Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12652. 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 14-Dec-2017 ****************************************** %chk=H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcall) pm6 geom=connectivity in tegral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,131=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=200,44=3,71=1,131=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=200,44=3,71=1,131=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.27157 -0.08671 0.01665 C -0.18385 -0.31773 0.78923 C 0.75438 0.74898 1.12858 C 0.4814 2.08273 0.60025 C -0.69168 2.25788 -0.25051 C -1.53447 1.23331 -0.51908 H 2.48904 1.21359 2.33339 H -1.97564 -0.88194 -0.22877 H 0.02902 -1.30965 1.18674 C 1.92238 0.46355 1.79414 C 1.3735 3.10602 0.77258 H -0.8657 3.25606 -0.65332 H -2.41747 1.3635 -1.14093 H 1.30221 4.03373 0.21783 H 2.13076 3.12608 1.54872 H 2.15392 -0.54295 2.11908 O 3.01144 2.21645 -0.20112 S 3.30961 0.80456 -0.0415 O 3.06116 -0.29787 -0.911 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.271567 -0.086705 0.016646 2 6 0 -0.183851 -0.317731 0.789229 3 6 0 0.754384 0.748976 1.128583 4 6 0 0.481404 2.082732 0.600252 5 6 0 -0.691675 2.257880 -0.250508 6 6 0 -1.534469 1.233307 -0.519077 7 1 0 2.489042 1.213593 2.333391 8 1 0 -1.975638 -0.881941 -0.228768 9 1 0 0.029020 -1.309649 1.186736 10 6 0 1.922376 0.463555 1.794145 11 6 0 1.373504 3.106019 0.772585 12 1 0 -0.865701 3.256062 -0.653320 13 1 0 -2.417470 1.363503 -1.140933 14 1 0 1.302206 4.033735 0.217827 15 1 0 2.130764 3.126085 1.548718 16 1 0 2.153919 -0.542951 2.119085 17 8 0 3.011439 2.216446 -0.201118 18 16 0 3.309615 0.804558 -0.041499 19 8 0 3.061161 -0.297868 -0.911004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354025 0.000000 3 C 2.457487 1.460585 0.000000 4 C 2.849554 2.498099 1.460328 0.000000 5 C 2.429964 2.823599 2.503951 1.459652 0.000000 6 C 1.448637 2.437530 2.861505 2.457268 1.353581 7 H 4.604374 3.445830 2.162515 2.791018 4.228951 8 H 1.090112 2.136622 3.457645 3.938733 3.392272 9 H 2.134533 1.089600 2.183454 3.472299 3.913098 10 C 3.696425 2.460987 1.374279 2.474574 3.772727 11 C 4.214419 3.761342 2.462863 1.368451 2.455814 12 H 3.433318 3.913804 3.476397 2.182393 1.090371 13 H 2.180868 3.397223 3.948291 3.457237 2.138021 14 H 4.862387 4.633586 3.452423 2.150902 2.710823 15 H 4.923933 4.218309 2.778774 2.169922 3.457912 16 H 4.045042 2.698965 2.146827 3.463867 4.642955 17 O 4.867861 4.196751 3.002644 2.657283 3.703675 18 S 4.667436 3.762173 2.810941 3.169282 4.262177 19 O 4.435950 3.663508 3.252233 3.821819 4.588233 6 7 8 9 10 6 C 0.000000 7 H 4.932099 0.000000 8 H 2.180180 5.557813 0.000000 9 H 3.438157 3.705844 2.491032 0.000000 10 C 4.230046 1.083722 4.593152 2.664206 0.000000 11 C 3.692120 2.694776 5.303139 4.634359 2.885734 12 H 2.134669 4.934209 4.305261 5.003204 4.643442 13 H 1.087817 6.013922 2.463591 4.306866 5.315906 14 H 4.053659 3.719864 5.925165 5.577772 3.951655 15 H 4.614360 2.098023 6.007185 4.921798 2.681926 16 H 4.870236 1.801022 4.762412 2.443828 1.082706 17 O 4.661860 2.775311 5.871261 4.822272 2.870498 18 S 4.886415 2.545732 5.550968 4.091544 2.326006 19 O 4.859827 3.624629 5.116242 3.823361 3.032231 11 12 13 14 15 11 C 0.000000 12 H 2.658901 0.000000 13 H 4.590141 2.495503 0.000000 14 H 1.083281 2.462416 4.776228 0.000000 15 H 1.084540 3.720842 5.570220 1.811521 0.000000 16 H 3.967000 5.588992 5.929577 5.028544 3.713177 17 O 2.102919 4.039493 5.575286 2.529730 2.159851 18 S 3.115763 4.880314 5.858385 3.811105 3.050896 19 O 4.155611 5.302553 5.729609 4.809466 4.317328 16 17 18 19 16 H 0.000000 17 O 3.705800 0.000000 18 S 2.796344 1.451832 0.000000 19 O 3.172474 2.613080 1.425872 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6575062 0.8107407 0.6888749 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0618097854 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.540825051388E-02 A.U. after 22 cycles NFock= 21 Conv=0.94D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.54D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.87D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.80D-06 Max=9.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.33D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.46D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=4.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74639 -0.71336 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43961 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37827 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03546 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16929 0.18169 0.18731 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22320 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28456 0.29400 Alpha virt. eigenvalues -- 0.30004 0.30519 0.33597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058297 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243019 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808441 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141919 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079277 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209056 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826677 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857454 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838217 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.529622 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101491 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856483 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846398 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852581 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.848866 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.826411 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.645434 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.808476 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.621880 Mulliken charges: 1 1 C -0.058297 2 C -0.243019 3 C 0.191559 4 C -0.141919 5 C -0.079277 6 C -0.209056 7 H 0.173323 8 H 0.142546 9 H 0.161783 10 C -0.529622 11 C -0.101491 12 H 0.143517 13 H 0.153602 14 H 0.147419 15 H 0.151134 16 H 0.173589 17 O -0.645434 18 S 1.191524 19 O -0.621880 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084249 2 C -0.081236 3 C 0.191559 4 C -0.141919 5 C 0.064239 6 C -0.055454 10 C -0.182710 11 C 0.197062 17 O -0.645434 18 S 1.191524 19 O -0.621880 APT charges: 1 1 C -0.058297 2 C -0.243019 3 C 0.191559 4 C -0.141919 5 C -0.079277 6 C -0.209056 7 H 0.173323 8 H 0.142546 9 H 0.161783 10 C -0.529622 11 C -0.101491 12 H 0.143517 13 H 0.153602 14 H 0.147419 15 H 0.151134 16 H 0.173589 17 O -0.645434 18 S 1.191524 19 O -0.621880 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.084249 2 C -0.081236 3 C 0.191559 4 C -0.141919 5 C 0.064239 6 C -0.055454 10 C -0.182710 11 C 0.197062 17 O -0.645434 18 S 1.191524 19 O -0.621880 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4334 Y= 1.3978 Z= 2.4956 Tot= 2.8930 N-N= 3.410618097854D+02 E-N=-6.107038419641D+02 KE=-3.438850343472D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.474 5.276 124.266 19.028 1.583 50.913 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000548 0.000000111 0.000000512 2 6 -0.000000492 -0.000000149 -0.000000721 3 6 0.000002399 -0.000000756 -0.000001168 4 6 0.000001179 0.000003781 0.000000442 5 6 -0.000000319 -0.000000402 -0.000000736 6 6 0.000000131 0.000000020 -0.000000019 7 1 0.000001464 -0.000000712 -0.000001895 8 1 -0.000000230 -0.000000154 -0.000000136 9 1 -0.000000030 -0.000000131 0.000000218 10 6 0.000000266 -0.000000322 -0.000000490 11 6 -0.000001822 0.000000437 0.000000413 12 1 0.000000112 0.000000121 -0.000000054 13 1 -0.000000011 0.000000064 0.000000014 14 1 0.000000374 -0.000001192 -0.000000560 15 1 0.000000193 -0.000000056 -0.000000939 16 1 0.000002169 0.000001565 -0.000002853 17 8 -0.000001620 -0.000002276 0.000002635 18 16 -0.000004363 -0.000000719 0.000003984 19 8 0.000000053 0.000000772 0.000001353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004363 RMS 0.000001370 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2658 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.557664 -1.160308 -0.210969 2 6 0 -1.468784 -1.391561 0.562214 3 6 0 -0.531141 -0.325723 0.897347 4 6 0 -0.802509 1.003912 0.370000 5 6 0 -1.974598 1.182726 -0.477654 6 6 0 -2.819869 0.158250 -0.745910 7 1 0 1.201795 0.136524 2.108511 8 1 0 -3.261463 -1.956166 -0.455368 9 1 0 -1.256609 -2.383502 0.959824 10 6 0 0.648294 -0.611719 1.552472 11 6 0 0.104824 2.022234 0.532979 12 1 0 -2.148663 2.180990 -0.880080 13 1 0 -3.703170 0.290549 -1.366777 14 1 0 0.039809 2.945234 -0.031124 15 1 0 0.842585 2.051311 1.328474 16 1 0 0.876424 -1.619018 1.878139 17 8 0 1.709963 1.146741 -0.421317 18 16 0 2.019370 -0.269601 -0.262570 19 8 0 1.773718 -1.370113 -1.137938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355341 0.000000 3 C 2.455950 1.458595 0.000000 4 C 2.846391 2.493825 1.455908 0.000000 5 C 2.429176 2.822079 2.499923 1.457493 0.000000 6 C 1.446896 2.436911 2.858811 2.455634 1.354989 7 H 4.603835 3.443555 2.164176 2.791419 4.227560 8 H 1.090163 2.137276 3.455842 3.935702 3.392516 9 H 2.135346 1.089522 2.182810 3.468238 3.911500 10 C 3.699843 2.463896 1.379148 2.472516 3.771076 11 C 4.215551 3.759135 2.459699 1.373607 2.459706 12 H 3.432093 3.912233 3.472641 2.181821 1.090310 13 H 2.180153 3.397497 3.945608 3.455303 2.138804 14 H 4.861552 4.629870 3.447783 2.153864 2.713607 15 H 4.924030 4.216983 2.779080 2.173028 3.457320 16 H 4.045706 2.698776 2.148442 3.460211 4.639812 17 O 4.855858 4.185062 2.988239 2.638011 3.685168 18 S 4.663181 3.755833 2.802439 3.159902 4.255267 19 O 4.434429 3.661256 3.247385 3.814030 4.582885 6 7 8 9 10 6 C 0.000000 7 H 4.931732 0.000000 8 H 2.179490 5.556393 0.000000 9 H 3.437123 3.703210 2.490948 0.000000 10 C 4.231261 1.084164 4.596212 2.668164 0.000000 11 C 3.696461 2.691012 5.304374 4.631004 2.876184 12 H 2.135415 4.933263 4.305202 5.001559 4.641067 13 H 1.087750 6.013322 2.464447 4.306888 5.317081 14 H 4.056595 3.717136 5.924703 5.572980 3.940806 15 H 4.615227 2.098546 6.007094 4.920374 2.679487 16 H 4.868973 1.800241 4.762460 2.444906 1.082937 17 O 4.647780 2.771066 5.860398 4.813597 2.848714 18 S 4.882101 2.540746 5.546970 4.085935 2.300276 19 O 4.857018 3.624429 5.114920 3.822361 3.013312 11 12 13 14 15 11 C 0.000000 12 H 2.664610 0.000000 13 H 4.594413 2.495423 0.000000 14 H 1.083683 2.468645 4.779249 0.000000 15 H 1.085333 3.720496 5.570328 1.814402 0.000000 16 H 3.957719 5.585605 5.928626 5.017729 3.711413 17 O 2.062435 4.021085 5.561382 2.485205 2.152292 18 S 3.090451 4.874342 5.854956 3.782511 3.050061 19 O 4.133424 5.297348 5.727694 4.780554 4.319299 16 17 18 19 16 H 0.000000 17 O 3.692115 0.000000 18 S 2.776669 1.458409 0.000000 19 O 3.156551 2.617664 1.427495 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6663209 0.8141055 0.6909786 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4276084346 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -2.429353 -2.031188 -0.430659 Rot= 1.000000 0.000027 -0.000017 0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.557951624978E-02 A.U. after 15 cycles NFock= 14 Conv=0.67D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=9.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.16D-04 Max=4.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.76D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.36D-06 Max=9.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.27D-06 Max=2.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.46D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.55D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.00D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.96D-09 Max=4.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000146857 0.000235926 -0.000061169 2 6 0.000200603 0.000172499 0.000189009 3 6 -0.000348795 0.000146558 -0.000564669 4 6 -0.000157902 -0.000769068 -0.000285579 5 6 0.000407382 0.000043074 0.000198463 6 6 -0.000026074 -0.000190364 0.000126298 7 1 -0.000095670 -0.000089923 0.000041382 8 1 0.000001392 0.000005388 0.000007487 9 1 0.000001978 0.000008117 0.000005202 10 6 0.001599159 0.000013021 -0.001418169 11 6 0.002405119 -0.000869320 -0.001280855 12 1 0.000023082 -0.000003630 0.000007189 13 1 0.000003269 0.000014492 0.000013813 14 1 0.000157332 -0.000121165 -0.000119824 15 1 -0.000187316 0.000063804 0.000005863 16 1 0.000042827 -0.000006938 -0.000075722 17 8 -0.002412899 0.001273282 0.001139699 18 16 -0.001205616 -0.000227692 0.001945412 19 8 -0.000261017 0.000301936 0.000126171 ------------------------------------------------------------------- Cartesian Forces: Max 0.002412899 RMS 0.000709392 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 = 0.000003057 at pt 43 Maximum DWI gradient std dev = 0.071670139 at pt 42 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 0.26571 # 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 -2.558313 -1.158948 -0.211017 2 6 0 -1.468025 -1.390275 0.563249 3 6 0 -0.531958 -0.325139 0.893789 4 6 0 -0.801699 0.999512 0.367836 5 6 0 -1.972122 1.182533 -0.476393 6 6 0 -2.819830 0.157625 -0.744925 7 1 0 1.198070 0.134300 2.113704 8 1 0 -3.261300 -1.955850 -0.454590 9 1 0 -1.256384 -2.382355 0.960535 10 6 0 0.660017 -0.611509 1.539047 11 6 0 0.122800 2.013102 0.521242 12 1 0 -2.146426 2.180698 -0.878748 13 1 0 -3.703013 0.292206 -1.365350 14 1 0 0.060538 2.932548 -0.049717 15 1 0 0.837559 2.053313 1.337769 16 1 0 0.882642 -1.619420 1.867468 17 8 0 1.694325 1.153352 -0.413436 18 16 0 2.015270 -0.269432 -0.256170 19 8 0 1.771987 -1.368217 -1.137203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357103 0.000000 3 C 2.453966 1.456019 0.000000 4 C 2.842484 2.488627 1.450548 0.000000 5 C 2.428287 2.820339 2.494904 1.454685 0.000000 6 C 1.444581 2.436123 2.855312 2.453542 1.356892 7 H 4.602959 3.440393 2.166166 2.792082 4.225814 8 H 1.090216 2.138155 3.453498 3.931944 3.392920 9 H 2.136418 1.089427 2.182060 3.463388 3.909664 10 C 3.704060 2.467230 1.385341 2.470574 3.769448 11 C 4.217401 3.757056 2.456598 1.380433 2.464511 12 H 3.430561 3.910426 3.468085 2.181160 1.090231 13 H 2.179144 3.397854 3.942133 3.452802 2.139839 14 H 4.860528 4.625909 3.442932 2.157412 2.715936 15 H 4.924359 4.215911 2.780240 2.176794 3.455973 16 H 4.046271 2.697986 2.150421 3.456112 4.636195 17 O 4.844857 4.174256 2.975082 2.619959 3.667104 18 S 4.659500 3.749811 2.795332 3.151970 4.249234 19 O 4.433183 3.659194 3.243625 3.807248 4.578356 6 7 8 9 10 6 C 0.000000 7 H 4.931108 0.000000 8 H 2.178524 5.554353 0.000000 9 H 3.435762 3.699688 2.490818 0.000000 10 C 4.232899 1.084418 4.599844 2.672670 0.000000 11 C 3.702033 2.687385 5.306313 4.627653 2.865853 12 H 2.136400 4.932358 4.305099 4.999659 4.638779 13 H 1.087681 6.012434 2.465430 4.306857 5.318670 14 H 4.059560 3.715448 5.924100 5.568041 3.929870 15 H 4.616032 2.101108 6.007211 4.919559 2.678304 16 H 4.867319 1.798795 4.762079 2.445410 1.083194 17 O 4.634540 2.769688 5.850389 4.805799 2.827847 18 S 4.878468 2.539118 5.543064 4.080261 2.275199 19 O 4.854571 3.627028 5.113242 3.820996 2.995229 11 12 13 14 15 11 C 0.000000 12 H 2.671599 0.000000 13 H 4.599735 2.495225 0.000000 14 H 1.084089 2.474522 4.781905 0.000000 15 H 1.085917 3.719320 5.570022 1.817122 0.000000 16 H 3.947772 5.581922 5.927365 5.007181 3.711009 17 O 2.020516 4.002914 5.547880 2.442763 2.147254 18 S 3.065253 4.869338 5.851878 3.757163 3.053324 19 O 4.111396 5.292972 5.725791 4.754814 4.324986 16 17 18 19 16 H 0.000000 17 O 3.680981 0.000000 18 S 2.759557 1.466987 0.000000 19 O 3.143578 2.624534 1.429242 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6745792 0.8172187 0.6928727 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7611405064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= 0.000220 -0.000118 -0.000109 Rot= 1.000000 0.000021 -0.000001 0.000034 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.620326089006E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=9.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.47D-04 Max=5.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.10D-05 Max=9.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.79D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.73D-06 Max=9.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.45D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.28D-07 Max=6.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.57D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.38D-08 Max=3.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.78D-09 Max=5.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000291708 0.000484765 -0.000110922 2 6 0.000359012 0.000408453 0.000396533 3 6 -0.000604865 0.000240333 -0.001198176 4 6 -0.000142666 -0.001573310 -0.000675059 5 6 0.000832328 0.000042575 0.000467883 6 6 -0.000044466 -0.000357744 0.000291887 7 1 -0.000170502 -0.000134907 0.000109613 8 1 0.000006940 0.000008680 0.000014799 9 1 0.000005801 0.000023788 0.000013650 10 6 0.003640584 0.000088130 -0.003616594 11 6 0.005648750 -0.002420028 -0.003251021 12 1 0.000051625 -0.000007608 0.000027396 13 1 0.000005733 0.000036260 0.000029598 14 1 0.000435846 -0.000272613 -0.000374066 15 1 -0.000306026 0.000101350 0.000106601 16 1 0.000121369 -0.000008422 -0.000213810 17 8 -0.005976221 0.002997408 0.002955063 18 16 -0.002927787 -0.000325465 0.004745093 19 8 -0.000643747 0.000668354 0.000281532 ------------------------------------------------------------------- Cartesian Forces: Max 0.005976221 RMS 0.001714808 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 = 0.000004381 at pt 68 Maximum DWI gradient std dev = 0.039763364 at pt 20 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 0.53135 # 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 -2.559111 -1.157489 -0.211254 2 6 0 -1.467179 -1.388901 0.564411 3 6 0 -0.533392 -0.324432 0.890074 4 6 0 -0.801480 0.994795 0.365681 5 6 0 -1.969692 1.182448 -0.474866 6 6 0 -2.819899 0.156695 -0.743956 7 1 0 1.193103 0.131813 2.120072 8 1 0 -3.260964 -1.955688 -0.454071 9 1 0 -1.256074 -2.381237 0.961059 10 6 0 0.671821 -0.611107 1.526097 11 6 0 0.141418 2.004046 0.509546 12 1 0 -2.144375 2.180352 -0.877455 13 1 0 -3.702726 0.293718 -1.364250 14 1 0 0.079256 2.920965 -0.066432 15 1 0 0.830821 2.056676 1.347698 16 1 0 0.887653 -1.619540 1.858377 17 8 0 1.678826 1.160994 -0.405591 18 16 0 2.011528 -0.269666 -0.250035 19 8 0 1.770299 -1.366726 -1.136601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359237 0.000000 3 C 2.451621 1.452965 0.000000 4 C 2.838036 2.482872 1.444722 0.000000 5 C 2.427388 2.818590 2.489319 1.451362 0.000000 6 C 1.441825 2.435270 2.851254 2.451065 1.359202 7 H 4.601792 3.436531 2.168372 2.793025 4.223838 8 H 1.090265 2.139209 3.450705 3.927646 3.393481 9 H 2.137705 1.089323 2.181227 3.458138 3.907810 10 C 3.708887 2.470855 1.392568 2.469029 3.768061 11 C 4.219919 3.755353 2.453972 1.388648 2.469995 12 H 3.428851 3.908598 3.463145 2.180435 1.090140 13 H 2.177902 3.398324 3.938117 3.449840 2.141087 14 H 4.859603 4.622160 3.438436 2.161608 2.717986 15 H 4.924716 4.215014 2.782117 2.180908 3.453822 16 H 4.046856 2.696808 2.152739 3.451965 4.632449 17 O 4.834589 4.164158 2.962963 2.602769 3.649239 18 S 4.656230 3.743983 2.789169 3.144993 4.243736 19 O 4.432137 3.657211 3.240491 3.801010 4.574244 6 7 8 9 10 6 C 0.000000 7 H 4.930259 0.000000 8 H 2.177322 5.551808 0.000000 9 H 3.434198 3.695565 2.490635 0.000000 10 C 4.234946 1.084653 4.603885 2.677575 0.000000 11 C 3.708554 2.684229 5.308884 4.624668 2.855473 12 H 2.137603 4.931575 4.304980 4.997730 4.636838 13 H 1.087623 6.011310 2.466456 4.306802 5.320665 14 H 4.062675 3.714945 5.923603 5.563469 3.919543 15 H 4.616568 2.105447 6.007340 4.919318 2.678465 16 H 4.865499 1.796948 4.761453 2.445594 1.083480 17 O 4.621865 2.770218 5.841026 4.798830 2.808170 18 S 4.875287 2.539372 5.539266 4.074641 2.250786 19 O 4.852308 3.631073 5.111392 3.819469 2.977847 11 12 13 14 15 11 C 0.000000 12 H 2.679498 0.000000 13 H 4.605841 2.494958 0.000000 14 H 1.084599 2.480081 4.784365 0.000000 15 H 1.086529 3.717310 5.569177 1.819782 0.000000 16 H 3.937840 5.578275 5.925998 4.997457 3.711952 17 O 1.977837 3.984798 5.534645 2.402322 2.143684 18 S 3.040401 4.864954 5.849066 3.734636 3.059197 19 O 4.089640 5.289006 5.723888 4.731720 4.332902 16 17 18 19 16 H 0.000000 17 O 3.671903 0.000000 18 S 2.744204 1.477050 0.000000 19 O 3.132551 2.632890 1.430989 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6822977 0.8201483 0.6946036 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0685987617 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= 0.000157 -0.000094 -0.000061 Rot= 1.000000 0.000016 0.000008 0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.746334346377E-02 A.U. after 16 cycles NFock= 15 Conv=0.57D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.75D-04 Max=5.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.42D-05 Max=1.01D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.73D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.72D-06 Max=9.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.47D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.02D-07 Max=7.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.60D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.68D-08 Max=4.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.55D-09 Max=7.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000528453 0.000841622 -0.000224357 2 6 0.000577037 0.000759489 0.000705687 3 6 -0.001079661 0.000371188 -0.002072981 4 6 -0.000247663 -0.002678200 -0.001197262 5 6 0.001369221 0.000058051 0.000916236 6 6 -0.000096329 -0.000664165 0.000510841 7 1 -0.000292793 -0.000189469 0.000242844 8 1 0.000019432 0.000007996 0.000017478 9 1 0.000014002 0.000045078 0.000019390 10 6 0.006369286 0.000263641 -0.006500654 11 6 0.010215471 -0.004572213 -0.005965138 12 1 0.000086998 -0.000015576 0.000053464 13 1 0.000014042 0.000062210 0.000040282 14 1 0.000759107 -0.000467946 -0.000661140 15 1 -0.000487248 0.000189225 0.000278471 16 1 0.000196769 -0.000001932 -0.000364111 17 8 -0.010785783 0.005804678 0.005433212 18 16 -0.004947998 -0.000776887 0.008346523 19 8 -0.001155435 0.000963211 0.000421215 ------------------------------------------------------------------- Cartesian Forces: Max 0.010785783 RMS 0.003085266 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004738 at pt 68 Maximum DWI gradient std dev = 0.017420694 at pt 11 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 0.79703 # 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 -2.560055 -1.155945 -0.211650 2 6 0 -1.466245 -1.387468 0.565688 3 6 0 -0.535329 -0.323728 0.886253 4 6 0 -0.801778 0.989897 0.363482 5 6 0 -1.967299 1.182484 -0.473113 6 6 0 -2.820062 0.155493 -0.742997 7 1 0 1.187262 0.129088 2.127087 8 1 0 -3.260487 -1.955656 -0.453766 9 1 0 -1.255726 -2.380178 0.961421 10 6 0 0.683615 -0.610576 1.513646 11 6 0 0.160563 1.995090 0.497910 12 1 0 -2.142490 2.179976 -0.876229 13 1 0 -3.702320 0.295106 -1.363451 14 1 0 0.096162 2.910456 -0.081425 15 1 0 0.822667 2.061154 1.357731 16 1 0 0.891791 -1.619472 1.850469 17 8 0 1.663459 1.169528 -0.397788 18 16 0 2.008115 -0.270255 -0.244142 19 8 0 1.768646 -1.365559 -1.136094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361719 0.000000 3 C 2.448978 1.449451 0.000000 4 C 2.833188 2.476745 1.438714 0.000000 5 C 2.426515 2.816881 2.483363 1.447557 0.000000 6 C 1.438681 2.434380 2.846773 2.448264 1.361893 7 H 4.600368 3.432055 2.170721 2.794204 4.221604 8 H 1.090303 2.140427 3.447510 3.922936 3.394206 9 H 2.139186 1.089219 2.180277 3.452682 3.905994 10 C 3.714226 2.474688 1.400617 2.467951 3.766912 11 C 4.223063 3.754037 2.451936 1.398064 2.476088 12 H 3.427010 3.906800 3.458012 2.179606 1.090039 13 H 2.176457 3.398922 3.933696 3.446474 2.142531 14 H 4.858813 4.618660 3.434404 2.166283 2.719775 15 H 4.924987 4.214195 2.784620 2.185164 3.450791 16 H 4.047522 2.695333 2.155304 3.447915 4.628649 17 O 4.824991 4.154703 2.951820 2.586346 3.631562 18 S 4.653352 3.738337 2.783839 3.138899 4.238726 19 O 4.431274 3.655278 3.237838 3.795257 4.570487 6 7 8 9 10 6 C 0.000000 7 H 4.929170 0.000000 8 H 2.175909 5.548822 0.000000 9 H 3.432465 3.690987 2.490389 0.000000 10 C 4.237340 1.084930 4.608241 2.682814 0.000000 11 C 3.715924 2.681471 5.312030 4.622087 2.845135 12 H 2.139015 4.930852 4.304862 4.995830 4.635252 13 H 1.087583 6.009945 2.467524 4.306739 5.323005 14 H 4.065938 3.715378 5.923240 5.559311 3.909862 15 H 4.616717 2.111330 6.007364 4.919574 2.679885 16 H 4.863581 1.794793 4.760665 2.445590 1.083817 17 O 4.609706 2.772052 5.832250 4.792651 2.789703 18 S 4.872516 2.540867 5.535584 4.069130 2.227092 19 O 4.850192 3.635976 5.109399 3.817833 2.961151 11 12 13 14 15 11 C 0.000000 12 H 2.688215 0.000000 13 H 4.612644 2.494632 0.000000 14 H 1.085206 2.485332 4.786660 0.000000 15 H 1.087216 3.714412 5.567699 1.822168 0.000000 16 H 3.927998 5.574725 5.924589 4.988536 3.714105 17 O 1.934560 3.966757 5.521658 2.363755 2.140975 18 S 3.015937 4.861142 5.846500 3.714696 3.067043 19 O 4.068151 5.285389 5.721973 4.711033 4.342395 16 17 18 19 16 H 0.000000 17 O 3.664512 0.000000 18 S 2.730194 1.488412 0.000000 19 O 3.122963 2.642503 1.432694 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6894972 0.8229085 0.6961791 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3533478285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= 0.000107 -0.000074 -0.000029 Rot= 1.000000 0.000013 0.000016 0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.954893180648E-02 A.U. after 16 cycles NFock= 15 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.93D-04 Max=6.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.77D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=8.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.40D-06 Max=2.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.36D-07 Max=8.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.70D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.27D-08 Max=5.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.69D-09 Max=9.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000877709 0.001313419 -0.000410040 2 6 0.000866864 0.001201199 0.001129758 3 6 -0.001800458 0.000461588 -0.003167878 4 6 -0.000520489 -0.004031571 -0.001890422 5 6 0.002007842 0.000126682 0.001545668 6 6 -0.000189372 -0.001135761 0.000785896 7 1 -0.000464885 -0.000262032 0.000429507 8 1 0.000039283 0.000002948 0.000014833 9 1 0.000024416 0.000068260 0.000020628 10 6 0.009688851 0.000505589 -0.009880619 11 6 0.016046168 -0.007231448 -0.009337671 12 1 0.000126809 -0.000026896 0.000081117 13 1 0.000029088 0.000091078 0.000043591 14 1 0.001090957 -0.000676604 -0.000949661 15 1 -0.000749889 0.000339884 0.000496901 16 1 0.000263270 0.000007586 -0.000513831 17 8 -0.016699922 0.009816827 0.008462318 18 16 -0.007095288 -0.001735218 0.012598696 19 8 -0.001785535 0.001164471 0.000541207 ------------------------------------------------------------------- Cartesian Forces: Max 0.016699922 RMS 0.004784716 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 = 0.000003863 at pt 69 Maximum DWI gradient std dev = 0.009326716 at pt 15 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 1.06274 # 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 -2.561130 -1.154342 -0.212159 2 6 0 -1.465244 -1.386011 0.567063 3 6 0 -0.537584 -0.323170 0.882398 4 6 0 -0.802433 0.984997 0.361178 5 6 0 -1.964944 1.182640 -0.471184 6 6 0 -2.820299 0.154081 -0.742036 7 1 0 1.180887 0.126137 2.134295 8 1 0 -3.259899 -1.955726 -0.453626 9 1 0 -1.255382 -2.379207 0.961652 10 6 0 0.695291 -0.609974 1.501655 11 6 0 0.180108 1.986182 0.486313 12 1 0 -2.140736 2.179587 -0.875090 13 1 0 -3.701815 0.296403 -1.362907 14 1 0 0.111493 2.900900 -0.094898 15 1 0 0.813360 2.066509 1.367401 16 1 0 0.895352 -1.619321 1.843358 17 8 0 1.648184 1.178832 -0.390032 18 16 0 2.004982 -0.271139 -0.238435 19 8 0 1.767008 -1.364633 -1.135653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364487 0.000000 3 C 2.446147 1.445551 0.000000 4 C 2.828162 2.470503 1.432871 0.000000 5 C 2.425699 2.815249 2.477298 1.443371 0.000000 6 C 1.435238 2.433475 2.842067 2.445258 1.364891 7 H 4.598713 3.427071 2.173078 2.795558 4.219120 8 H 1.090322 2.141768 3.444009 3.918022 3.395078 9 H 2.140819 1.089120 2.179175 3.447261 3.904261 10 C 3.719916 2.478630 1.409155 2.467348 3.765955 11 C 4.226717 3.753050 2.450525 1.408338 2.482686 12 H 3.425097 3.905072 3.452920 2.178636 1.089929 13 H 2.174867 3.399640 3.929074 3.442825 2.144133 14 H 4.858153 4.615398 3.430895 2.171163 2.721323 15 H 4.925045 4.213367 2.787623 2.189278 3.446824 16 H 4.048286 2.693654 2.157952 3.444097 4.624866 17 O 4.815980 4.145827 2.941542 2.570489 3.614041 18 S 4.650819 3.732859 2.779140 3.133528 4.234143 19 O 4.430557 3.653375 3.235478 3.789893 4.567010 6 7 8 9 10 6 C 0.000000 7 H 4.927835 0.000000 8 H 2.174331 5.545455 0.000000 9 H 3.430608 3.686089 2.490068 0.000000 10 C 4.239966 1.085309 4.612776 2.688292 0.000000 11 C 3.723960 2.679024 5.315616 4.619870 2.834848 12 H 2.140603 4.930135 4.304761 4.994004 4.633964 13 H 1.087569 6.008343 2.468637 4.306681 5.325578 14 H 4.069301 3.716479 5.922988 5.555554 3.900775 15 H 4.616339 2.118547 6.007158 4.920235 2.682448 16 H 4.861613 1.792428 4.759770 2.445504 1.084235 17 O 4.597974 2.774664 5.823983 4.787211 2.772421 18 S 4.870089 2.542992 5.532008 4.063759 2.204090 19 O 4.848176 3.641221 5.107283 3.816135 2.945078 11 12 13 14 15 11 C 0.000000 12 H 2.697618 0.000000 13 H 4.619988 2.494256 0.000000 14 H 1.085921 2.490287 4.788796 0.000000 15 H 1.088015 3.710557 5.565488 1.824047 0.000000 16 H 3.918264 5.571310 5.923181 4.980328 3.717337 17 O 1.890778 3.948760 5.508870 2.326809 2.138568 18 S 2.991810 4.857816 5.844149 3.696991 3.076243 19 O 4.046849 5.282031 5.720027 4.692406 4.352868 16 17 18 19 16 H 0.000000 17 O 3.658476 0.000000 18 S 2.717118 1.500901 0.000000 19 O 3.114346 2.653165 1.434350 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6962289 0.8255282 0.6976180 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6203500895 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= 0.000067 -0.000058 -0.000012 Rot= 1.000000 0.000010 0.000020 0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125993384989E-01 A.U. after 17 cycles NFock= 16 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=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=7.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.94D-04 Max=6.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=9.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.50D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.29D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.52D-07 Max=7.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.66D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.94D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=9.98D-09 Max=1.12D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.97D-09 Max=1.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001317012 0.001846715 -0.000636229 2 6 0.001197716 0.001668009 0.001634506 3 6 -0.002622165 0.000382618 -0.004349699 4 6 -0.000878759 -0.005396655 -0.002761420 5 6 0.002682730 0.000265234 0.002292513 6 6 -0.000315200 -0.001715401 0.001102053 7 1 -0.000656302 -0.000349927 0.000621182 8 1 0.000063905 -0.000006138 0.000007851 9 1 0.000032448 0.000088269 0.000017957 10 6 0.013218978 0.000758578 -0.013410565 11 6 0.022597896 -0.010192696 -0.013077460 12 1 0.000166815 -0.000038775 0.000106583 13 1 0.000049901 0.000121329 0.000039627 14 1 0.001397780 -0.000872347 -0.001208953 15 1 -0.001068446 0.000534816 0.000704537 16 1 0.000328795 0.000014952 -0.000665099 17 8 -0.023204975 0.014697578 0.011762598 18 16 -0.009180161 -0.003114844 0.017162945 19 8 -0.002493944 0.001308686 0.000657073 ------------------------------------------------------------------- Cartesian Forces: Max 0.023204975 RMS 0.006663381 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 = 0.000001573 at pt 71 Maximum DWI gradient std dev = 0.005948315 at pt 12 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 1.32847 # 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 -2.562308 -1.152714 -0.212728 2 6 0 -1.464212 -1.384567 0.568511 3 6 0 -0.539939 -0.322886 0.878578 4 6 0 -0.803247 0.980283 0.358714 5 6 0 -1.962642 1.182905 -0.469133 6 6 0 -2.820589 0.152540 -0.741062 7 1 0 1.174331 0.122990 2.141252 8 1 0 -3.259232 -1.955873 -0.453600 9 1 0 -1.255085 -2.378341 0.961791 10 6 0 0.706753 -0.609350 1.490024 11 6 0 0.199918 1.977220 0.474710 12 1 0 -2.139080 2.179207 -0.874033 13 1 0 -3.701228 0.297649 -1.362558 14 1 0 0.125553 2.892103 -0.107113 15 1 0 0.803210 2.072469 1.376276 16 1 0 0.898650 -1.619171 1.836635 17 8 0 1.632949 1.188765 -0.382314 18 16 0 2.002058 -0.272247 -0.232837 19 8 0 1.765360 -1.363852 -1.135248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367444 0.000000 3 C 2.443264 1.441384 0.000000 4 C 2.823210 2.464428 1.427529 0.000000 5 C 2.424965 2.813725 2.471399 1.438952 0.000000 6 C 1.431620 2.432579 2.837363 2.442199 1.368090 7 H 4.596859 3.421718 2.175287 2.797000 4.216411 8 H 1.090315 2.143175 3.440334 3.913148 3.396073 9 H 2.142542 1.089031 2.177901 3.442124 3.902646 10 C 3.725770 2.482587 1.417804 2.467163 3.765122 11 C 4.230715 3.752298 2.449691 1.419041 2.489667 12 H 3.423177 3.903443 3.448096 2.177506 1.089813 13 H 2.173200 3.400458 3.924475 3.439050 2.145826 14 H 4.857602 4.612345 3.427918 2.175941 2.722678 15 H 4.924779 4.212456 2.790963 2.192944 3.441917 16 H 4.049160 2.691894 2.160502 3.440620 4.621167 17 O 4.807438 4.137452 2.931959 2.554924 3.596644 18 S 4.648555 3.727525 2.774808 3.128658 4.229911 19 O 4.429935 3.651487 3.233190 3.784790 4.563735 6 7 8 9 10 6 C 0.000000 7 H 4.926255 0.000000 8 H 2.172659 5.541787 0.000000 9 H 3.428683 3.681012 2.489661 0.000000 10 C 4.242684 1.085840 4.617341 2.693913 0.000000 11 C 3.732428 2.676754 5.319464 4.617921 2.824551 12 H 2.142315 4.929367 4.304694 4.992288 4.632880 13 H 1.087584 6.006518 2.469803 4.306638 5.328242 14 H 4.072696 3.717939 5.922811 5.552144 3.892148 15 H 4.615318 2.126825 6.006614 4.921187 2.685963 16 H 4.859653 1.789949 4.758836 2.445458 1.084759 17 O 4.586553 2.777515 5.816121 4.782426 2.756212 18 S 4.867922 2.545121 5.528517 4.058540 2.181675 19 O 4.846211 3.646295 5.105062 3.814426 2.929502 11 12 13 14 15 11 C 0.000000 12 H 2.707548 0.000000 13 H 4.627684 2.493837 0.000000 14 H 1.086766 2.494985 4.790782 0.000000 15 H 1.088969 3.705719 5.562478 1.825229 0.000000 16 H 3.908593 5.568052 5.921817 4.972669 3.721457 17 O 1.846545 3.930772 5.496218 2.291144 2.135892 18 S 2.967901 4.854872 5.841963 3.681058 3.086126 19 O 4.025586 5.278840 5.718028 4.675381 4.363690 16 17 18 19 16 H 0.000000 17 O 3.653414 0.000000 18 S 2.704521 1.514312 0.000000 19 O 3.106198 2.664638 1.435958 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7025908 0.8280475 0.6989480 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8763101057 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= 0.000041 -0.000048 -0.000010 Rot= 1.000000 0.000008 0.000023 0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.166463033237E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.99D-03 Max=6.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.80D-04 Max=6.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.98D-05 Max=9.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.44D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.61D-06 Max=6.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=5.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=2.05D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.25D-08 Max=7.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.95D-09 Max=1.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001780946 0.002343550 -0.000838084 2 6 0.001497367 0.002068400 0.002144508 3 6 -0.003278588 0.000036465 -0.005423763 4 6 -0.001125549 -0.006455417 -0.003760348 5 6 0.003285153 0.000459801 0.003039355 6 6 -0.000449532 -0.002274296 0.001430029 7 1 -0.000822245 -0.000443350 0.000758534 8 1 0.000088529 -0.000017714 -0.000000909 9 1 0.000033048 0.000100436 0.000013856 10 6 0.016424231 0.000964829 -0.016696581 11 6 0.028965041 -0.013181042 -0.016747189 12 1 0.000201846 -0.000047494 0.000127458 13 1 0.000073653 0.000151183 0.000031172 14 1 0.001647767 -0.001034252 -0.001413290 15 1 -0.001389119 0.000733882 0.000834645 16 1 0.000403945 0.000015621 -0.000822703 17 8 -0.029513264 0.019762741 0.014927774 18 16 -0.011040487 -0.004645752 0.021609100 19 8 -0.003220850 0.001462410 0.000786437 ------------------------------------------------------------------- Cartesian Forces: Max 0.029513264 RMS 0.008488772 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 = 0.000003299 at pt 27 Maximum DWI gradient std dev = 0.004625816 at pt 12 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 1.59420 # 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 -2.563560 -1.151099 -0.213304 2 6 0 -1.463193 -1.383172 0.570005 3 6 0 -0.542190 -0.322956 0.874843 4 6 0 -0.804014 0.975896 0.356047 5 6 0 -1.960412 1.183261 -0.467008 6 6 0 -2.820910 0.150956 -0.740062 7 1 0 1.167898 0.119675 2.147593 8 1 0 -3.258517 -1.956077 -0.453643 9 1 0 -1.254878 -2.377587 0.961879 10 6 0 0.717936 -0.608738 1.478624 11 6 0 0.219862 1.968096 0.463052 12 1 0 -2.137499 2.178857 -0.873036 13 1 0 -3.700577 0.298881 -1.362343 14 1 0 0.138617 2.883870 -0.118337 15 1 0 0.792539 2.078762 1.384003 16 1 0 0.901964 -1.619085 1.829939 17 8 0 1.617713 1.199184 -0.374619 18 16 0 1.999267 -0.273508 -0.227265 19 8 0 1.763678 -1.363124 -1.134848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370488 0.000000 3 C 2.440455 1.437091 0.000000 4 C 2.818558 2.458759 1.422926 0.000000 5 C 2.424333 2.812330 2.465889 1.434461 0.000000 6 C 1.427953 2.431711 2.832857 2.439232 1.371376 7 H 4.594831 3.416134 2.177204 2.798426 4.213512 8 H 1.090284 2.144589 3.436625 3.908535 3.397161 9 H 2.144289 1.088955 2.176467 3.437464 3.901172 10 C 3.731620 2.486496 1.426233 2.467301 3.764345 11 C 4.234887 3.751680 2.449329 1.429766 2.496912 12 H 3.421312 3.901935 3.443713 2.176222 1.089692 13 H 2.171529 3.401346 3.920088 3.435301 2.147540 14 H 4.857134 4.609475 3.425440 2.180357 2.723888 15 H 4.924103 4.211402 2.794458 2.195903 3.436118 16 H 4.050149 2.690178 2.162808 3.437535 4.617609 17 O 4.799260 4.129511 2.922884 2.539388 3.579353 18 S 4.646477 3.722314 2.770576 3.124043 4.225957 19 O 4.429355 3.649606 3.230764 3.779791 4.560585 6 7 8 9 10 6 C 0.000000 7 H 4.924441 0.000000 8 H 2.170973 5.537899 0.000000 9 H 3.426746 3.675878 2.489165 0.000000 10 C 4.245366 1.086540 4.621813 2.699602 0.000000 11 C 3.741093 2.674530 5.323399 4.616129 2.814167 12 H 2.144089 4.928496 4.304677 4.990703 4.631900 13 H 1.087625 6.004483 2.471029 4.306615 5.330865 14 H 4.076048 3.719494 5.922671 5.549021 3.883839 15 H 4.613579 2.135881 6.005658 4.922312 2.690200 16 H 4.857751 1.787432 4.757932 2.445572 1.085399 17 O 4.575337 2.780149 5.808574 4.778211 2.740929 18 S 4.865926 2.546707 5.525086 4.053477 2.159686 19 O 4.844248 3.650762 5.102752 3.812752 2.914260 11 12 13 14 15 11 C 0.000000 12 H 2.717848 0.000000 13 H 4.635535 2.493380 0.000000 14 H 1.087777 2.499463 4.792612 0.000000 15 H 1.090118 3.699914 5.558641 1.825607 0.000000 16 H 3.898911 5.564959 5.920527 4.965389 3.726246 17 O 1.801917 3.912773 5.483644 2.256451 2.132445 18 S 2.944079 4.852210 5.839884 3.666459 3.096054 19 O 4.004207 5.275732 5.715951 4.659515 4.374277 16 17 18 19 16 H 0.000000 17 O 3.648975 0.000000 18 S 2.691977 1.528436 0.000000 19 O 3.098068 2.676691 1.437523 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7087006 0.8305080 0.7001988 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1281264132 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= 0.000025 -0.000042 -0.000022 Rot= 1.000000 0.000007 0.000023 0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.215917655063E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=6.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=5.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.81D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.23D-06 Max=2.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.36D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=2.16D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=5.16D-08 Max=6.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.03D-08 Max=9.53D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.88D-09 Max=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002193658 0.002712087 -0.000951237 2 6 0.001691792 0.002323386 0.002579208 3 6 -0.003542343 -0.000571354 -0.006242955 4 6 -0.001072851 -0.006999197 -0.004795173 5 6 0.003718675 0.000676032 0.003666975 6 6 -0.000565073 -0.002678777 0.001739607 7 1 -0.000925054 -0.000530319 0.000801751 8 1 0.000108008 -0.000029412 -0.000008280 9 1 0.000022968 0.000102392 0.000011687 10 6 0.018864702 0.001079430 -0.019431426 11 6 0.034228341 -0.015895058 -0.019907083 12 1 0.000227650 -0.000050078 0.000143554 13 1 0.000096639 0.000178997 0.000022574 14 1 0.001816248 -0.001148989 -0.001547547 15 1 -0.001653643 0.000894766 0.000844354 16 1 0.000494589 0.000007042 -0.000986534 17 8 -0.034823907 0.024256547 0.017550571 18 16 -0.012585171 -0.006021819 0.025565477 19 8 -0.003907912 0.001694323 0.000944476 ------------------------------------------------------------------- Cartesian Forces: Max 0.034823907 RMS 0.010032537 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 = 0.000005441 at pt 28 Maximum DWI gradient std dev = 0.003865140 at pt 25 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 1.85995 # 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 -2.564862 -1.149525 -0.213840 2 6 0 -1.462225 -1.381855 0.571524 3 6 0 -0.544180 -0.323415 0.871201 4 6 0 -0.804562 0.971905 0.353145 5 6 0 -1.958270 1.183695 -0.464848 6 6 0 -2.821248 0.149401 -0.739024 7 1 0 1.161820 0.116207 2.153059 8 1 0 -3.257787 -1.956320 -0.453718 9 1 0 -1.254799 -2.376951 0.961958 10 6 0 0.728825 -0.608167 1.467318 11 6 0 0.239811 1.958737 0.451307 12 1 0 -2.135978 2.178557 -0.872068 13 1 0 -3.699874 0.300133 -1.362206 14 1 0 0.150864 2.876060 -0.128789 15 1 0 0.781638 2.085153 1.390338 16 1 0 0.905516 -1.619106 1.822984 17 8 0 1.602464 1.209964 -0.366953 18 16 0 1.996536 -0.274864 -0.221633 19 8 0 1.761935 -1.362363 -1.134423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373529 0.000000 3 C 2.437812 1.432798 0.000000 4 C 2.814355 2.453650 1.419167 0.000000 5 C 2.423814 2.811081 2.460906 1.430038 0.000000 6 C 1.424345 2.430889 2.828677 2.436466 1.374652 7 H 4.592652 3.410434 2.178730 2.799744 4.210455 8 H 1.090231 2.145967 3.432995 3.904336 3.398317 9 H 2.146006 1.088889 2.174909 3.433395 3.899852 10 C 3.737343 2.490329 1.434218 2.467648 3.763577 11 C 4.239093 3.751125 2.449320 1.440205 2.504315 12 H 3.419552 3.900568 3.439864 2.174815 1.089568 13 H 2.169908 3.402273 3.916034 3.431696 2.149213 14 H 4.856720 4.606770 3.423405 2.184240 2.724973 15 H 4.922966 4.210169 2.797945 2.197982 3.429495 16 H 4.051257 2.688613 2.164792 3.434841 4.614232 17 O 4.791371 4.121964 2.914164 2.523685 3.562176 18 S 4.644507 3.717197 2.766203 3.119447 4.222208 19 O 4.428764 3.647718 3.228019 3.774728 4.557485 6 7 8 9 10 6 C 0.000000 7 H 4.922405 0.000000 8 H 2.169337 5.533858 0.000000 9 H 3.424844 3.670777 2.488580 0.000000 10 C 4.247925 1.087402 4.626118 2.705318 0.000000 11 C 3.749756 2.672260 5.327282 4.614414 2.803642 12 H 2.145873 4.927489 4.304727 4.989266 4.630945 13 H 1.087686 6.002248 2.472320 4.306612 5.333347 14 H 4.079277 3.720974 5.922531 5.546146 3.875749 15 H 4.611085 2.145467 6.004249 4.923511 2.694938 16 H 4.855951 1.784924 4.757118 2.445946 1.086147 17 O 4.564258 2.782253 5.801286 4.774506 2.726425 18 S 4.864024 2.547322 5.521691 4.048559 2.137928 19 O 4.842244 3.654292 5.100368 3.811152 2.899170 11 12 13 14 15 11 C 0.000000 12 H 2.728372 0.000000 13 H 4.643373 2.492887 0.000000 14 H 1.088992 2.503721 4.794257 0.000000 15 H 1.091484 3.693195 5.553985 1.825146 0.000000 16 H 3.889167 5.562034 5.919335 4.958370 3.731496 17 O 1.756995 3.894773 5.471116 2.222552 2.127859 18 S 2.920258 4.849743 5.837860 3.652868 3.105497 19 O 3.982601 5.272634 5.713767 4.644467 4.384150 16 17 18 19 16 H 0.000000 17 O 3.644886 0.000000 18 S 2.679135 1.543090 0.000000 19 O 3.089599 2.689109 1.439054 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7146727 0.8329461 0.7013960 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3817319794 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= 0.000019 -0.000039 -0.000042 Rot= 1.000000 0.000007 0.000021 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.272315985422E-01 A.U. after 17 cycles NFock= 16 Conv=0.47D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.29D-04 Max=5.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.05D-05 Max=9.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=3.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.53D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.16D-06 Max=2.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.05D-07 Max=6.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=2.08D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=4.87D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.23D-09 Max=7.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002502259 0.002905522 -0.000939689 2 6 0.001741940 0.002394894 0.002886434 3 6 -0.003333504 -0.001338105 -0.006767432 4 6 -0.000644966 -0.007019747 -0.005768904 5 6 0.003940497 0.000878567 0.004099862 6 6 -0.000643817 -0.002849971 0.002011218 7 1 -0.000948417 -0.000601589 0.000744402 8 1 0.000118544 -0.000038694 -0.000011644 9 1 0.000001677 0.000094438 0.000014320 10 6 0.020346107 0.001076379 -0.021457995 11 6 0.037731430 -0.018041525 -0.022223452 12 1 0.000242075 -0.000045475 0.000156408 13 1 0.000115455 0.000203604 0.000017937 14 1 0.001888029 -0.001208945 -0.001608686 15 1 -0.001821397 0.000990115 0.000731333 16 1 0.000598290 -0.000011599 -0.001149359 17 8 -0.038528897 0.027598415 0.019318861 18 16 -0.013784687 -0.007033326 0.028807967 19 8 -0.004516099 0.002047040 0.001138418 ------------------------------------------------------------------- Cartesian Forces: Max 0.038528897 RMS 0.011136630 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 = 0.000006601 at pt 28 Maximum DWI gradient std dev = 0.003246242 at pt 24 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 2.12569 # 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 -2.566200 -1.148010 -0.214299 2 6 0 -1.461337 -1.380641 0.573057 3 6 0 -0.545802 -0.324259 0.867620 4 6 0 -0.804761 0.968309 0.349977 5 6 0 -1.956219 1.184193 -0.462673 6 6 0 -2.821590 0.147932 -0.737932 7 1 0 1.156253 0.112584 2.157492 8 1 0 -3.257075 -1.956584 -0.453790 9 1 0 -1.254883 -2.376434 0.962069 10 6 0 0.739453 -0.607667 1.455963 11 6 0 0.259631 1.949129 0.439464 12 1 0 -2.134508 2.178325 -0.871093 13 1 0 -3.699131 0.301435 -1.362091 14 1 0 0.162375 2.868591 -0.138641 15 1 0 0.770738 2.091461 1.395142 16 1 0 0.909473 -1.619272 1.815547 17 8 0 1.587229 1.220995 -0.359340 18 16 0 1.993800 -0.276278 -0.215851 19 8 0 1.760099 -1.361494 -1.133946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376507 0.000000 3 C 2.435390 1.428606 0.000000 4 C 2.810672 2.449167 1.416243 0.000000 5 C 2.423414 2.809986 2.456498 1.425784 0.000000 6 C 1.420873 2.430127 2.824885 2.433960 1.377850 7 H 4.590333 3.404693 2.179815 2.800885 4.207267 8 H 1.090163 2.147277 3.429521 3.900625 3.399527 9 H 2.147654 1.088833 2.173278 3.429951 3.898695 10 C 3.742872 2.494090 1.441648 2.468097 3.762788 11 C 4.243230 3.750593 2.449558 1.450155 2.511767 12 H 3.417929 3.899355 3.436573 2.173333 1.089446 13 H 2.168374 3.403219 3.912363 3.428304 2.150803 14 H 4.856329 4.604229 3.421749 2.187504 2.725919 15 H 4.921344 4.208738 2.801296 2.199100 3.422120 16 H 4.052489 2.687278 2.166437 3.432502 4.611062 17 O 4.783743 4.114806 2.905695 2.507708 3.545145 18 S 4.642577 3.712137 2.761483 3.114660 4.218596 19 O 4.428114 3.645802 3.224795 3.769419 4.554355 6 7 8 9 10 6 C 0.000000 7 H 4.920159 0.000000 8 H 2.167803 5.529712 0.000000 9 H 3.423009 3.665764 2.487911 0.000000 10 C 4.250310 1.088406 4.630223 2.711060 0.000000 11 C 3.758257 2.669916 5.331015 4.612739 2.792974 12 H 2.147629 4.926330 4.304854 4.987990 4.629967 13 H 1.087757 5.999823 2.473676 4.306628 5.335627 14 H 4.082301 3.722311 5.922353 5.543507 3.867836 15 H 4.607833 2.155401 6.002374 4.924711 2.699995 16 H 4.854286 1.782457 4.756447 2.446662 1.086992 17 O 4.553293 2.783660 5.794239 4.771291 2.712573 18 S 4.862150 2.546656 5.518309 4.043772 2.116168 19 O 4.840152 3.656652 5.097919 3.809658 2.884025 11 12 13 14 15 11 C 0.000000 12 H 2.738977 0.000000 13 H 4.651053 2.492356 0.000000 14 H 1.090447 2.507713 4.795659 0.000000 15 H 1.093073 3.685623 5.548536 1.823877 0.000000 16 H 3.879354 5.559280 5.918253 4.951558 3.737048 17 O 1.711953 3.876815 5.458635 2.189404 2.121928 18 S 2.896414 4.847406 5.835844 3.640094 3.114060 19 O 3.960713 5.269476 5.711442 4.630008 4.392951 16 17 18 19 16 H 0.000000 17 O 3.640962 0.000000 18 S 2.665703 1.558113 0.000000 19 O 3.080507 2.701694 1.440559 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7206110 0.8353929 0.7025591 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6418027274 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= 0.000019 -0.000040 -0.000069 Rot= 1.000000 0.000007 0.000017 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.332988596395E-01 A.U. after 17 cycles NFock= 16 Conv=0.42D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.04D-04 Max=4.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.57D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.44D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.06D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.59D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.91D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=4.71D-08 Max=4.29D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.50D-09 Max=6.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002685910 0.002924399 -0.000798873 2 6 0.001649484 0.002285980 0.003049082 3 6 -0.002706545 -0.002129132 -0.007042529 4 6 0.000110420 -0.006653007 -0.006607535 5 6 0.003960532 0.001041913 0.004313956 6 6 -0.000680367 -0.002774169 0.002237825 7 1 -0.000896019 -0.000652949 0.000605538 8 1 0.000118077 -0.000043421 -0.000009355 9 1 -0.000029128 0.000078807 0.000023485 10 6 0.020887870 0.000945753 -0.022741106 11 6 0.039119361 -0.019351964 -0.023483070 12 1 0.000244889 -0.000034303 0.000168217 13 1 0.000127770 0.000224186 0.000020238 14 1 0.001856559 -0.001209919 -0.001601735 15 1 -0.001876950 0.001012122 0.000525801 16 1 0.000706062 -0.000039599 -0.001299950 17 8 -0.040246663 0.029447217 0.020028074 18 16 -0.014630238 -0.007601831 0.031245933 19 8 -0.005029205 0.002529916 0.001366005 ------------------------------------------------------------------- Cartesian Forces: Max 0.040246663 RMS 0.011719111 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 = 0.000007100 at pt 19 Maximum DWI gradient std dev = 0.002860186 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 2.39144 # 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 -2.567570 -1.146558 -0.214647 2 6 0 -1.460545 -1.379547 0.574602 3 6 0 -0.546984 -0.325474 0.864033 4 6 0 -0.804513 0.965051 0.346498 5 6 0 -1.954248 1.184749 -0.460493 6 6 0 -2.821933 0.146591 -0.736761 7 1 0 1.151302 0.108773 2.160801 8 1 0 -3.256413 -1.956850 -0.453827 9 1 0 -1.255169 -2.376037 0.962255 10 6 0 0.749907 -0.607272 1.444390 11 6 0 0.279167 1.939316 0.427534 12 1 0 -2.133082 2.178179 -0.870064 13 1 0 -3.698357 0.302820 -1.361942 14 1 0 0.173143 2.861438 -0.148035 15 1 0 0.760003 2.097563 1.398364 16 1 0 0.913976 -1.619629 1.807428 17 8 0 1.572078 1.232181 -0.351840 18 16 0 1.990999 -0.277727 -0.209811 19 8 0 1.758128 -1.360439 -1.133388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379385 0.000000 3 C 2.433207 1.424582 0.000000 4 C 2.807516 2.445312 1.414078 0.000000 5 C 2.423138 2.809053 2.452658 1.421757 0.000000 6 C 1.417582 2.429433 2.821485 2.431729 1.380931 7 H 4.587878 3.398951 2.180448 2.801807 4.203968 8 H 1.090084 2.148507 3.426243 3.897414 3.400782 9 H 2.149212 1.088781 2.171631 3.427114 3.897706 10 C 3.748184 2.497806 1.448499 2.468560 3.761964 11 C 4.247227 3.750078 2.449966 1.459494 2.519149 12 H 3.416464 3.898305 3.433814 2.171820 1.089327 13 H 2.166948 3.404169 3.909075 3.425150 2.152284 14 H 4.855923 4.601858 3.420420 2.190128 2.726667 15 H 4.919234 4.207102 2.804431 2.199253 3.414050 16 H 4.053856 2.686233 2.167772 3.430465 4.608113 17 O 4.776391 4.108068 2.897423 2.491429 3.528318 18 S 4.640630 3.707083 2.756225 3.109480 4.215051 19 O 4.427357 3.643823 3.220929 3.763655 4.551099 6 7 8 9 10 6 C 0.000000 7 H 4.917712 0.000000 8 H 2.166400 5.525489 0.000000 9 H 3.421265 3.660860 2.487163 0.000000 10 C 4.252501 1.089534 4.634132 2.716857 0.000000 11 C 3.766466 2.667531 5.334532 4.611115 2.782212 12 H 2.149333 4.925015 4.305065 4.986883 4.628938 13 H 1.087833 5.997214 2.475095 4.306661 5.337679 14 H 4.085030 3.723531 5.922099 5.541116 3.860107 15 H 4.603836 2.165574 6.000038 4.925871 2.705245 16 H 4.852776 1.780047 4.755957 2.447787 1.087925 17 O 4.542466 2.784325 5.787455 4.768585 2.699259 18 S 4.860250 2.544460 5.514918 4.039090 2.094109 19 O 4.837913 3.657664 5.095402 3.808296 2.868573 11 12 13 14 15 11 C 0.000000 12 H 2.749503 0.000000 13 H 4.658438 2.491787 0.000000 14 H 1.092168 2.511343 4.796730 0.000000 15 H 1.094876 3.677255 5.542325 1.821883 0.000000 16 H 3.869519 5.556696 5.917291 4.944960 3.742800 17 O 1.667058 3.858974 5.446237 2.157089 2.114607 18 S 2.872605 4.845148 5.833799 3.628054 3.121471 19 O 3.938552 5.266182 5.708931 4.615988 4.400432 16 17 18 19 16 H 0.000000 17 O 3.637081 0.000000 18 S 2.651402 1.573369 0.000000 19 O 3.070533 2.714243 1.442043 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7266129 0.8378764 0.7037024 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9119797044 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= 0.000022 -0.000042 -0.000098 Rot= 1.000000 0.000006 0.000013 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.394987437195E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.23D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.97D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.17D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.76D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.26D-08 Max=3.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.74D-09 Max=6.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002746612 0.002797451 -0.000543159 2 6 0.001441156 0.002024510 0.003072408 3 6 -0.001780184 -0.002832850 -0.007146853 4 6 0.001069629 -0.006078151 -0.007264541 5 6 0.003814830 0.001149859 0.004318036 6 6 -0.000677533 -0.002480294 0.002420517 7 1 -0.000783193 -0.000684756 0.000414665 8 1 0.000105838 -0.000042002 -0.000000410 9 1 -0.000066507 0.000058329 0.000040051 10 6 0.020612179 0.000688781 -0.023304495 11 6 0.038239713 -0.019588808 -0.023554967 12 1 0.000236933 -0.000018007 0.000181055 13 1 0.000132023 0.000240217 0.000031266 14 1 0.001721961 -0.001149805 -0.001534871 15 1 -0.001825422 0.000967784 0.000273142 16 1 0.000806043 -0.000076168 -0.001426434 17 8 -0.039754825 0.029641876 0.019547580 18 16 -0.015098286 -0.007745545 0.032860003 19 8 -0.005447744 0.003127576 0.001617006 ------------------------------------------------------------------- Cartesian Forces: Max 0.039754825 RMS 0.011747932 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= -0.0023980419 Current lowest Hessian eigenvalue = 0.0002617514 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007314 at pt 19 Maximum DWI gradient std dev = 0.002621596 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 2.65718 # 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 -2.568980 -1.145164 -0.214846 2 6 0 -1.459862 -1.378590 0.576167 3 6 0 -0.547663 -0.327057 0.860325 4 6 0 -0.803736 0.962033 0.342636 5 6 0 -1.952335 1.185357 -0.458302 6 6 0 -2.822274 0.145414 -0.735473 7 1 0 1.147038 0.104699 2.162926 8 1 0 -3.255842 -1.957090 -0.453785 9 1 0 -1.255704 -2.375761 0.962573 10 6 0 0.760323 -0.607028 1.432381 11 6 0 0.298211 1.929413 0.415555 12 1 0 -2.131693 2.178139 -0.868919 13 1 0 -3.697567 0.304327 -1.361694 14 1 0 0.183084 2.854622 -0.157098 15 1 0 0.749520 2.103396 1.400020 16 1 0 0.919165 -1.620242 1.798400 17 8 0 1.557133 1.243430 -0.344555 18 16 0 1.988069 -0.279208 -0.203370 19 8 0 1.755956 -1.359105 -1.132716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382148 0.000000 3 C 2.431258 1.420766 0.000000 4 C 2.804844 2.442039 1.412561 0.000000 5 C 2.422984 2.808289 2.449343 1.417976 0.000000 6 C 1.414496 2.428818 2.818450 2.429750 1.383871 7 H 4.585275 3.393211 2.180640 2.802498 4.200568 8 H 1.089998 2.149653 3.423175 3.894662 3.402076 9 H 2.150670 1.088733 2.170015 3.424831 3.896889 10 C 3.753292 2.501526 1.454805 2.468962 3.761096 11 C 4.251025 3.749601 2.450506 1.468138 2.526302 12 H 3.415167 3.897429 3.431537 2.170311 1.089215 13 H 2.165639 3.405120 3.906138 3.422219 2.153640 14 H 4.855458 4.599678 3.419389 2.192131 2.727119 15 H 4.916642 4.205274 2.807321 2.198493 3.405316 16 H 4.055369 2.685520 2.168846 3.428670 4.605389 17 O 4.769383 4.101827 2.889348 2.474897 3.511791 18 S 4.638610 3.701965 2.750212 3.103703 4.211499 19 O 4.426435 3.641723 3.216208 3.757175 4.547587 6 7 8 9 10 6 C 0.000000 7 H 4.915060 0.000000 8 H 2.165144 5.521187 0.000000 9 H 3.419624 3.656050 2.486345 0.000000 10 C 4.254499 1.090779 4.637874 2.722774 0.000000 11 C 3.774248 2.665219 5.337785 4.609599 2.771465 12 H 2.150972 4.923547 4.305364 4.985953 4.627839 13 H 1.087908 5.994414 2.476575 4.306714 5.339495 14 H 4.087358 3.724754 5.921723 5.539014 3.852618 15 H 4.599101 2.175968 5.997254 4.926979 2.710638 16 H 4.851435 1.777703 4.755680 2.449382 1.088946 17 O 4.531850 2.784303 5.781002 4.766464 2.686374 18 S 4.858275 2.540486 5.511496 4.034478 2.071354 19 O 4.835449 3.657151 5.092804 3.807087 2.852477 11 12 13 14 15 11 C 0.000000 12 H 2.759741 0.000000 13 H 4.665379 2.491176 0.000000 14 H 1.094165 2.514460 4.797344 0.000000 15 H 1.096869 3.668114 5.535368 1.819287 0.000000 16 H 3.859779 5.554280 5.916450 4.938643 3.748728 17 O 1.622721 3.841364 5.434001 2.125815 2.106020 18 S 2.848981 4.842928 5.831697 3.616767 3.127565 19 O 3.916186 5.262652 5.706168 4.602309 4.406424 16 17 18 19 16 H 0.000000 17 O 3.633163 0.000000 18 S 2.635907 1.588731 0.000000 19 O 3.059387 2.726521 1.443516 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7327795 0.8404260 0.7048356 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1951930020 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= 0.000026 -0.000045 -0.000130 Rot= 1.000000 0.000005 0.000007 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.455286077669E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.71D-04 Max=4.08D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.83D-07 Max=5.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.63D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.82D-08 Max=3.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.91D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002697130 0.002562458 -0.000193329 2 6 0.001152890 0.001646581 0.002969596 3 6 -0.000680627 -0.003381090 -0.007154649 4 6 0.002081161 -0.005449426 -0.007710436 5 6 0.003541092 0.001191542 0.004131970 6 6 -0.000643229 -0.002015463 0.002562524 7 1 -0.000629272 -0.000700218 0.000201784 8 1 0.000081628 -0.000033221 0.000016151 9 1 -0.000107153 0.000035859 0.000064214 10 6 0.019650904 0.000311937 -0.023176346 11 6 0.035052451 -0.018555026 -0.022358126 12 1 0.000219229 0.000001840 0.000196528 13 1 0.000127014 0.000251188 0.000052089 14 1 0.001489503 -0.001028515 -0.001416599 15 1 -0.001683924 0.000872246 0.000020533 16 1 0.000885661 -0.000120516 -0.001517931 17 8 -0.036928173 0.028130249 0.017794236 18 16 -0.015130939 -0.007530548 0.033643281 19 8 -0.005781086 0.003810122 0.001874511 ------------------------------------------------------------------- Cartesian Forces: Max 0.036928173 RMS 0.011219764 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007438 at pt 29 Maximum DWI gradient std dev = 0.002561073 at pt 71 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 2.92291 # 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 -2.570452 -1.143807 -0.214844 2 6 0 -1.459300 -1.377790 0.577773 3 6 0 -0.547753 -0.329035 0.856321 4 6 0 -0.802340 0.959117 0.338266 5 6 0 -1.950449 1.186019 -0.456084 6 6 0 -2.822618 0.144436 -0.734010 7 1 0 1.143522 0.100215 2.163800 8 1 0 -3.255425 -1.957261 -0.453600 9 1 0 -1.256553 -2.375612 0.963103 10 6 0 0.770900 -0.607004 1.419630 11 6 0 0.316443 1.919634 0.403600 12 1 0 -2.130335 2.178234 -0.867560 13 1 0 -3.696782 0.306015 -1.361253 14 1 0 0.192010 2.848218 -0.165961 15 1 0 0.739298 2.108958 1.400171 16 1 0 0.925217 -1.621221 1.788143 17 8 0 1.542612 1.254636 -0.337663 18 16 0 1.984940 -0.280736 -0.196314 19 8 0 1.753478 -1.357362 -1.131881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384791 0.000000 3 C 2.429518 1.417178 0.000000 4 C 2.802577 2.439281 1.411571 0.000000 5 C 2.422950 2.807704 2.446498 1.414436 0.000000 6 C 1.411628 2.428288 2.815731 2.427962 1.386656 7 H 4.582482 3.387427 2.180405 2.802975 4.197072 8 H 1.089909 2.150717 3.420308 3.892292 3.403407 9 H 2.152029 1.088685 2.168473 3.423032 3.896254 10 C 3.758230 2.505319 1.460626 2.469245 3.760182 11 C 4.254563 3.749214 2.451184 1.475987 2.532992 12 H 3.414044 3.896740 3.429684 2.168832 1.089111 13 H 2.164454 3.406075 3.903500 3.419459 2.154859 14 H 4.854879 4.597728 3.418661 2.193554 2.727125 15 H 4.913572 4.203282 2.809997 2.196912 3.395914 16 H 4.057041 2.685177 2.169718 3.427061 4.602891 17 O 4.762868 4.096238 2.881534 2.458254 3.495741 18 S 4.636467 3.696691 2.743156 3.097086 4.207866 19 O 4.425260 3.639406 3.210306 3.749615 4.543628 6 7 8 9 10 6 C 0.000000 7 H 4.912181 0.000000 8 H 2.164044 5.516768 0.000000 9 H 3.418098 3.651267 2.485468 0.000000 10 C 4.256313 1.092152 4.641495 2.728911 0.000000 11 C 3.781427 2.663203 5.340726 4.608308 2.760933 12 H 2.152539 4.921935 4.305754 4.985211 4.626657 13 H 1.087982 5.991402 2.478115 4.306794 5.341076 14 H 4.089144 3.726214 5.921164 5.537284 3.845487 15 H 4.593617 2.186681 5.994032 4.928064 2.716216 16 H 4.850265 1.775421 4.755639 2.451514 1.090070 17 O 4.521600 2.783752 5.775023 4.765084 2.673822 18 S 4.856182 2.534412 5.508027 4.029892 2.047344 19 O 4.832634 3.654872 5.090094 3.806059 2.835262 11 12 13 14 15 11 C 0.000000 12 H 2.769376 0.000000 13 H 4.671664 2.490521 0.000000 14 H 1.096426 2.516825 4.797314 0.000000 15 H 1.099001 3.658168 5.527646 1.816259 0.000000 16 H 3.850354 5.552029 5.915726 4.932748 3.754907 17 O 1.579615 3.824181 5.422073 2.095974 2.096484 18 S 2.825847 4.840722 5.829522 3.606365 3.132256 19 O 3.893774 5.258736 5.703049 4.588909 4.410807 16 17 18 19 16 H 0.000000 17 O 3.629158 0.000000 18 S 2.618775 1.604058 0.000000 19 O 3.046667 2.738208 1.444986 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7392282 0.8430763 0.7059639 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4937838325 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= 0.000029 -0.000049 -0.000163 Rot= 1.000000 0.000003 0.000000 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.510917581563E-01 A.U. after 16 cycles NFock= 15 Conv=0.85D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=8.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.87D-05 Max=7.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.48D-06 Max=7.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.80D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.56D-07 Max=5.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.48D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.58D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.83D-09 Max=5.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002553256 0.002255855 0.000230421 2 6 0.000821253 0.001186865 0.002751424 3 6 0.000481348 -0.003744640 -0.007119386 4 6 0.002992051 -0.004868812 -0.007918209 5 6 0.003164408 0.001157424 0.003772336 6 6 -0.000589386 -0.001431745 0.002664567 7 1 -0.000454098 -0.000703965 -0.000006008 8 1 0.000045171 -0.000016109 0.000041853 9 1 -0.000147682 0.000013897 0.000095646 10 6 0.018094199 -0.000177419 -0.022349504 11 6 0.029624120 -0.016126533 -0.019869452 12 1 0.000192389 0.000023739 0.000215573 13 1 0.000111221 0.000256262 0.000083478 14 1 0.001169990 -0.000849400 -0.001254426 15 1 -0.001474532 0.000744061 -0.000190830 16 1 0.000931711 -0.000172303 -0.001563720 17 8 -0.031744196 0.024948244 0.014746143 18 16 -0.014623716 -0.007033309 0.033556056 19 8 -0.006040994 0.004537887 0.002114037 ------------------------------------------------------------------- Cartesian Forces: Max 0.033556056 RMS 0.010161150 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 = 0.000007436 at pt 29 Maximum DWI gradient std dev = 0.002788222 at pt 36 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 3.18859 # 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 -2.572028 -1.142458 -0.214547 2 6 0 -1.458872 -1.377183 0.579443 3 6 0 -0.547107 -0.331493 0.851740 4 6 0 -0.800210 0.956114 0.333183 5 6 0 -1.948553 1.186730 -0.453817 6 6 0 -2.822978 0.143713 -0.732272 7 1 0 1.140834 0.095050 2.163312 8 1 0 -3.255275 -1.957291 -0.453142 9 1 0 -1.257831 -2.375599 0.963982 10 6 0 0.781898 -0.607327 1.405710 11 6 0 0.333302 1.910372 0.391823 12 1 0 -2.129010 2.178514 -0.865834 13 1 0 -3.696052 0.307973 -1.360460 14 1 0 0.199567 2.842390 -0.174759 15 1 0 0.729275 2.114315 1.398898 16 1 0 0.932367 -1.622766 1.776179 17 8 0 1.528921 1.265639 -0.331486 18 16 0 1.981538 -0.282348 -0.188319 19 8 0 1.750511 -1.354999 -1.130816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387311 0.000000 3 C 2.427950 1.413835 0.000000 4 C 2.800599 2.436956 1.410991 0.000000 5 C 2.423032 2.807323 2.444081 1.411115 0.000000 6 C 1.408989 2.427860 2.813273 2.426269 1.389259 7 H 4.579409 3.381506 2.179749 2.803293 4.193500 8 H 1.089819 2.151702 3.417618 3.890190 3.404759 9 H 2.153296 1.088633 2.167048 3.421643 3.895823 10 C 3.763034 2.509272 1.466022 2.469358 3.759235 11 C 4.257746 3.749015 2.452061 1.482868 2.538824 12 H 3.413106 3.896266 3.428208 2.167398 1.089017 13 H 2.163399 3.407044 3.901102 3.416784 2.155914 14 H 4.854105 4.596090 3.418297 2.194447 2.726446 15 H 4.910028 4.201197 2.812563 2.194653 3.385814 16 H 4.058876 2.685239 2.170441 3.425592 4.600636 17 O 4.757141 4.091602 2.874151 2.441811 3.480520 18 S 4.634160 3.691144 2.734626 3.089316 4.204081 19 O 4.423694 3.636704 3.202677 3.740417 4.538920 6 7 8 9 10 6 C 0.000000 7 H 4.909030 0.000000 8 H 2.163102 5.512142 0.000000 9 H 3.416708 3.646381 2.484554 0.000000 10 C 4.257953 1.093677 4.645051 2.735399 0.000000 11 C 3.787714 2.661893 5.343282 4.607453 2.751003 12 H 2.154030 4.920206 4.306236 4.984689 4.625388 13 H 1.088053 5.988135 2.479703 4.306914 5.342425 14 H 4.090166 3.728329 5.920335 5.536077 3.838951 15 H 4.587337 2.197985 5.990381 4.929206 2.722160 16 H 4.849267 1.773196 4.755852 2.454259 1.091331 17 O 4.512025 2.782967 5.769801 4.764750 2.661559 18 S 4.853945 2.525743 5.504523 4.025296 2.021305 19 O 4.829263 3.650428 5.087228 3.805250 2.816237 11 12 13 14 15 11 C 0.000000 12 H 2.777874 0.000000 13 H 4.676951 2.489819 0.000000 14 H 1.098889 2.518053 4.796353 0.000000 15 H 1.101175 3.647318 5.519098 1.813030 0.000000 16 H 3.841664 5.549954 5.915109 4.927552 3.761564 17 O 1.538948 3.807798 5.410753 2.068306 2.086604 18 S 2.803795 4.838540 5.827299 3.597164 3.135509 19 O 3.871636 5.254200 5.699409 4.575757 4.413448 16 17 18 19 16 H 0.000000 17 O 3.625053 0.000000 18 S 2.599371 1.619142 0.000000 19 O 3.031778 2.748777 1.446463 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7461032 0.8458683 0.7070838 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8089019618 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= 0.000028 -0.000053 -0.000198 Rot= 1.000000 -0.000002 -0.000009 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559208167169E-01 A.U. after 16 cycles NFock= 15 Conv=0.89D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.83D-05 Max=7.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.38D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.49D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.60D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002332250 0.001909820 0.000708975 2 6 0.000483224 0.000676500 0.002420574 3 6 0.001604068 -0.003918846 -0.007068518 4 6 0.003655958 -0.004380610 -0.007849625 5 6 0.002693269 0.001037773 0.003247035 6 6 -0.000534905 -0.000786261 0.002720983 7 1 -0.000278475 -0.000700844 -0.000182113 8 1 -0.000004256 0.000010057 0.000079365 9 1 -0.000184357 -0.000005456 0.000133048 10 6 0.015968610 -0.000773651 -0.020748180 11 6 0.022259044 -0.012346394 -0.016202889 12 1 0.000156252 0.000046076 0.000237867 13 1 0.000082154 0.000253755 0.000126077 14 1 0.000784480 -0.000623108 -0.001055909 15 1 -0.001220025 0.000603094 -0.000330325 16 1 0.000928519 -0.000231777 -0.001550652 17 8 -0.024413136 0.020285506 0.010531154 18 16 -0.013412385 -0.006313495 0.032484493 19 8 -0.006235790 0.005257862 0.002298639 ------------------------------------------------------------------- Cartesian Forces: Max 0.032484493 RMS 0.008660608 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007038 at pt 29 Maximum DWI gradient std dev = 0.003420506 at pt 36 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26555 NET REACTION COORDINATE UP TO THIS POINT = 3.45414 # 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 -2.573778 -1.141073 -0.213782 2 6 0 -1.458604 -1.376852 0.581195 3 6 0 -0.545460 -0.334601 0.846125 4 6 0 -0.797184 0.952768 0.327085 5 6 0 -1.946630 1.187475 -0.451503 6 6 0 -2.823390 0.143336 -0.730101 7 1 0 1.139083 0.088719 2.161322 8 1 0 -3.255627 -1.957032 -0.452143 9 1 0 -1.259721 -2.375751 0.965441 10 6 0 0.793569 -0.608245 1.390129 11 6 0 0.347754 1.902356 0.380538 12 1 0 -2.127763 2.179063 -0.863481 13 1 0 -3.695507 0.310322 -1.359018 14 1 0 0.205083 2.837465 -0.183606 15 1 0 0.719375 2.119609 1.396290 16 1 0 0.940859 -1.625255 1.761845 17 8 0 1.516858 1.276122 -0.326616 18 16 0 1.977827 -0.284094 -0.178923 19 8 0 1.746744 -1.351668 -1.129419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389674 0.000000 3 C 2.426494 1.410782 0.000000 4 C 2.798748 2.434990 1.410704 0.000000 5 C 2.423213 2.807207 2.442096 1.408018 0.000000 6 C 1.406626 2.427573 2.811028 2.424528 1.391601 7 H 4.575898 3.375304 2.178676 2.803593 4.189957 8 H 1.089735 2.152600 3.415082 3.888196 3.406082 9 H 2.154470 1.088576 2.165801 3.420596 3.895658 10 C 3.767687 2.513447 1.470993 2.469275 3.758312 11 C 4.260402 3.749187 2.453280 1.488442 2.543137 12 H 3.412381 3.896075 3.427090 2.166031 1.088936 13 H 2.162496 3.408038 3.898894 3.414082 2.156746 14 H 4.853014 4.594915 3.418430 2.194864 2.724721 15 H 4.906041 4.199192 2.815251 2.191956 3.375026 16 H 4.060813 2.685714 2.171054 3.424256 4.598690 17 O 4.752774 4.088492 2.867561 2.426246 3.466873 18 S 4.631710 3.685235 2.724014 3.080025 4.200141 19 O 4.421498 3.633330 3.192397 3.728726 4.532971 6 7 8 9 10 6 C 0.000000 7 H 4.905558 0.000000 8 H 2.162321 5.507156 0.000000 9 H 3.415512 3.641154 2.483649 0.000000 10 C 4.259418 1.095389 4.648567 2.742341 0.000000 11 C 3.792602 2.662081 5.345333 4.607417 2.742471 12 H 2.155429 4.918460 4.306803 4.984454 4.624070 13 H 1.088122 5.984577 2.481292 4.307105 5.343536 14 H 4.090066 3.731842 5.919107 5.535664 3.833520 15 H 4.580216 2.210416 5.986346 4.930589 2.728869 16 H 4.848430 1.771040 4.756292 2.457652 1.092784 17 O 4.503749 2.782530 5.765904 4.766023 2.649754 18 S 4.851616 2.513807 5.501128 4.020736 1.992352 19 O 4.824999 3.643205 5.084179 3.804736 2.794520 11 12 13 14 15 11 C 0.000000 12 H 2.784302 0.000000 13 H 4.680661 2.489090 0.000000 14 H 1.101381 2.517518 4.794022 0.000000 15 H 1.103202 3.635423 5.509667 1.809941 0.000000 16 H 3.834557 5.548118 5.914570 4.923618 3.769176 17 O 1.503010 3.792993 5.400683 2.044260 2.077463 18 S 2.784008 4.836490 5.825176 3.589816 3.137321 19 O 3.850431 5.248675 5.695000 4.562907 4.414120 16 17 18 19 16 H 0.000000 17 O 3.620971 0.000000 18 S 2.576935 1.633579 0.000000 19 O 3.013918 2.757285 1.447949 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7535508 0.8488315 0.7081695 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1373924584 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= 0.000017 -0.000058 -0.000230 Rot= 1.000000 -0.000010 -0.000022 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.598309226461E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=9.78D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.19D-06 Max=8.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.73D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.09D-07 Max=4.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.32D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=3.32D-08 Max=3.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002060091 0.001555195 0.001215696 2 6 0.000182717 0.000149929 0.001971220 3 6 0.002561747 -0.003908121 -0.006994850 4 6 0.003939442 -0.003967455 -0.007451864 5 6 0.002127979 0.000826306 0.002563737 6 6 -0.000512847 -0.000155961 0.002716603 7 1 -0.000129217 -0.000695267 -0.000294996 8 1 -0.000067403 0.000044877 0.000132666 9 1 -0.000212036 -0.000020421 0.000172207 10 6 0.013247166 -0.001467412 -0.018208808 11 6 0.013854589 -0.007653550 -0.011811960 12 1 0.000110370 0.000066016 0.000260251 13 1 0.000036142 0.000240629 0.000179709 14 1 0.000377583 -0.000377006 -0.000834356 15 1 -0.000943382 0.000470224 -0.000384088 16 1 0.000855627 -0.000299055 -0.001460275 17 8 -0.015733554 0.014691233 0.005650758 18 16 -0.011272887 -0.005389641 0.030210093 19 8 -0.006361944 0.005889480 0.002368257 ------------------------------------------------------------------- Cartesian Forces: Max 0.030210093 RMS 0.006932312 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 = 0.000005854 at pt 33 Maximum DWI gradient std dev = 0.004434552 at pt 36 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26519 NET REACTION COORDINATE UP TO THIS POINT = 3.71932 # 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 -2.575792 -1.139614 -0.212251 2 6 0 -1.458526 -1.376959 0.582960 3 6 0 -0.542452 -0.338586 0.838857 4 6 0 -0.793136 0.948804 0.319671 5 6 0 -1.944740 1.188189 -0.449248 6 6 0 -2.823951 0.143442 -0.727291 7 1 0 1.138278 0.080487 2.157932 8 1 0 -3.256959 -1.956216 -0.450038 9 1 0 -1.262456 -2.376111 0.967808 10 6 0 0.805771 -0.610218 1.372845 11 6 0 0.358169 1.896765 0.370289 12 1 0 -2.126753 2.179993 -0.860155 13 1 0 -3.695492 0.313163 -1.356393 14 1 0 0.207525 2.833979 -0.192500 15 1 0 0.709707 2.125033 1.392447 16 1 0 0.950559 -1.629348 1.744680 17 8 0 1.507809 1.285488 -0.323971 18 16 0 1.974003 -0.285982 -0.167727 19 8 0 1.741719 -1.346863 -1.127603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391753 0.000000 3 C 2.425066 1.408152 0.000000 4 C 2.796836 2.433360 1.410592 0.000000 5 C 2.423440 2.807462 2.440629 1.405252 0.000000 6 C 1.404664 2.427502 2.808987 2.422592 1.393491 7 H 4.571732 3.368691 2.177254 2.804200 4.186812 8 H 1.089665 2.153366 3.412700 3.886131 3.407228 9 H 2.155531 1.088510 2.164842 3.419854 3.895869 10 C 3.771969 2.517707 1.475341 2.469054 3.757606 11 C 4.262285 3.750051 2.455090 1.492211 2.545017 12 H 3.411921 3.896282 3.426352 2.164798 1.088874 13 H 2.161793 3.409050 3.896866 3.411290 2.157247 14 H 4.851461 4.594460 3.419259 2.194886 2.721541 15 H 4.901783 4.197672 2.818472 2.189269 3.363868 16 H 4.062581 2.686444 2.171558 3.423155 4.597238 17 O 4.750725 4.087822 2.862404 2.412877 3.456190 18 S 4.629395 3.679133 2.710816 3.069089 4.196306 19 O 4.418338 3.628842 3.178210 3.713512 4.525111 6 7 8 9 10 6 C 0.000000 7 H 4.901810 0.000000 8 H 2.161695 5.501616 0.000000 9 H 3.414641 3.635216 2.482869 0.000000 10 C 4.260687 1.097268 4.651923 2.749544 0.000000 11 C 3.795355 2.665165 5.346733 4.608787 2.736865 12 H 2.156682 4.917032 4.307410 4.984630 4.622906 13 H 1.088190 5.980799 2.482714 4.307408 5.344412 14 H 4.088378 3.737988 5.917342 5.536442 3.830235 15 H 4.572388 2.224817 5.982122 4.932549 2.737008 16 H 4.847716 1.769054 4.756768 2.461426 1.094464 17 O 4.497897 2.783599 5.764334 4.769734 2.639269 18 S 4.849524 2.498285 5.498395 4.016559 1.960423 19 O 4.819398 3.632659 5.081062 3.804624 2.769636 11 12 13 14 15 11 C 0.000000 12 H 2.787302 0.000000 13 H 4.682029 2.488422 0.000000 14 H 1.103538 2.514421 4.789853 0.000000 15 H 1.104759 3.622532 5.499524 1.807443 0.000000 16 H 3.830581 5.546719 5.914034 4.921997 3.778552 17 O 1.475577 3.781226 5.393111 2.026289 2.070723 18 S 2.768531 4.834945 5.823665 3.585417 3.137767 19 O 3.831320 5.241690 5.689578 4.550561 4.412455 16 17 18 19 16 H 0.000000 17 O 3.617473 0.000000 18 S 2.551347 1.646593 0.000000 19 O 2.992614 2.762211 1.449408 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7615548 0.8519010 0.7091394 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4631151145 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000020 -0.000064 -0.000247 Rot= 1.000000 -0.000023 -0.000039 0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.628079067266E-01 A.U. after 16 cycles NFock= 15 Conv=0.99D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.70D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.81D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.27D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.15D-08 Max=3.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.04D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001793822 0.001226739 0.001692133 2 6 -0.000024189 -0.000335223 0.001404447 3 6 0.003154544 -0.003715588 -0.006830556 4 6 0.003768588 -0.003550134 -0.006702918 5 6 0.001499523 0.000537913 0.001772579 6 6 -0.000575624 0.000338613 0.002631955 7 1 -0.000044943 -0.000688624 -0.000305325 8 1 -0.000141749 0.000083763 0.000204118 9 1 -0.000222732 -0.000029731 0.000201265 10 6 0.009962882 -0.002213157 -0.014586404 11 6 0.006356192 -0.003210075 -0.007747378 12 1 0.000056961 0.000077700 0.000272820 13 1 -0.000028875 0.000213557 0.000240360 14 1 0.000035901 -0.000166770 -0.000622657 15 1 -0.000674202 0.000365866 -0.000366934 16 1 0.000693691 -0.000369657 -0.001274380 17 8 -0.007586230 0.009351905 0.001274591 18 16 -0.008047566 -0.004229047 0.026506779 19 8 -0.006388351 0.006311949 0.002235503 ------------------------------------------------------------------- Cartesian Forces: Max 0.026506779 RMS 0.005321851 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 = 0.000003894 at pt 33 Maximum DWI gradient std dev = 0.004971412 at pt 36 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26454 NET REACTION COORDINATE UP TO THIS POINT = 3.98387 # 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 -2.578183 -1.138087 -0.209617 2 6 0 -1.458631 -1.377712 0.584464 3 6 0 -0.537974 -0.343526 0.829521 4 6 0 -0.788216 0.944152 0.310981 5 6 0 -1.943078 1.188721 -0.447339 6 6 0 -2.824885 0.144099 -0.723704 7 1 0 1.137778 0.069635 2.154275 8 1 0 -3.260003 -1.954520 -0.445920 9 1 0 -1.266093 -2.376729 0.971227 10 6 0 0.817306 -0.613862 1.355401 11 6 0 0.363523 1.894457 0.361382 12 1 0 -2.126290 2.181310 -0.855705 13 1 0 -3.696667 0.316408 -1.351879 14 1 0 0.206320 2.832246 -0.201433 15 1 0 0.700740 2.130755 1.387447 16 1 0 0.960113 -1.635839 1.725545 17 8 0 1.503002 1.293144 -0.324164 18 16 0 1.970813 -0.287831 -0.155028 19 8 0 1.735043 -1.340150 -1.125455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393335 0.000000 3 C 2.423548 1.406130 0.000000 4 C 2.794767 2.432139 1.410538 0.000000 5 C 2.423614 2.808182 2.439768 1.403057 0.000000 6 C 1.403263 2.427727 2.807177 2.420470 1.394703 7 H 4.566721 3.361615 2.175734 2.805702 4.184784 8 H 1.089624 2.153913 3.410497 3.883932 3.407970 9 H 2.156435 1.088436 2.164291 3.419436 3.896547 10 C 3.775373 2.521448 1.478654 2.468992 3.757512 11 C 4.263332 3.751946 2.457726 1.494029 2.544111 12 H 3.411749 3.896985 3.426007 2.163829 1.088835 13 H 2.161325 3.410025 3.895043 3.408556 2.157359 14 H 4.849440 4.594937 3.420872 2.194669 2.716902 15 H 4.897681 4.197261 2.822722 2.187189 3.353153 16 H 4.063515 2.686824 2.171912 3.422572 4.596530 17 O 4.751850 4.090275 2.859241 2.403099 3.449862 18 S 4.628097 3.673660 2.695636 3.057317 4.193351 19 O 4.414012 3.622815 3.159398 3.694349 4.514820 6 7 8 9 10 6 C 0.000000 7 H 4.898060 0.000000 8 H 2.161179 5.495333 0.000000 9 H 3.414264 3.628070 2.482387 0.000000 10 C 4.261776 1.099122 4.654736 2.756055 0.000000 11 C 3.795670 2.672809 5.347551 4.612005 2.735993 12 H 2.157704 4.916633 4.307937 4.985313 4.622416 13 H 1.088255 5.977112 2.483657 4.307842 5.345159 14 H 4.084985 3.748198 5.915091 5.538642 3.830496 15 H 4.564404 2.242151 5.978143 4.935492 2.747278 16 H 4.846980 1.767488 4.756701 2.464530 1.096283 17 O 4.495614 2.788013 5.766140 4.776389 2.632069 18 S 4.848574 2.480849 5.497627 4.013665 1.928282 19 O 4.812207 3.619509 5.078356 3.804916 2.743060 11 12 13 14 15 11 C 0.000000 12 H 2.786172 0.000000 13 H 4.680881 2.487998 0.000000 14 H 1.104953 2.508557 4.783961 0.000000 15 H 1.105604 3.609208 5.489349 1.805846 0.000000 16 H 3.831429 5.546112 5.913325 4.923944 3.790622 17 O 1.459440 3.774008 5.389506 2.016255 2.067566 18 S 2.759066 4.834652 5.823907 3.584755 3.137176 19 O 3.815027 5.232908 5.683214 4.538688 4.408133 16 17 18 19 16 H 0.000000 17 O 3.615933 0.000000 18 S 2.524915 1.657388 0.000000 19 O 2.969200 2.762271 1.450755 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7696868 0.8547946 0.7098472 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7527584650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000097 -0.000081 -0.000222 Rot= 1.000000 -0.000036 -0.000058 0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.650293503006E-01 A.U. after 16 cycles NFock= 15 Conv=0.81D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=6.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=6.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=8.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-07 Max=4.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.22D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.01D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.80D-09 Max=5.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001632701 0.000950578 0.002035907 2 6 -0.000107279 -0.000692806 0.000766610 3 6 0.003168784 -0.003352898 -0.006428395 4 6 0.003247315 -0.003048550 -0.005735292 5 6 0.000921076 0.000229499 0.001016987 6 6 -0.000762241 0.000574678 0.002476460 7 1 -0.000058220 -0.000675553 -0.000197667 8 1 -0.000215193 0.000115020 0.000284449 9 1 -0.000208282 -0.000034064 0.000198896 10 6 0.006480497 -0.002864096 -0.010180255 11 6 0.001899036 -0.000475872 -0.005179596 12 1 0.000007116 0.000072525 0.000259105 13 1 -0.000104219 0.000175393 0.000296708 14 1 -0.000145410 -0.000051581 -0.000475168 15 1 -0.000453443 0.000296893 -0.000327071 16 1 0.000456792 -0.000424398 -0.001007039 17 8 -0.002181356 0.005601481 -0.001253356 18 16 -0.004067459 -0.002825516 0.021602877 19 8 -0.006244816 0.006429268 0.001845842 ------------------------------------------------------------------- Cartesian Forces: Max 0.021602877 RMS 0.004046328 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 = 0.000002035 at pt 33 Maximum DWI gradient std dev = 0.004025914 at pt 35 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26433 NET REACTION COORDINATE UP TO THIS POINT = 4.24820 # 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 -2.581205 -1.136543 -0.205707 2 6 0 -1.458862 -1.379212 0.585271 3 6 0 -0.532565 -0.349231 0.818325 4 6 0 -0.782809 0.939015 0.301318 5 6 0 -1.941810 1.188889 -0.446066 6 6 0 -2.826560 0.145154 -0.719286 7 1 0 1.135877 0.055806 2.152651 8 1 0 -3.265468 -1.951824 -0.438871 9 1 0 -1.270288 -2.377674 0.975181 10 6 0 0.826392 -0.619588 1.340574 11 6 0 0.365272 1.894593 0.352987 12 1 0 -2.126585 2.182743 -0.850564 13 1 0 -3.699805 0.319840 -1.344868 14 1 0 0.202625 2.831551 -0.211066 15 1 0 0.692793 2.136885 1.381124 16 1 0 0.967247 -1.645167 1.706593 17 8 0 1.502062 1.299246 -0.326534 18 16 0 1.969362 -0.289249 -0.141850 19 8 0 1.726614 -1.331341 -1.123320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394342 0.000000 3 C 2.421864 1.404706 0.000000 4 C 2.792713 2.431430 1.410496 0.000000 5 C 2.423681 2.809277 2.439358 1.401535 0.000000 6 C 1.402394 2.428201 2.805544 2.418422 1.395283 7 H 4.560729 3.353897 2.174438 2.808710 4.184419 8 H 1.089616 2.154200 3.408460 3.881807 3.408254 9 H 2.157176 1.088355 2.164121 3.419380 3.897596 10 C 3.777557 2.523865 1.480743 2.469580 3.758405 11 C 4.263994 3.754892 2.461178 1.494619 2.541481 12 H 3.411770 3.898076 3.425928 2.163197 1.088810 13 H 2.161019 3.410871 3.893388 3.406196 2.157230 14 H 4.847216 4.596217 3.423087 2.194381 2.711487 15 H 4.894121 4.198325 2.828253 2.185926 3.343419 16 H 4.062893 2.685907 2.172074 3.422790 4.596567 17 O 4.756126 4.095436 2.857952 2.396790 3.447713 18 S 4.629216 3.670074 2.680517 3.046223 4.192219 19 O 4.408771 3.615084 3.136624 3.671691 4.501951 6 7 8 9 10 6 C 0.000000 7 H 4.894580 0.000000 8 H 2.160692 5.488023 0.000000 9 H 3.414361 3.619101 2.482263 0.000000 10 C 4.262852 1.100640 4.656671 2.760515 0.000000 11 C 3.794482 2.685845 5.348292 4.616757 2.740268 12 H 2.158464 4.918009 4.308270 4.986381 4.623226 13 H 1.088313 5.973791 2.483935 4.308336 5.346081 14 H 4.080561 3.763359 5.912718 5.541902 3.834975 15 H 4.556814 2.263286 5.974759 4.939607 2.760007 16 H 4.845938 1.766554 4.755305 2.465379 1.098008 17 O 4.497016 2.797605 5.771604 4.785408 2.630153 18 S 4.850052 2.465461 5.500529 4.013055 1.900812 19 O 4.803611 3.606263 5.076844 3.805252 2.718044 11 12 13 14 15 11 C 0.000000 12 H 2.782250 0.000000 13 H 4.678398 2.487924 0.000000 14 H 1.105667 2.501025 4.777359 0.000000 15 H 1.105912 3.596029 5.479745 1.804964 0.000000 16 H 3.837255 5.546507 5.912195 4.929814 3.805939 17 O 1.452060 3.771240 5.390331 2.012418 2.067040 18 S 2.754475 4.836300 5.827323 3.586856 3.136113 19 O 3.799919 5.222099 5.676399 4.525971 4.401093 16 17 18 19 16 H 0.000000 17 O 3.617901 0.000000 18 S 2.501898 1.666071 0.000000 19 O 2.946784 2.757767 1.451952 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7774691 0.8571183 0.7101754 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9807205135 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000214 -0.000118 -0.000151 Rot= 1.000000 -0.000039 -0.000073 0.000015 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) = -0.667129743311E-01 A.U. after 16 cycles NFock= 15 Conv=0.88D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=6.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.79D-06 Max=8.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.21D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.16D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.91D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.61D-09 Max=5.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001640451 0.000714668 0.002174545 2 6 -0.000130906 -0.000872557 0.000149666 3 6 0.002642269 -0.002866261 -0.005659071 4 6 0.002621767 -0.002504126 -0.004799091 5 6 0.000508020 -0.000044180 0.000432110 6 6 -0.001037556 0.000571085 0.002309096 7 1 -0.000144470 -0.000645500 -0.000034806 8 1 -0.000269682 0.000128478 0.000348802 9 1 -0.000169883 -0.000037593 0.000151190 10 6 0.003468915 -0.003193988 -0.005948752 11 6 0.000374119 0.000368986 -0.004062278 12 1 -0.000023011 0.000048266 0.000210027 13 1 -0.000169778 0.000139125 0.000337080 14 1 -0.000168368 -0.000030283 -0.000412622 15 1 -0.000305488 0.000245996 -0.000302374 16 1 0.000214902 -0.000433811 -0.000724167 17 8 0.000389901 0.003473132 -0.001912830 18 16 -0.000308426 -0.001358500 0.016463328 19 8 -0.005851875 0.006297065 0.001280146 ------------------------------------------------------------------- Cartesian Forces: Max 0.016463328 RMS 0.003078556 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 = 0.000001043 at pt 33 Maximum DWI gradient std dev = 0.003711324 at pt 36 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26451 NET REACTION COORDINATE UP TO THIS POINT = 4.51272 # 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 -2.585267 -1.135085 -0.200606 2 6 0 -1.459242 -1.381374 0.584989 3 6 0 -0.527189 -0.355336 0.806194 4 6 0 -0.777280 0.933639 0.290947 5 6 0 -1.940945 1.188519 -0.445590 6 6 0 -2.829386 0.146349 -0.713974 7 1 0 1.130934 0.039405 2.154841 8 1 0 -3.273680 -1.948350 -0.428595 9 1 0 -1.274406 -2.379077 0.978392 10 6 0 0.831977 -0.627149 1.330325 11 6 0 0.365807 1.895391 0.343975 12 1 0 -2.127439 2.183768 -0.845787 13 1 0 -3.705411 0.323395 -1.335073 14 1 0 0.198532 2.830512 -0.222511 15 1 0 0.685733 2.143285 1.373266 16 1 0 0.970512 -1.656869 1.689721 17 8 0 1.503936 1.304157 -0.329755 18 16 0 1.970367 -0.289860 -0.129199 19 8 0 1.716754 -1.320421 -1.121640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394901 0.000000 3 C 2.420194 1.403713 0.000000 4 C 2.791068 2.431218 1.410490 0.000000 5 C 2.423696 2.810423 2.439090 1.400560 0.000000 6 C 1.401861 2.428690 2.804053 2.416782 1.395520 7 H 4.553867 3.345454 2.173486 2.813367 4.185588 8 H 1.089629 2.154297 3.406701 3.880157 3.408286 9 H 2.157755 1.088275 2.164143 3.419621 3.898684 10 C 3.778797 2.524691 1.481866 2.471048 3.760269 11 C 4.264879 3.758468 2.465129 1.494800 2.538540 12 H 3.411840 3.899211 3.425915 2.162849 1.088788 13 H 2.160764 3.411473 3.891888 3.404451 2.157072 14 H 4.845201 4.597853 3.425570 2.194077 2.706154 15 H 4.891239 4.200656 2.834758 2.185191 3.334554 16 H 4.060685 2.683289 2.172031 3.423752 4.596996 17 O 4.763209 4.102348 2.858280 2.393011 3.448768 18 S 4.633930 3.669290 2.667777 3.036946 4.193337 19 O 4.403412 3.606002 3.111787 3.646422 4.486713 6 7 8 9 10 6 C 0.000000 7 H 4.891388 0.000000 8 H 2.160232 5.479592 0.000000 9 H 3.414651 3.608151 2.482385 0.000000 10 C 4.264158 1.101589 4.657874 2.762238 0.000000 11 C 3.793107 2.703579 5.349493 4.622106 2.748347 12 H 2.158977 4.921286 4.308401 4.987469 4.625458 13 H 1.088360 5.970794 2.483731 4.308742 5.347501 14 H 4.076096 3.783048 5.910689 5.545407 3.842912 15 H 4.549767 2.288094 5.972028 4.944676 2.774623 16 H 4.844437 1.766187 4.752409 2.463175 1.099400 17 O 4.501758 2.812818 5.780500 4.795482 2.633883 18 S 4.854882 2.455586 5.508199 4.014990 1.881464 19 O 4.794267 3.595503 5.077306 3.804987 2.697329 11 12 13 14 15 11 C 0.000000 12 H 2.777583 0.000000 13 H 4.676022 2.488048 0.000000 14 H 1.106046 2.493369 4.771184 0.000000 15 H 1.106003 3.583262 5.470762 1.804481 0.000000 16 H 3.846460 5.547666 5.910591 4.938540 3.823926 17 O 1.448726 3.771855 5.395355 2.011303 2.067334 18 S 2.752060 4.839871 5.834781 3.589545 3.134945 19 O 3.783455 5.208960 5.669882 4.510396 4.391448 16 17 18 19 16 H 0.000000 17 O 3.623604 0.000000 18 S 2.485336 1.672924 0.000000 19 O 2.928110 2.749688 1.453036 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7848746 0.8585468 0.7100796 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1419599416 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000344 -0.000173 -0.000073 Rot= 1.000000 -0.000029 -0.000079 0.000027 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) = -0.680264468284E-01 A.U. after 16 cycles NFock= 15 Conv=0.84D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.12D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.77D-06 Max=8.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.14D-07 Max=4.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.83D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.46D-09 Max=5.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001762971 0.000506404 0.002129950 2 6 -0.000188662 -0.000898887 -0.000342545 3 6 0.001893682 -0.002349037 -0.004604117 4 6 0.002053478 -0.002045487 -0.004027132 5 6 0.000263632 -0.000274313 0.000024383 6 6 -0.001319132 0.000469027 0.002179381 7 1 -0.000227356 -0.000585043 0.000085437 8 1 -0.000294018 0.000125657 0.000375007 9 1 -0.000121869 -0.000045210 0.000072276 10 6 0.001438338 -0.003069324 -0.002894975 11 6 0.000180377 0.000248009 -0.003584353 12 1 -0.000027256 0.000014487 0.000135593 13 1 -0.000211733 0.000115767 0.000358346 14 1 -0.000115835 -0.000057772 -0.000396279 15 1 -0.000218876 0.000198308 -0.000287632 16 1 0.000045673 -0.000387272 -0.000495720 17 8 0.001542122 0.002179762 -0.001630099 18 16 0.002259905 -0.000192049 0.012194457 19 8 -0.005189497 0.006046974 0.000708020 ------------------------------------------------------------------- Cartesian Forces: Max 0.012194457 RMS 0.002415946 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 = 0.000000392 at pt 33 Maximum DWI gradient std dev = 0.003716035 at pt 36 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26455 NET REACTION COORDINATE UP TO THIS POINT = 4.77726 # 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 -2.590592 -1.133833 -0.194678 2 6 0 -1.459924 -1.383944 0.583534 3 6 0 -0.522706 -0.361386 0.794490 4 6 0 -0.771999 0.928199 0.280268 5 6 0 -1.940414 1.187487 -0.445979 6 6 0 -2.833567 0.147512 -0.707812 7 1 0 1.123026 0.022134 2.160336 8 1 0 -3.284198 -1.944556 -0.415924 9 1 0 -1.277886 -2.381059 0.979552 10 6 0 0.834374 -0.635441 1.324497 11 6 0 0.366457 1.895589 0.334077 12 1 0 -2.128280 2.183880 -0.842623 13 1 0 -3.713417 0.327158 -1.322791 14 1 0 0.195542 2.828130 -0.236115 15 1 0 0.679298 2.149514 1.364133 16 1 0 0.970423 -1.669327 1.675759 17 8 0 1.508040 1.307862 -0.332690 18 16 0 1.973590 -0.289629 -0.117656 19 8 0 1.706380 -1.307730 -1.120752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395200 0.000000 3 C 2.418942 1.403034 0.000000 4 C 2.790131 2.431300 1.410532 0.000000 5 C 2.423718 2.811232 2.438784 1.399949 0.000000 6 C 1.401495 2.428957 2.802850 2.415747 1.395645 7 H 4.546791 3.336913 2.172799 2.818994 4.187552 8 H 1.089638 2.154339 3.405491 3.879246 3.408277 9 H 2.158144 1.088212 2.164168 3.419957 3.899436 10 C 3.779773 2.524498 1.482457 2.473019 3.762592 11 C 4.266277 3.762079 2.469115 1.494932 2.536050 12 H 3.411859 3.900000 3.425841 2.162664 1.088770 13 H 2.160525 3.411771 3.890708 3.403379 2.156967 14 H 4.843698 4.599344 3.427979 2.193747 2.701492 15 H 4.889012 4.203681 2.841465 2.184637 3.326394 16 H 4.057847 2.679736 2.171814 3.424992 4.597405 17 O 4.772809 4.110243 2.860218 2.391326 3.452413 18 S 4.642237 3.671268 2.658693 3.029803 4.196319 19 O 4.399071 3.596648 3.087481 3.620028 4.469959 6 7 8 9 10 6 C 0.000000 7 H 4.888417 0.000000 8 H 2.159865 5.470704 0.000000 9 H 3.414822 3.596383 2.482573 0.000000 10 C 4.265805 1.101976 4.658915 2.761850 0.000000 11 C 3.792290 2.723500 5.351308 4.627118 2.757896 12 H 2.159259 4.925637 4.308388 4.988202 4.628423 13 H 1.088397 5.967947 2.483409 4.308947 5.349499 14 H 4.072310 3.804841 5.909269 5.548377 3.852265 15 H 4.543258 2.314428 5.969867 4.950208 2.789550 16 H 4.842794 1.766109 4.748967 2.458895 1.100370 17 O 4.509620 2.831345 5.792296 4.805362 2.641310 18 S 4.862934 2.451510 5.520152 4.018711 1.870081 19 O 4.785328 3.588088 5.080177 3.803834 2.681717 11 12 13 14 15 11 C 0.000000 12 H 2.773346 0.000000 13 H 4.674459 2.488100 0.000000 14 H 1.106329 2.486576 4.766098 0.000000 15 H 1.106057 3.571197 5.462279 1.804255 0.000000 16 H 3.856619 5.549001 5.908943 4.948012 3.842578 17 O 1.446794 3.774952 5.404229 2.010770 2.067462 18 S 2.749930 4.844498 5.845923 3.591088 3.133737 19 O 3.764728 5.193584 5.664617 4.491165 4.379736 16 17 18 19 16 H 0.000000 17 O 3.631329 0.000000 18 S 2.475125 1.677783 0.000000 19 O 2.914250 2.738924 1.454005 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7922244 0.8589528 0.7095863 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2460724542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000435 -0.000219 -0.000030 Rot= 1.000000 -0.000010 -0.000078 0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.691016899708E-01 A.U. after 16 cycles NFock= 15 Conv=0.74D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=6.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=8.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.08D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.07D-07 Max=1.60D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.77D-08 Max=2.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.34D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001877783 0.000348116 0.001989586 2 6 -0.000290471 -0.000839601 -0.000634275 3 6 0.001232312 -0.001902136 -0.003557947 4 6 0.001592085 -0.001726419 -0.003420845 5 6 0.000128316 -0.000455994 -0.000254845 6 6 -0.001539072 0.000376356 0.002083341 7 1 -0.000257537 -0.000491463 0.000126464 8 1 -0.000291020 0.000114099 0.000364780 9 1 -0.000082449 -0.000055667 -0.000003234 10 6 0.000387341 -0.002606376 -0.001271501 11 6 0.000275450 -0.000082575 -0.003262904 12 1 -0.000014794 -0.000015997 0.000057953 13 1 -0.000230714 0.000104257 0.000364038 14 1 -0.000057173 -0.000092743 -0.000386015 15 1 -0.000172550 0.000156388 -0.000272105 16 1 -0.000030880 -0.000309398 -0.000341899 17 8 0.002161840 0.001319623 -0.001068693 18 16 0.003415013 0.000421294 0.009250469 19 8 -0.004347914 0.005738234 0.000237631 ------------------------------------------------------------------- Cartesian Forces: Max 0.009250469 RMS 0.002001594 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 = 0.000000083 at pt 32 Maximum DWI gradient std dev = 0.003857801 at pt 36 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26493 NET REACTION COORDINATE UP TO THIS POINT = 5.04220 # 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 -2.597074 -1.132795 -0.188258 2 6 0 -1.461043 -1.386684 0.581215 3 6 0 -0.519386 -0.367150 0.783951 4 6 0 -0.767186 0.922735 0.269581 5 6 0 -1.940131 1.185790 -0.447204 6 6 0 -2.839040 0.148618 -0.700915 7 1 0 1.113492 0.005934 2.167117 8 1 0 -3.296187 -1.940787 -0.402003 9 1 0 -1.280673 -2.383612 0.978364 10 6 0 0.834752 -0.643331 1.321400 11 6 0 0.367507 1.894816 0.323530 12 1 0 -2.128627 2.182897 -0.841739 13 1 0 -3.723392 0.331212 -1.308569 14 1 0 0.193993 2.824191 -0.251520 15 1 0 0.673074 2.155370 1.354197 16 1 0 0.968609 -1.680924 1.664489 17 8 0 1.514022 1.310456 -0.334645 18 16 0 1.978165 -0.288902 -0.107177 19 8 0 1.696463 -1.293775 -1.120791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395391 0.000000 3 C 2.418303 1.402594 0.000000 4 C 2.789858 2.431454 1.410597 0.000000 5 C 2.423729 2.811546 2.438417 1.399563 0.000000 6 C 1.401208 2.428968 2.802077 2.415304 1.395755 7 H 4.540132 3.329069 2.172241 2.824556 4.189433 8 H 1.089632 2.154415 3.404915 3.878998 3.408286 9 H 2.158347 1.088176 2.164134 3.420230 3.899713 10 C 3.781014 2.524108 1.482841 2.474892 3.764787 11 C 4.268148 3.765400 2.472864 1.495119 2.534154 12 H 3.411787 3.900304 3.425677 2.162535 1.088766 13 H 2.160326 3.411844 3.889988 3.402883 2.156913 14 H 4.842705 4.600441 3.430126 2.193387 2.697616 15 H 4.887234 4.206911 2.847849 2.184062 3.318730 16 H 4.055516 2.676428 2.171516 3.426046 4.597615 17 O 4.784560 4.118783 2.863628 2.391512 3.458235 18 S 4.653121 3.675208 2.652921 3.024395 4.200402 19 O 4.396588 3.588216 3.065398 3.593830 4.452727 6 7 8 9 10 6 C 0.000000 7 H 4.885537 0.000000 8 H 2.159617 5.462177 0.000000 9 H 3.414773 3.585400 2.482701 0.000000 10 C 4.267749 1.102034 4.660276 2.760666 0.000000 11 C 3.792181 2.742842 5.353587 4.631442 2.766993 12 H 2.159354 4.929880 4.308286 4.988467 4.631236 13 H 1.088423 5.965036 2.483213 4.308969 5.351930 14 H 4.069390 3.825945 5.908385 5.550538 3.861134 15 H 4.537122 2.339846 5.968062 4.955879 2.803558 16 H 4.841544 1.766102 4.746199 2.454345 1.101012 17 O 4.520306 2.849739 5.806310 4.814609 2.649750 18 S 4.873336 2.450918 5.534838 4.023212 1.863825 19 O 4.777821 3.583216 5.085453 3.802307 2.670191 11 12 13 14 15 11 C 0.000000 12 H 2.769752 0.000000 13 H 4.673763 2.487960 0.000000 14 H 1.106584 2.480762 4.762163 0.000000 15 H 1.106135 3.559834 5.454061 1.804208 0.000000 16 H 3.865930 5.550059 5.907846 4.956529 3.860152 17 O 1.445396 3.779840 5.416453 2.010170 2.067187 18 S 2.747426 4.849237 5.859662 3.591024 3.132625 19 O 3.744235 5.176526 5.661331 4.468858 4.366862 16 17 18 19 16 H 0.000000 17 O 3.639006 0.000000 18 S 2.468953 1.680808 0.000000 19 O 2.904727 2.726413 1.454833 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7998777 0.8584637 0.7087686 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3108762301 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000477 -0.000236 -0.000030 Rot= 1.000000 0.000015 -0.000076 0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.700212446604E-01 A.U. after 16 cycles NFock= 15 Conv=0.62D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.86D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.02D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.04D-07 Max=1.57D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.71D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.24D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001911590 0.000250816 0.001835337 2 6 -0.000391698 -0.000750558 -0.000733824 3 6 0.000758908 -0.001560385 -0.002740652 4 6 0.001235731 -0.001503858 -0.002952131 5 6 0.000046311 -0.000575517 -0.000441117 6 6 -0.001662432 0.000317858 0.001992771 7 1 -0.000245889 -0.000383968 0.000116426 8 1 -0.000272940 0.000100083 0.000337433 9 1 -0.000058841 -0.000061912 -0.000051878 10 6 -0.000062803 -0.002048733 -0.000591003 11 6 0.000342891 -0.000331449 -0.002970265 12 1 0.000000240 -0.000037863 -0.000005216 13 1 -0.000233240 0.000097514 0.000358927 14 1 -0.000016585 -0.000117806 -0.000369880 15 1 -0.000151476 0.000126614 -0.000255019 16 1 -0.000050474 -0.000232557 -0.000239651 17 8 0.002496269 0.000791946 -0.000479862 18 16 0.003635657 0.000555811 0.007320371 19 8 -0.003458038 0.005363964 -0.000130767 ------------------------------------------------------------------- Cartesian Forces: Max 0.007320371 RMS 0.001718192 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 25 Maximum DWI gradient std dev = 0.004226973 at pt 36 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 5.30751 # 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 -2.604457 -1.131892 -0.181465 2 6 0 -1.462642 -1.389453 0.578469 3 6 0 -0.517091 -0.372609 0.774528 4 6 0 -0.762878 0.917243 0.258932 5 6 0 -1.940055 1.183537 -0.449171 6 6 0 -2.845587 0.149696 -0.693399 7 1 0 1.103431 -0.008081 2.173575 8 1 0 -3.309019 -1.937141 -0.387442 9 1 0 -1.283065 -2.386572 0.975461 10 6 0 0.834058 -0.650290 1.319546 11 6 0 0.368815 1.893225 0.312567 12 1 0 -2.128391 2.180924 -0.843111 13 1 0 -3.734861 0.335548 -1.292857 14 1 0 0.193594 2.818916 -0.268336 15 1 0 0.666539 2.161047 1.343791 16 1 0 0.966226 -1.690895 1.655498 17 8 0 1.521527 1.312263 -0.335238 18 16 0 1.983358 -0.288087 -0.097514 19 8 0 1.687644 -1.279004 -1.121800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395557 0.000000 3 C 2.418167 1.402312 0.000000 4 C 2.790039 2.431588 1.410663 0.000000 5 C 2.423698 2.811449 2.438003 1.399309 0.000000 6 C 1.400960 2.428820 2.801697 2.415313 1.395874 7 H 4.534049 3.322241 2.171705 2.829345 4.190651 8 H 1.089615 2.154542 3.404820 3.879193 3.408300 9 H 2.158420 1.088162 2.164056 3.420410 3.899602 10 C 3.782639 2.523963 1.483157 2.476342 3.766561 11 C 4.270333 3.768410 2.476336 1.495375 2.532742 12 H 3.411621 3.900218 3.425430 2.162409 1.088778 13 H 2.160183 3.411814 3.889681 3.402808 2.156901 14 H 4.842057 4.601148 3.431977 2.192991 2.694368 15 H 4.885618 4.210128 2.853848 2.183392 3.311278 16 H 4.054219 2.673997 2.171225 3.426746 4.597659 17 O 4.798050 4.127881 2.868159 2.393238 3.465848 18 S 4.665522 3.680337 2.649498 3.020213 4.205057 19 O 4.396362 3.581539 3.046057 3.568611 4.435847 6 7 8 9 10 6 C 0.000000 7 H 4.882538 0.000000 8 H 2.159460 5.454337 0.000000 9 H 3.414561 3.576040 2.482736 0.000000 10 C 4.269861 1.101980 4.662068 2.759579 0.000000 11 C 3.792656 2.760068 5.356135 4.635170 2.774874 12 H 2.159321 4.933235 4.308129 4.988366 4.633461 13 H 1.088439 5.961821 2.483191 4.308888 5.354582 14 H 4.067190 3.844820 5.907839 5.551996 3.868714 15 H 4.531082 2.363161 5.966353 4.961598 2.816428 16 H 4.840973 1.766096 4.744677 2.450659 1.101450 17 O 4.533380 2.865703 5.821987 4.823386 2.657544 18 S 4.885227 2.451636 5.550918 4.027956 1.860145 19 O 4.772305 3.579951 5.093041 3.801358 2.661590 11 12 13 14 15 11 C 0.000000 12 H 2.766659 0.000000 13 H 4.673746 2.487655 0.000000 14 H 1.106822 2.475684 4.759151 0.000000 15 H 1.106251 3.548882 5.445795 1.804279 0.000000 16 H 3.873794 5.550737 5.907580 4.963516 3.876136 17 O 1.444269 3.786081 5.431448 2.009449 2.066538 18 S 2.744638 4.853700 5.875015 3.589694 3.132033 19 O 3.722869 5.158574 5.660354 4.444495 4.353820 16 17 18 19 16 H 0.000000 17 O 3.645593 0.000000 18 S 2.464848 1.682534 0.000000 19 O 2.898876 2.713106 1.455516 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8079312 0.8572821 0.7076885 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3492890901 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000493 -0.000227 -0.000048 Rot= 1.000000 0.000043 -0.000074 0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.708256009970E-01 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.80D-03 Max=6.40D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=8.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.97D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.02D-07 Max=1.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.66D-08 Max=2.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.16D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001865624 0.000199198 0.001704489 2 6 -0.000466568 -0.000654186 -0.000702269 3 6 0.000448388 -0.001302547 -0.002177520 4 6 0.000965281 -0.001327883 -0.002596009 5 6 -0.000015292 -0.000631574 -0.000556969 6 6 -0.001686656 0.000280905 0.001888450 7 1 -0.000218594 -0.000284810 0.000088694 8 1 -0.000249635 0.000087659 0.000308724 9 1 -0.000047969 -0.000060787 -0.000071507 10 6 -0.000240066 -0.001556326 -0.000346149 11 6 0.000343381 -0.000454380 -0.002690408 12 1 0.000009689 -0.000051457 -0.000047908 13 1 -0.000224252 0.000090762 0.000345933 14 1 0.000007182 -0.000131644 -0.000349295 15 1 -0.000145663 0.000109101 -0.000238474 16 1 -0.000049664 -0.000170748 -0.000167073 17 8 0.002621446 0.000505521 0.000065322 18 16 0.003425278 0.000427970 0.005961550 19 8 -0.002610661 0.004925225 -0.000419580 ------------------------------------------------------------------- Cartesian Forces: Max 0.005961550 RMS 0.001496322 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 25 Maximum DWI gradient std dev = 0.004556518 at pt 36 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26548 NET REACTION COORDINATE UP TO THIS POINT = 5.57298 # 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 -2.612494 -1.131039 -0.174279 2 6 0 -1.464705 -1.392160 0.575682 3 6 0 -0.515578 -0.377793 0.765875 4 6 0 -0.759036 0.911745 0.248233 5 6 0 -1.940192 1.180881 -0.451775 6 6 0 -2.852937 0.150761 -0.685392 7 1 0 1.093369 -0.019632 2.178957 8 1 0 -3.322355 -1.933584 -0.372349 9 1 0 -1.285395 -2.389688 0.971758 10 6 0 0.832784 -0.656264 1.318117 11 6 0 0.370163 1.891114 0.301344 12 1 0 -2.127768 2.178180 -0.846366 13 1 0 -3.747378 0.340063 -1.276037 14 1 0 0.193982 2.812612 -0.286323 15 1 0 0.659221 2.166884 1.333101 16 1 0 0.963704 -1.699154 1.648449 17 8 0 1.530198 1.313617 -0.334237 18 16 0 1.988742 -0.287462 -0.088522 19 8 0 1.680298 -1.263803 -1.123780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395723 0.000000 3 C 2.418331 1.402126 0.000000 4 C 2.790482 2.431701 1.410721 0.000000 5 C 2.423627 2.811102 2.437552 1.399133 0.000000 6 C 1.400736 2.428601 2.801569 2.415610 1.396004 7 H 4.528395 3.316333 2.171127 2.833119 4.190998 8 H 1.089593 2.154708 3.405001 3.879642 3.408310 9 H 2.158423 1.088159 2.163960 3.420526 3.899251 10 C 3.784520 2.524126 1.483441 2.477336 3.767892 11 C 4.272689 3.771192 2.479569 1.495686 2.531671 12 H 3.411392 3.899898 3.425125 2.162275 1.088804 13 H 2.160087 3.411752 3.889633 3.402999 2.156920 14 H 4.841616 4.601565 3.433552 2.192553 2.691583 15 H 4.883913 4.213258 2.859594 2.182606 3.303776 16 H 4.053922 2.672498 2.170992 3.427132 4.597624 17 O 4.812882 4.137467 2.873381 2.396115 3.474916 18 S 4.678712 3.686167 2.647598 3.016917 4.210048 19 O 4.398550 3.577107 3.029469 3.544825 4.419957 6 7 8 9 10 6 C 0.000000 7 H 4.879227 0.000000 8 H 2.159362 5.447109 0.000000 9 H 3.414266 3.568334 2.482712 0.000000 10 C 4.271987 1.101930 4.664161 2.758877 0.000000 11 C 3.793527 2.774780 5.358812 4.638490 2.781542 12 H 2.159215 4.935452 4.307939 4.988044 4.635076 13 H 1.088449 5.958119 2.483298 4.308768 5.357255 14 H 4.065516 3.861102 5.907487 5.552949 3.874970 15 H 4.524856 2.384283 5.964507 4.967338 2.828517 16 H 4.841048 1.766082 4.744353 2.448100 1.101762 17 O 4.548342 2.878284 5.838925 4.831941 2.664037 18 S 4.897974 2.452526 5.567587 4.032805 1.857657 19 O 4.769004 3.577781 5.102920 3.801871 2.655230 11 12 13 14 15 11 C 0.000000 12 H 2.763930 0.000000 13 H 4.674188 2.487253 0.000000 14 H 1.107047 2.471169 4.756821 0.000000 15 H 1.106402 3.538011 5.437186 1.804425 0.000000 16 H 3.880335 5.551128 5.908072 4.969089 3.890810 17 O 1.443312 3.793477 5.448633 2.008670 2.065595 18 S 2.741895 4.857919 5.891269 3.587583 3.132483 19 O 3.701477 5.140582 5.661734 4.419008 4.341483 16 17 18 19 16 H 0.000000 17 O 3.650856 0.000000 18 S 2.461838 1.683476 0.000000 19 O 2.896254 2.699815 1.456070 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8162662 0.8555762 0.7063847 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3670693229 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000506 -0.000203 -0.000064 Rot= 1.000000 0.000072 -0.000074 0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715362748606E-01 A.U. after 16 cycles NFock= 15 Conv=0.54D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.75D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=8.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.93D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.00D-07 Max=1.51D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.61D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.10D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001768965 0.000174323 0.001602083 2 6 -0.000513609 -0.000555448 -0.000599542 3 6 0.000251979 -0.001098436 -0.001801681 4 6 0.000758995 -0.001173520 -0.002322589 5 6 -0.000069478 -0.000638709 -0.000620770 6 6 -0.001633012 0.000251885 0.001763885 7 1 -0.000189505 -0.000205457 0.000059907 8 1 -0.000225756 0.000078330 0.000284772 9 1 -0.000044456 -0.000054063 -0.000070255 10 6 -0.000308275 -0.001180200 -0.000273873 11 6 0.000297905 -0.000482337 -0.002426651 12 1 0.000012252 -0.000058543 -0.000072551 13 1 -0.000207650 0.000082567 0.000326503 14 1 0.000020699 -0.000137662 -0.000326852 15 1 -0.000147703 0.000099918 -0.000224168 16 1 -0.000045314 -0.000125419 -0.000115140 17 8 0.002600368 0.000363419 0.000545215 18 16 0.003063834 0.000214462 0.004906950 19 8 -0.001852310 0.004444890 -0.000635243 ------------------------------------------------------------------- Cartesian Forces: Max 0.004906950 RMS 0.001310303 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 25 Maximum DWI gradient std dev = 0.005023393 at pt 36 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26554 NET REACTION COORDINATE UP TO THIS POINT = 5.83852 # 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 -2.620997 -1.130171 -0.166637 2 6 0 -1.467201 -1.394722 0.573143 3 6 0 -0.514641 -0.382712 0.757675 4 6 0 -0.755612 0.906284 0.237391 5 6 0 -1.940571 1.177958 -0.454914 6 6 0 -2.860826 0.151805 -0.677043 7 1 0 1.083527 -0.028959 2.183044 8 1 0 -3.336033 -1.930042 -0.356618 9 1 0 -1.287912 -2.392710 0.968064 10 6 0 0.831152 -0.661419 1.316707 11 6 0 0.371366 1.888752 0.289961 12 1 0 -2.127031 2.174883 -0.851067 13 1 0 -3.760534 0.344618 -1.258488 14 1 0 0.194905 2.805532 -0.305354 15 1 0 0.650790 2.173179 1.322215 16 1 0 0.961097 -1.705954 1.642957 17 8 0 1.539725 1.314754 -0.331492 18 16 0 1.994098 -0.287151 -0.080166 19 8 0 1.674631 -1.248501 -1.126674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395889 0.000000 3 C 2.418633 1.401994 0.000000 4 C 2.791065 2.431813 1.410770 0.000000 5 C 2.423539 2.810634 2.437076 1.399007 0.000000 6 C 1.400533 2.428354 2.801555 2.416062 1.396138 7 H 4.522959 3.311088 2.170474 2.835961 4.190542 8 H 1.089571 2.154892 3.405310 3.880227 3.408319 9 H 2.158395 1.088158 2.163863 3.420612 3.898782 10 C 3.786472 2.524490 1.483696 2.477991 3.768873 11 C 4.275115 3.773820 2.482601 1.496024 2.530834 12 H 3.411133 3.899465 3.424784 2.162146 1.088836 13 H 2.160020 3.411679 3.889698 3.403334 2.156955 14 H 4.841312 4.601792 3.434878 2.192077 2.689168 15 H 4.881945 4.216268 2.865225 2.181705 3.296029 16 H 4.054325 2.671703 2.170828 3.427315 4.597574 17 O 4.828709 4.147436 2.878905 2.399802 3.485169 18 S 4.692255 3.692440 2.646674 3.014305 4.215282 19 O 4.403191 3.575173 3.015506 3.522762 4.405525 6 7 8 9 10 6 C 0.000000 7 H 4.875520 0.000000 8 H 2.159301 5.440267 0.000000 9 H 3.413941 3.561911 2.482669 0.000000 10 C 4.274000 1.101924 4.666354 2.758505 0.000000 11 C 3.794621 2.787212 5.361535 4.641545 2.787290 12 H 2.159071 4.936642 4.307735 4.987611 4.636238 13 H 1.088453 5.953875 2.483475 4.308638 5.359788 14 H 4.064224 3.875063 5.907268 5.553563 3.880161 15 H 4.518234 2.403685 5.962354 4.973061 2.840336 16 H 4.841566 1.766067 4.744875 2.446457 1.101988 17 O 4.564724 2.887312 5.856821 4.840419 2.669063 18 S 4.911134 2.453145 5.584426 4.037791 1.855741 19 O 4.767955 3.576440 5.115100 3.804445 2.650705 11 12 13 14 15 11 C 0.000000 12 H 2.761485 0.000000 13 H 4.674895 2.486805 0.000000 14 H 1.107261 2.467165 4.755004 0.000000 15 H 1.106583 3.526960 5.428025 1.804628 0.000000 16 H 3.885909 5.551358 5.909063 4.973577 3.904720 17 O 1.442477 3.801957 5.467470 2.007896 2.064424 18 S 2.739490 4.862058 5.907907 3.585038 3.134386 19 O 3.680722 5.123295 5.665371 4.393102 4.330497 16 17 18 19 16 H 0.000000 17 O 3.654851 0.000000 18 S 2.459521 1.683959 0.000000 19 O 2.896420 2.687153 1.456514 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8247065 0.8534679 0.7048832 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3664183544 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000522 -0.000173 -0.000075 Rot= 1.000000 0.000101 -0.000075 0.000036 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721677288388E-01 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.69D-03 Max=6.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.90D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.84D-08 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.57D-08 Max=2.63D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.04D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001648181 0.000163922 0.001520209 2 6 -0.000540195 -0.000456500 -0.000466310 3 6 0.000128143 -0.000928810 -0.001541167 4 6 0.000598711 -0.001032725 -0.002101001 5 6 -0.000117576 -0.000616118 -0.000648326 6 6 -0.001530136 0.000224649 0.001621286 7 1 -0.000162712 -0.000148004 0.000035468 8 1 -0.000202932 0.000071896 0.000265785 9 1 -0.000044391 -0.000044531 -0.000057266 10 6 -0.000331280 -0.000915376 -0.000270677 11 6 0.000232295 -0.000455459 -0.002183469 12 1 0.000010096 -0.000061066 -0.000084573 13 1 -0.000186952 0.000073282 0.000301933 14 1 0.000028931 -0.000139408 -0.000303918 15 1 -0.000152298 0.000095005 -0.000213005 16 1 -0.000041969 -0.000093964 -0.000080448 17 8 0.002486551 0.000297477 0.000949574 18 16 0.002676835 0.000014698 0.004035657 19 8 -0.001202942 0.003951034 -0.000779753 ------------------------------------------------------------------- Cartesian Forces: Max 0.004035657 RMS 0.001151385 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.005776812 at pt 72 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 6.10409 # 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 -2.629832 -1.129236 -0.158491 2 6 0 -1.470106 -1.397059 0.571060 3 6 0 -0.514131 -0.387354 0.749729 4 6 0 -0.752571 0.900908 0.226373 5 6 0 -1.941212 1.174873 -0.458505 6 6 0 -2.869034 0.152809 -0.668515 7 1 0 1.074030 -0.036558 2.185858 8 1 0 -3.349960 -1.926444 -0.340127 9 1 0 -1.290782 -2.395436 0.964976 10 6 0 0.829277 -0.665992 1.315083 11 6 0 0.372300 1.886332 0.278488 12 1 0 -2.126391 2.171199 -0.856851 13 1 0 -3.773976 0.349082 -1.240606 14 1 0 0.196216 2.797851 -0.325337 15 1 0 0.641076 2.180135 1.311160 16 1 0 0.958357 -1.711675 1.638536 17 8 0 1.549843 1.315819 -0.326935 18 16 0 1.999318 -0.287167 -0.072465 19 8 0 1.670734 -1.233379 -1.130374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396043 0.000000 3 C 2.418976 1.401898 0.000000 4 C 2.791723 2.431938 1.410807 0.000000 5 C 2.423453 2.810121 2.436585 1.398922 0.000000 6 C 1.400351 2.428093 2.801565 2.416587 1.396271 7 H 4.517578 3.306232 2.169742 2.838115 4.189500 8 H 1.089549 2.155077 3.405659 3.880886 3.408335 9 H 2.158355 1.088156 2.163773 3.420686 3.898264 10 C 3.788330 2.524914 1.483916 2.478449 3.769616 11 C 4.277546 3.776337 2.485453 1.496366 2.530152 12 H 3.410870 3.898988 3.424424 2.162035 1.088870 13 H 2.159969 3.411592 3.889777 3.403737 2.156996 14 H 4.841115 4.601894 3.435970 2.191569 2.687079 15 H 4.879615 4.219142 2.870837 2.180696 3.287929 16 H 4.055076 2.671315 2.170720 3.427400 4.597526 17 O 4.845240 4.157668 2.884440 2.404041 3.496376 18 S 4.705901 3.699039 2.646406 3.012262 4.220707 19 O 4.410245 3.575828 3.004027 3.502620 4.392862 6 7 8 9 10 6 C 0.000000 7 H 4.871454 0.000000 8 H 2.159264 5.433596 0.000000 9 H 3.413609 3.556290 2.482632 0.000000 10 C 4.275816 1.101972 4.668456 2.758296 0.000000 11 C 3.795809 2.797855 5.364249 4.644421 2.792439 12 H 2.158909 4.937101 4.307529 4.987129 4.637124 13 H 1.088453 5.949163 2.483681 4.308507 5.362076 14 H 4.063223 3.887227 5.907161 5.553945 3.884579 15 H 4.511101 2.422039 5.959791 4.978731 2.852345 16 H 4.842283 1.766058 4.745822 2.445370 1.102151 17 O 4.582112 2.893000 5.875417 4.848876 2.672642 18 S 4.924399 2.453362 5.601219 4.042999 1.854129 19 O 4.769101 3.575728 5.129542 3.809388 2.647685 11 12 13 14 15 11 C 0.000000 12 H 2.759275 0.000000 13 H 4.675723 2.486345 0.000000 14 H 1.107464 2.463677 4.753589 0.000000 15 H 1.106785 3.515569 5.418205 1.804881 0.000000 16 H 3.890868 5.551517 5.910258 4.977297 3.918422 17 O 1.441746 3.811455 5.487479 2.007169 2.063069 18 S 2.737600 4.866241 5.924549 3.582242 3.137964 19 O 3.661068 5.107262 5.671084 4.367276 4.321268 16 17 18 19 16 H 0.000000 17 O 3.657685 0.000000 18 S 2.457712 1.684146 0.000000 19 O 2.898812 2.675545 1.456865 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8330978 0.8510464 0.7032051 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3484807807 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000540 -0.000146 -0.000082 Rot= 1.000000 0.000128 -0.000075 0.000034 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) = -0.727313362960E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=5.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.93D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.87D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.69D-08 Max=1.46D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.53D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.98D-09 Max=5.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001520600 0.000161491 0.001448972 2 6 -0.000553920 -0.000360881 -0.000326627 3 6 0.000047975 -0.000785235 -0.001345941 4 6 0.000472096 -0.000904895 -0.001907972 5 6 -0.000156582 -0.000579101 -0.000652067 6 6 -0.001402152 0.000198391 0.001467440 7 1 -0.000138814 -0.000109723 0.000016410 8 1 -0.000181674 0.000067651 0.000250024 9 1 -0.000045688 -0.000034223 -0.000039340 10 6 -0.000332119 -0.000739227 -0.000297168 11 6 0.000164750 -0.000403849 -0.001962971 12 1 0.000005964 -0.000060760 -0.000088962 13 1 -0.000164987 0.000063823 0.000273873 14 1 0.000034525 -0.000139317 -0.000280940 15 1 -0.000156132 0.000091568 -0.000205102 16 1 -0.000039779 -0.000073202 -0.000060028 17 8 0.002317574 0.000269651 0.001271548 18 16 0.002317159 -0.000130424 0.003298926 19 8 -0.000667596 0.003468262 -0.000860075 ------------------------------------------------------------------- Cartesian Forces: Max 0.003468262 RMS 0.001015752 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 24 Maximum DWI gradient std dev = 0.006838758 at pt 72 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 6.36967 # 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 -2.638904 -1.128197 -0.149828 2 6 0 -1.473414 -1.399108 0.569577 3 6 0 -0.513953 -0.391713 0.741948 4 6 0 -0.749887 0.895657 0.215212 5 6 0 -1.942110 1.171691 -0.462478 6 6 0 -2.877383 0.153762 -0.659968 7 1 0 1.064977 -0.043005 2.187522 8 1 0 -3.364064 -1.922732 -0.322821 9 1 0 -1.294113 -2.397727 0.962883 10 6 0 0.827233 -0.670220 1.313091 11 6 0 0.372899 1.883974 0.266980 12 1 0 -2.125959 2.167244 -0.863458 13 1 0 -3.787403 0.353363 -1.222771 14 1 0 0.197830 2.789678 -0.346173 15 1 0 0.630060 2.187848 1.299928 16 1 0 0.955445 -1.716718 1.634653 17 8 0 1.560323 1.316900 -0.320590 18 16 0 2.004358 -0.287455 -0.065447 19 8 0 1.668604 -1.218661 -1.134733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396175 0.000000 3 C 2.419316 1.401828 0.000000 4 C 2.792422 2.432079 1.410829 0.000000 5 C 2.423377 2.809595 2.436084 1.398876 0.000000 6 C 1.400190 2.427821 2.801555 2.417144 1.396395 7 H 4.512159 3.301543 2.168940 2.839864 4.188145 8 H 1.089527 2.155254 3.406008 3.881587 3.408360 9 H 2.158309 1.088154 2.163691 3.420757 3.897731 10 C 3.789984 2.525285 1.484099 2.478833 3.770217 11 C 4.279937 3.778764 2.488142 1.496696 2.529569 12 H 3.410617 3.898495 3.424055 2.161952 1.088903 13 H 2.159925 3.411483 3.889825 3.404171 2.157038 14 H 4.841007 4.601910 3.436843 2.191035 2.685284 15 H 4.876892 4.221879 2.876498 2.179592 3.279437 16 H 4.055869 2.671070 2.170643 3.427459 4.597466 17 O 4.862218 4.168051 2.889804 2.408651 3.508312 18 S 4.719518 3.705931 2.646630 3.010713 4.226269 19 O 4.419597 3.579037 2.994884 3.484507 4.382119 6 7 8 9 10 6 C 0.000000 7 H 4.867147 0.000000 8 H 2.159248 5.426933 0.000000 9 H 3.413281 3.551023 2.482610 0.000000 10 C 4.277392 1.102067 4.670328 2.758086 0.000000 11 C 3.796998 2.807259 5.366914 4.647169 2.797262 12 H 2.158739 4.937180 4.307330 4.986627 4.637877 13 H 1.088451 5.944140 2.483895 4.308373 5.364064 14 H 4.062445 3.898159 5.907152 5.554160 3.888469 15 H 4.503427 2.440017 5.956779 4.984330 2.864891 16 H 4.842990 1.766062 4.746821 2.444496 1.102270 17 O 4.600142 2.895744 5.894473 4.857321 2.674879 18 S 4.937563 2.453174 5.617858 4.048534 1.852700 19 O 4.772310 3.575460 5.146131 3.816789 2.645852 11 12 13 14 15 11 C 0.000000 12 H 2.757249 0.000000 13 H 4.676562 2.485893 0.000000 14 H 1.107657 2.460692 4.752487 0.000000 15 H 1.107002 3.503756 5.407710 1.805178 0.000000 16 H 3.895494 5.551645 5.911406 4.980487 3.932372 17 O 1.441106 3.821841 5.508222 2.006518 2.061557 18 S 2.736288 4.870512 5.940921 3.579259 3.143258 19 O 3.642800 5.092804 5.678646 4.341864 4.313983 16 17 18 19 16 H 0.000000 17 O 3.659465 0.000000 18 S 2.456287 1.684108 0.000000 19 O 2.902783 2.665263 1.457137 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8413261 0.8483802 0.7013717 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3143276717 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000556 -0.000124 -0.000089 Rot= 1.000000 0.000151 -0.000076 0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.732366194655E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.40D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.85D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=1.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.49D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001395756 0.000163685 0.001380885 2 6 -0.000559861 -0.000272661 -0.000194138 3 6 -0.000006139 -0.000664765 -0.001187246 4 6 0.000371698 -0.000791715 -0.001730284 5 6 -0.000183606 -0.000537129 -0.000640748 6 6 -0.001265286 0.000174474 0.001310259 7 1 -0.000117707 -0.000086178 0.000002444 8 1 -0.000162174 0.000064966 0.000235811 9 1 -0.000047380 -0.000024333 -0.000020658 10 6 -0.000320166 -0.000627572 -0.000334704 11 6 0.000105377 -0.000345996 -0.001765002 12 1 0.000001870 -0.000058927 -0.000089124 13 1 -0.000143669 0.000055027 0.000244132 14 1 0.000038639 -0.000138646 -0.000257983 15 1 -0.000157462 0.000087999 -0.000199938 16 1 -0.000038003 -0.000060292 -0.000050337 17 8 0.002117299 0.000259914 0.001508022 18 16 0.002004267 -0.000213760 0.002676987 19 8 -0.000241940 0.003015909 -0.000888379 ------------------------------------------------------------------- Cartesian Forces: Max 0.003015909 RMS 0.000900515 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 15 Maximum DWI gradient std dev = 0.008190392 at pt 72 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 6.63526 # 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 -2.648145 -1.127019 -0.140671 2 6 0 -1.477121 -1.400824 0.568785 3 6 0 -0.514047 -0.395796 0.734316 4 6 0 -0.747534 0.890547 0.203986 5 6 0 -1.943229 1.168455 -0.466775 6 6 0 -2.885733 0.154662 -0.651545 7 1 0 1.056441 -0.048857 2.188202 8 1 0 -3.378285 -1.918855 -0.304726 9 1 0 -1.297983 -2.399502 0.962013 10 6 0 0.825083 -0.674311 1.310635 11 6 0 0.373143 1.881735 0.255482 12 1 0 -2.125746 2.163090 -0.870714 13 1 0 -3.800579 0.357415 -1.205317 14 1 0 0.199691 2.781077 -0.367738 15 1 0 0.617843 2.196330 1.288493 16 1 0 0.952361 -1.721442 1.630807 17 8 0 1.570952 1.318042 -0.312578 18 16 0 2.009213 -0.287929 -0.059119 19 8 0 1.668165 -1.204507 -1.139596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396279 0.000000 3 C 2.419640 1.401782 0.000000 4 C 2.793149 2.432233 1.410831 0.000000 5 C 2.423314 2.809063 2.435582 1.398870 0.000000 6 C 1.400052 2.427536 2.801518 2.417716 1.396506 7 H 4.506666 3.296856 2.168084 2.841465 4.186738 8 H 1.089507 2.155413 3.406343 3.882316 3.408391 9 H 2.158255 1.088153 2.163618 3.420823 3.897191 10 C 3.791378 2.525531 1.484246 2.479230 3.770746 11 C 4.282255 3.781114 2.490689 1.497004 2.529031 12 H 3.410378 3.897994 3.423681 2.161900 1.088935 13 H 2.159888 3.411349 3.889832 3.404621 2.157077 14 H 4.840965 4.601855 3.437509 2.190481 2.683740 15 H 4.873790 4.224496 2.882257 2.178412 3.270562 16 H 4.056491 2.670781 2.170573 3.427529 4.597368 17 O 4.879411 4.178491 2.894901 2.413497 3.520741 18 S 4.733043 3.713128 2.647266 3.009599 4.231906 19 O 4.431071 3.584680 2.987911 3.468439 4.373306 6 7 8 9 10 6 C 0.000000 7 H 4.862748 0.000000 8 H 2.159251 5.420183 0.000000 9 H 3.412957 3.545756 2.482601 0.000000 10 C 4.278727 1.102199 4.671894 2.757759 0.000000 11 C 3.798124 2.815935 5.369500 4.649821 2.801958 12 H 2.158564 4.937206 4.307142 4.986114 4.638591 13 H 1.088446 5.938996 2.484110 4.308236 5.365745 14 H 4.061827 3.908373 5.907220 5.554248 3.892012 15 H 4.495241 2.458193 5.953330 4.989855 2.878197 16 H 4.843538 1.766087 4.747606 2.443584 1.102358 17 O 4.618484 2.896038 5.913757 4.865749 2.675932 18 S 4.950490 2.452628 5.634304 4.054503 1.851400 19 O 4.777397 3.575468 5.164684 3.826593 2.644906 11 12 13 14 15 11 C 0.000000 12 H 2.755345 0.000000 13 H 4.677333 2.485455 0.000000 14 H 1.107839 2.458160 4.751614 0.000000 15 H 1.107230 3.491498 5.396587 1.805514 0.000000 16 H 3.899986 5.551752 5.912333 4.983310 3.946900 17 O 1.440552 3.832910 5.529298 2.005959 2.059911 18 S 2.735533 4.874840 5.956838 3.576089 3.150160 19 O 3.626046 5.080036 5.687801 4.317066 4.308652 16 17 18 19 16 H 0.000000 17 O 3.660309 0.000000 18 S 2.455146 1.683882 0.000000 19 O 2.907701 2.656438 1.457346 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8493158 0.8455251 0.6994067 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2653014017 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000569 -0.000109 -0.000098 Rot= 1.000000 0.000171 -0.000076 0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.736915724424E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=5.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.36D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.81D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.46D-08 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.46D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.89D-09 Max=6.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001278009 0.000168810 0.001311627 2 6 -0.000560198 -0.000194955 -0.000076232 3 6 -0.000044115 -0.000566080 -0.001050380 4 6 0.000292821 -0.000694218 -0.001562470 5 6 -0.000197534 -0.000495144 -0.000619959 6 6 -0.001129264 0.000154181 0.001156668 7 1 -0.000099283 -0.000072945 -0.000007151 8 1 -0.000144494 0.000063362 0.000222082 9 1 -0.000049009 -0.000015447 -0.000003525 10 6 -0.000300504 -0.000559795 -0.000372165 11 6 0.000058409 -0.000291871 -0.001588029 12 1 -0.000001133 -0.000056370 -0.000087033 13 1 -0.000124019 0.000047403 0.000214381 14 1 0.000041726 -0.000137814 -0.000235080 15 1 -0.000155629 0.000083503 -0.000196602 16 1 -0.000036055 -0.000052834 -0.000047670 17 8 0.001901031 0.000257023 0.001660844 18 16 0.001740820 -0.000244406 0.002159375 19 8 0.000084441 0.002607598 -0.000878681 ------------------------------------------------------------------- Cartesian Forces: Max 0.002607598 RMS 0.000802643 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 75 Maximum DWI gradient std dev = 0.009802842 at pt 72 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 6.90088 # 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 -2.657503 -1.125671 -0.131068 2 6 0 -1.481226 -1.402192 0.568725 3 6 0 -0.514373 -0.399633 0.726852 4 6 0 -0.745480 0.885575 0.192788 5 6 0 -1.944511 1.165187 -0.471345 6 6 0 -2.893977 0.155523 -0.643362 7 1 0 1.048465 -0.054587 2.188081 8 1 0 -3.392576 -1.914764 -0.285920 9 1 0 -1.302441 -2.400732 0.962463 10 6 0 0.822880 -0.678436 1.307673 11 6 0 0.373047 1.879628 0.244032 12 1 0 -2.125695 2.158787 -0.878503 13 1 0 -3.813327 0.361233 -1.188506 14 1 0 0.201755 2.772091 -0.389888 15 1 0 0.604604 2.205522 1.276819 16 1 0 0.949137 -1.726145 1.626595 17 8 0 1.581536 1.319264 -0.303099 18 16 0 2.013895 -0.288497 -0.053460 19 8 0 1.669289 -1.190991 -1.144821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396353 0.000000 3 C 2.419951 1.401760 0.000000 4 C 2.793891 2.432391 1.410814 0.000000 5 C 2.423257 2.808525 2.435084 1.398904 0.000000 6 C 1.399936 2.427240 2.801463 2.418297 1.396601 7 H 4.501096 3.292064 2.167189 2.843121 4.185487 8 H 1.089486 2.155553 3.406667 3.883063 3.408426 9 H 2.158189 1.088153 2.163553 3.420880 3.896644 10 C 3.792500 2.525623 1.484362 2.479688 3.771247 11 C 4.284478 3.783397 2.493122 1.497287 2.528491 12 H 3.410152 3.897483 3.423308 2.161880 1.088965 13 H 2.159858 3.411190 3.889808 3.405083 2.157112 14 H 4.840960 4.601738 3.437991 2.189910 2.682394 15 H 4.870352 4.227018 2.888149 2.177179 3.261344 16 H 4.056821 2.670337 2.170491 3.427625 4.597212 17 O 4.896606 4.188904 2.899697 2.418470 3.533420 18 S 4.746455 3.720659 2.648278 3.008859 4.237547 19 O 4.444445 3.592575 2.982916 3.454336 4.366314 6 7 8 9 10 6 C 0.000000 7 H 4.858401 0.000000 8 H 2.159271 5.413297 0.000000 9 H 3.412638 3.540239 2.482597 0.000000 10 C 4.279842 1.102358 4.673127 2.757257 0.000000 11 C 3.799138 2.824306 5.371981 4.652406 2.806666 12 H 2.158382 4.937434 4.306966 4.985590 4.639320 13 H 1.088441 5.933908 2.484322 4.308093 5.367144 14 H 4.061309 3.918284 5.907337 5.554238 3.895336 15 H 4.486608 2.476995 5.949484 4.995319 2.892371 16 H 4.843852 1.766137 4.748027 2.442487 1.102428 17 O 4.636840 2.894411 5.933045 4.874151 2.675996 18 S 4.963098 2.451790 5.650549 4.061000 1.850203 19 O 4.784136 3.575622 5.184982 3.838659 2.644588 11 12 13 14 15 11 C 0.000000 12 H 2.753494 0.000000 13 H 4.677971 2.485035 0.000000 14 H 1.108010 2.455995 4.750885 0.000000 15 H 1.107462 3.478812 5.384918 1.805879 0.000000 16 H 3.904480 5.551829 5.912952 4.985871 3.962203 17 O 1.440072 3.844406 5.550344 2.005501 2.058152 18 S 2.735260 4.879149 5.972184 3.572706 3.158460 19 O 3.610798 5.068910 5.698280 4.292971 4.305135 16 17 18 19 16 H 0.000000 17 O 3.660351 0.000000 18 S 2.454207 1.683493 0.000000 19 O 2.913032 2.649071 1.457504 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8570268 0.8425280 0.6973366 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2031076185 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000578 -0.000101 -0.000110 Rot= 1.000000 0.000186 -0.000076 0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.741027399105E-01 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.63D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.53D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=5.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.82D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.37D-08 Max=1.40D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.43D-08 Max=2.79D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.84D-09 Max=6.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001168498 0.000175543 0.001239502 2 6 -0.000555516 -0.000129321 0.000023390 3 6 -0.000071198 -0.000487076 -0.000928397 4 6 0.000231812 -0.000612138 -0.001403258 5 6 -0.000199501 -0.000455280 -0.000593109 6 6 -0.000999354 0.000138134 0.001011742 7 1 -0.000083449 -0.000066342 -0.000013249 8 1 -0.000128543 0.000062488 0.000208342 9 1 -0.000050289 -0.000007814 0.000010962 10 6 -0.000276568 -0.000519800 -0.000402679 11 6 0.000024580 -0.000245918 -0.001429872 12 1 -0.000002742 -0.000053546 -0.000083720 13 1 -0.000106442 0.000041116 0.000185925 14 1 0.000043961 -0.000136766 -0.000212384 15 1 -0.000150670 0.000077834 -0.000194098 16 1 -0.000033712 -0.000048856 -0.000048911 17 8 0.001679475 0.000254442 0.001736902 18 16 0.001521361 -0.000237434 0.001736904 19 8 0.000325292 0.002250734 -0.000843992 ------------------------------------------------------------------- Cartesian Forces: Max 0.002250734 RMS 0.000718948 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 74 Maximum DWI gradient std dev = 0.011637213 at pt 72 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 7.16652 # 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 -2.666940 -1.124128 -0.121079 2 6 0 -1.485721 -1.403214 0.569399 3 6 0 -0.514899 -0.403270 0.719588 4 6 0 -0.743684 0.880718 0.181707 5 6 0 -1.945891 1.161897 -0.476146 6 6 0 -2.902037 0.156363 -0.635497 7 1 0 1.041053 -0.060561 2.187338 8 1 0 -3.406902 -1.910412 -0.266509 9 1 0 -1.307513 -2.401426 0.964236 10 6 0 0.820664 -0.682726 1.304204 11 6 0 0.372648 1.877636 0.232652 12 1 0 -2.125715 2.154363 -0.886740 13 1 0 -3.825529 0.364847 -1.172514 14 1 0 0.203990 2.762741 -0.412473 15 1 0 0.590563 2.215320 1.264869 16 1 0 0.945819 -1.731052 1.621736 17 8 0 1.591907 1.320560 -0.292404 18 16 0 2.018426 -0.289078 -0.048415 19 8 0 1.671817 -1.178117 -1.150292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396398 0.000000 3 C 2.420256 1.401764 0.000000 4 C 2.794638 2.432544 1.410775 0.000000 5 C 2.423200 2.807974 2.434598 1.398976 0.000000 6 C 1.399841 2.426934 2.801406 2.418884 1.396677 7 H 4.495462 3.287100 2.166270 2.844969 4.184541 8 H 1.089466 2.155674 3.406985 3.883817 3.408458 9 H 2.158111 1.088155 2.163496 3.420924 3.896088 10 C 3.793370 2.525560 1.484452 2.480230 3.771751 11 C 4.286585 3.785620 2.495472 1.497544 2.527904 12 H 3.409936 3.896959 3.422938 2.161888 1.088996 13 H 2.159836 3.411013 3.889773 3.405555 2.157141 14 H 4.840961 4.601563 3.438312 2.189325 2.681183 15 H 4.866631 4.229471 2.894200 2.175918 3.251835 16 H 4.056820 2.669696 2.170385 3.427746 4.596982 17 O 4.913617 4.199220 2.904195 2.423475 3.546118 18 S 4.759753 3.728544 2.649642 3.008427 4.243123 19 O 4.459485 3.602506 2.979692 3.442045 4.360958 6 7 8 9 10 6 C 0.000000 7 H 4.854216 0.000000 8 H 2.159306 5.406257 0.000000 9 H 3.412322 3.534315 2.482592 0.000000 10 C 4.280773 1.102537 4.674042 2.756564 0.000000 11 C 3.800003 2.832697 5.374335 4.654947 2.811476 12 H 2.158193 4.938043 4.306799 4.985055 4.640092 13 H 1.088435 5.929013 2.484532 4.307943 5.368301 14 H 4.060831 3.928197 5.907470 5.554150 3.898526 15 H 4.477605 2.496703 5.945293 5.000741 2.907433 16 H 4.843906 1.766215 4.748033 2.441149 1.102487 17 O 4.654955 2.891377 5.952138 4.882516 2.675281 18 S 4.975343 2.450729 5.666610 4.068089 1.849099 19 O 4.792285 3.575832 5.206795 3.852807 2.644697 11 12 13 14 15 11 C 0.000000 12 H 2.751624 0.000000 13 H 4.678431 2.484633 0.000000 14 H 1.108171 2.454094 4.750219 0.000000 15 H 1.107695 3.465733 5.372798 1.806263 0.000000 16 H 3.909054 5.551866 5.913238 4.988235 3.978368 17 O 1.439657 3.856058 5.571050 2.005147 2.056304 18 S 2.735368 4.883349 5.986905 3.569078 3.167889 19 O 3.596944 5.059262 5.709821 4.269573 4.303200 16 17 18 19 16 H 0.000000 17 O 3.659740 0.000000 18 S 2.453401 1.682969 0.000000 19 O 2.918381 2.643056 1.457622 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8644481 0.8394285 0.6951889 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1297283068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000581 -0.000099 -0.000124 Rot= 1.000000 0.000198 -0.000075 0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.744753191538E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=5.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.99D-04 Max=7.39D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=5.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=7.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.80D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.29D-08 Max=1.39D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.40D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.80D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001066791 0.000182756 0.001164238 2 6 -0.000545509 -0.000075800 0.000103582 3 6 -0.000090365 -0.000424821 -0.000818115 4 6 0.000185233 -0.000543663 -0.001253121 5 6 -0.000191980 -0.000418176 -0.000562133 6 6 -0.000878307 0.000125981 0.000878683 7 1 -0.000070050 -0.000063642 -0.000016739 8 1 -0.000114121 0.000062036 0.000194440 9 1 -0.000051004 -0.000001458 0.000022414 10 6 -0.000250899 -0.000495783 -0.000422755 11 6 0.000002627 -0.000209199 -0.001288190 12 1 -0.000003116 -0.000050674 -0.000079691 13 1 -0.000090962 0.000036074 0.000159646 14 1 0.000045443 -0.000135303 -0.000190144 15 1 -0.000143031 0.000071080 -0.000191597 16 1 -0.000031016 -0.000046805 -0.000051792 17 8 0.001460884 0.000248695 0.001747066 18 16 0.001337637 -0.000208084 0.001398739 19 8 0.000495328 0.001946785 -0.000794530 ------------------------------------------------------------------- Cartesian Forces: Max 0.001946785 RMS 0.000646398 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 73 Maximum DWI gradient std dev = 0.013646276 at pt 72 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 7.43219 # 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 -2.676428 -1.122369 -0.110766 2 6 0 -1.490587 -1.403911 0.570779 3 6 0 -0.515599 -0.406757 0.712555 4 6 0 -0.742107 0.875947 0.170815 5 6 0 -1.947303 1.158593 -0.481136 6 6 0 -2.909863 0.157208 -0.627997 7 1 0 1.034180 -0.067039 2.186139 8 1 0 -3.421237 -1.905760 -0.246603 9 1 0 -1.313198 -2.401616 0.967274 10 6 0 0.818465 -0.687270 1.300258 11 6 0 0.371995 1.875727 0.221351 12 1 0 -2.125711 2.149838 -0.895361 13 1 0 -3.837122 0.368301 -1.157441 14 1 0 0.206372 2.753040 -0.435360 15 1 0 0.575943 2.225605 1.252608 16 1 0 0.942457 -1.736315 1.616058 17 8 0 1.601928 1.321911 -0.280756 18 16 0 2.022830 -0.289612 -0.043905 19 8 0 1.675581 -1.165824 -1.155925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396420 0.000000 3 C 2.420566 1.401791 0.000000 4 C 2.795381 2.432684 1.410715 0.000000 5 C 2.423136 2.807409 2.434132 1.399081 0.000000 6 C 1.399763 2.426624 2.801364 2.419475 1.396733 7 H 4.489779 3.281931 2.165335 2.847095 4.183991 8 H 1.089446 2.155777 3.407305 3.884568 3.408481 9 H 2.158017 1.088158 2.163448 3.420951 3.895519 10 C 3.794019 2.525359 1.484524 2.480862 3.772274 11 C 4.288562 3.787789 2.497767 1.497777 2.527235 12 H 3.409724 3.896419 3.422577 2.161918 1.089026 13 H 2.159823 3.410822 3.889744 3.406037 2.157165 14 H 4.840939 4.601329 3.438498 2.188730 2.680051 15 H 4.862677 4.231882 2.900422 2.174651 3.242091 16 H 4.056498 2.668858 2.170247 3.427885 4.596676 17 O 4.930287 4.209379 2.908416 2.428436 3.558633 18 S 4.772942 3.736790 2.651335 3.008240 4.248580 19 O 4.475961 3.614252 2.978032 3.431368 4.357012 6 7 8 9 10 6 C 0.000000 7 H 4.850272 0.000000 8 H 2.159352 5.399063 0.000000 9 H 3.412010 3.527898 2.482579 0.000000 10 C 4.281559 1.102727 4.674674 2.755693 0.000000 11 C 3.800697 2.841342 5.376545 4.657460 2.816440 12 H 2.157997 4.939140 4.306640 4.984507 4.640916 13 H 1.088429 5.924410 2.484741 4.307789 5.369265 14 H 4.060342 3.938321 5.907588 5.554003 3.901636 15 H 4.468309 2.517474 5.940812 5.006140 2.923342 16 H 4.843716 1.766321 4.747636 2.439574 1.102542 17 O 4.672620 2.887402 5.970864 4.890827 2.673991 18 S 4.987211 2.449503 5.682507 4.075797 1.848080 19 O 4.801607 3.576049 5.229907 3.868845 2.645089 11 12 13 14 15 11 C 0.000000 12 H 2.749676 0.000000 13 H 4.678682 2.484247 0.000000 14 H 1.108322 2.452359 4.749550 0.000000 15 H 1.107926 3.452310 5.360322 1.806656 0.000000 16 H 3.913756 5.551852 5.913212 4.990435 3.995402 17 O 1.439291 3.867621 5.591173 2.004896 2.054388 18 S 2.735747 4.887360 6.000987 3.565177 3.178167 19 O 3.584308 5.050874 5.722188 4.246797 4.302561 16 17 18 19 16 H 0.000000 17 O 3.658628 0.000000 18 S 2.452678 1.682339 0.000000 19 O 2.923495 2.638215 1.457710 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8715909 0.8362597 0.6929901 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0472415819 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000580 -0.000102 -0.000139 Rot= 1.000000 0.000207 -0.000074 0.000034 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748133538600E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.54D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.47D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.96D-04 Max=7.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=5.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.76D-06 Max=7.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.85D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.22D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.38D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.76D-09 Max=6.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000971746 0.000189245 0.001086350 2 6 -0.000529963 -0.000033441 0.000164770 3 6 -0.000103423 -0.000375696 -0.000718058 4 6 0.000149901 -0.000486281 -0.001112797 5 6 -0.000178195 -0.000383788 -0.000528181 6 6 -0.000767341 0.000116966 0.000759070 7 1 -0.000058851 -0.000062965 -0.000018425 8 1 -0.000100970 0.000061735 0.000180384 9 1 -0.000050999 0.000003703 0.000030857 10 6 -0.000225275 -0.000479534 -0.000431463 11 6 -0.000009576 -0.000180902 -0.001160789 12 1 -0.000002627 -0.000047853 -0.000075176 13 1 -0.000077435 0.000032058 0.000136031 14 1 0.000046274 -0.000133258 -0.000168638 15 1 -0.000133357 0.000063511 -0.000188574 16 1 -0.000028131 -0.000045552 -0.000054872 17 8 0.001251709 0.000238582 0.001704529 18 16 0.001181563 -0.000168861 0.001132387 19 8 0.000608443 0.001692330 -0.000737407 ------------------------------------------------------------------- Cartesian Forces: Max 0.001704529 RMS 0.000582415 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000033 at pt 73 Maximum DWI gradient std dev = 0.015793923 at pt 72 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 7.69788 # 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 -2.685940 -1.120382 -0.100188 2 6 0 -1.495798 -1.404310 0.572818 3 6 0 -0.516453 -0.410143 0.705771 4 6 0 -0.740707 0.871230 0.160161 5 6 0 -1.948695 1.155276 -0.486281 6 6 0 -2.917428 0.158078 -0.620879 7 1 0 1.027805 -0.074190 2.184624 8 1 0 -3.435560 -1.900776 -0.226307 9 1 0 -1.319473 -2.401346 0.971476 10 6 0 0.816301 -0.692128 1.295883 11 6 0 0.371141 1.873861 0.210124 12 1 0 -2.125603 2.145225 -0.904311 13 1 0 -3.848081 0.371643 -1.143316 14 1 0 0.208888 2.742993 -0.458441 15 1 0 0.560950 2.236255 1.240000 16 1 0 0.939090 -1.742032 1.609481 17 8 0 1.611499 1.323289 -0.268409 18 16 0 2.027128 -0.290061 -0.039841 19 8 0 1.680422 -1.154018 -1.161665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396421 0.000000 3 C 2.420885 1.401842 0.000000 4 C 2.796110 2.432803 1.410638 0.000000 5 C 2.423060 2.806829 2.433689 1.399216 0.000000 6 C 1.399701 2.426314 2.801349 2.420066 1.396769 7 H 4.484059 3.276540 2.164395 2.849545 4.183883 8 H 1.089427 2.155865 3.407630 3.885307 3.408492 9 H 2.157908 1.088164 2.163407 3.420959 3.894938 10 C 3.794484 2.525040 1.484581 2.481577 3.772825 11 C 4.290400 3.789909 2.500033 1.497989 2.526456 12 H 3.409513 3.895865 3.422227 2.161967 1.089056 13 H 2.159821 3.410624 3.889738 3.406525 2.157184 14 H 4.840871 4.601040 3.438572 2.188125 2.678951 15 H 4.858540 4.234272 2.906824 2.173397 3.232163 16 H 4.055892 2.667847 2.170075 3.428030 4.596294 17 O 4.946495 4.219331 2.912387 2.433291 3.570809 18 S 4.786030 3.745385 2.653330 3.008240 4.253877 19 O 4.493661 3.627596 2.977739 3.422093 4.354248 6 7 8 9 10 6 C 0.000000 7 H 4.846613 0.000000 8 H 2.159405 5.391719 0.000000 9 H 3.411701 3.520951 2.482555 0.000000 10 C 4.282237 1.102925 4.675063 2.754668 0.000000 11 C 3.801205 2.850396 5.378600 4.659960 2.821584 12 H 2.157794 4.940780 4.306484 4.983948 4.641791 13 H 1.088424 5.920154 2.484949 4.307630 5.370080 14 H 4.059805 3.948789 5.907663 5.553807 3.904696 15 H 4.458789 2.539375 5.936091 5.011531 2.940026 16 H 4.843310 1.766454 4.746881 2.437796 1.102598 17 O 4.689683 2.882884 5.989088 4.899063 2.672313 18 S 4.998706 2.448161 5.698257 4.084118 1.847137 19 O 4.811888 3.576253 5.254124 3.886578 2.645673 11 12 13 14 15 11 C 0.000000 12 H 2.747605 0.000000 13 H 4.678706 2.483877 0.000000 14 H 1.108465 2.450708 4.748826 0.000000 15 H 1.108152 3.438593 5.347572 1.807051 0.000000 16 H 3.918603 5.551780 5.912911 4.992489 4.013263 17 O 1.438962 3.878902 5.610535 2.004742 2.052428 18 S 2.736299 4.891124 6.014448 3.560988 3.189035 19 O 3.572684 5.043517 5.735183 4.224527 4.302925 16 17 18 19 16 H 0.000000 17 O 3.657158 0.000000 18 S 2.452002 1.681633 0.000000 19 O 2.928240 2.634332 1.457777 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8784796 0.8330480 0.6907632 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9576363217 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000576 -0.000108 -0.000155 Rot= 1.000000 0.000212 -0.000073 0.000036 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.751199882436E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.49D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=5.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.92D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.92D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.74D-06 Max=7.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.16D-08 Max=1.36D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.36D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.72D-09 Max=6.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000882258 0.000194035 0.001006541 2 6 -0.000508792 -0.000000750 0.000208408 3 6 -0.000111661 -0.000336277 -0.000627447 4 6 0.000122939 -0.000437254 -0.000982913 5 6 -0.000161143 -0.000351742 -0.000491880 6 6 -0.000666878 0.000110030 0.000653312 7 1 -0.000049560 -0.000063090 -0.000018966 8 1 -0.000088843 0.000061343 0.000166246 9 1 -0.000050188 0.000007800 0.000036539 10 6 -0.000200785 -0.000465648 -0.000429558 11 6 -0.000014345 -0.000159337 -0.001045790 12 1 -0.000001681 -0.000045104 -0.000070278 13 1 -0.000065662 0.000028810 0.000115258 14 1 0.000046570 -0.000130591 -0.000148100 15 1 -0.000122343 0.000055459 -0.000184817 16 1 -0.000025236 -0.000044341 -0.000057345 17 8 0.001056719 0.000224414 0.001623106 18 16 0.001046426 -0.000128557 0.000924675 19 8 0.000676720 0.001480798 -0.000676992 ------------------------------------------------------------------- Cartesian Forces: Max 0.001623106 RMS 0.000525007 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 73 Maximum DWI gradient std dev = 0.018069605 at pt 72 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 7.96359 # 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 -2.695455 -1.118159 -0.089400 2 6 0 -1.501319 -1.404438 0.575454 3 6 0 -0.517442 -0.413467 0.699249 4 6 0 -0.739453 0.866543 0.149779 5 6 0 -1.950029 1.151950 -0.491544 6 6 0 -2.924719 0.158993 -0.614134 7 1 0 1.021874 -0.082112 2.182906 8 1 0 -3.449847 -1.895446 -0.205719 9 1 0 -1.326293 -2.400666 0.976719 10 6 0 0.814180 -0.697328 1.291132 11 6 0 0.370135 1.872001 0.198958 12 1 0 -2.125338 2.140536 -0.913534 13 1 0 -3.858416 0.374917 -1.130121 14 1 0 0.211530 2.732599 -0.481641 15 1 0 0.545757 2.247172 1.227012 16 1 0 0.935743 -1.748252 1.601989 17 8 0 1.620555 1.324664 -0.255584 18 16 0 2.031335 -0.290406 -0.036135 19 8 0 1.686195 -1.142588 -1.167473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396405 0.000000 3 C 2.421218 1.401914 0.000000 4 C 2.796818 2.432898 1.410543 0.000000 5 C 2.422968 2.806233 2.433275 1.399374 0.000000 6 C 1.399652 2.426006 2.801369 2.420657 1.396786 7 H 4.478314 3.270925 2.163453 2.852337 4.184232 8 H 1.089409 2.155941 3.407965 3.886026 3.408485 9 H 2.157785 1.088171 2.163374 3.420944 3.894345 10 C 3.794800 2.524626 1.484628 2.482369 3.773409 11 C 4.292092 3.791984 2.502289 1.498183 2.525555 12 H 3.409300 3.895295 3.421890 2.162029 1.089087 13 H 2.159828 3.410425 3.889763 3.407018 2.157198 14 H 4.840739 4.600693 3.438551 2.187516 2.677851 15 H 4.854262 4.236663 2.913406 2.172173 3.222095 16 H 4.055048 2.666694 2.169871 3.428170 4.595839 17 O 4.962151 4.229032 2.916134 2.437997 3.582538 18 S 4.799017 3.754298 2.655598 3.008382 4.258996 19 O 4.512393 3.642335 2.978638 3.414019 4.352460 6 7 8 9 10 6 C 0.000000 7 H 4.843259 0.000000 8 H 2.159463 5.384236 0.000000 9 H 3.411398 3.513469 2.482517 0.000000 10 C 4.282837 1.103126 4.675251 2.753514 0.000000 11 C 3.801523 2.859961 5.380491 4.662452 2.826920 12 H 2.157583 4.942979 4.306330 4.983376 4.642713 13 H 1.088419 5.916270 2.485155 4.307469 5.370785 14 H 4.059194 3.959680 5.907674 5.553568 3.907724 15 H 4.449103 2.562418 5.931177 5.016933 2.957405 16 H 4.842722 1.766608 4.745827 2.435860 1.102656 17 O 4.706045 2.878137 6.006710 4.907195 2.670397 18 S 5.009842 2.446741 5.713867 4.093011 1.846264 19 O 4.822948 3.576446 5.279270 3.905816 2.646394 11 12 13 14 15 11 C 0.000000 12 H 2.745383 0.000000 13 H 4.678499 2.483522 0.000000 14 H 1.108602 2.449085 4.748015 0.000000 15 H 1.108374 3.424625 5.334619 1.807440 0.000000 16 H 3.923601 5.551643 5.912380 4.994399 4.031887 17 O 1.438658 3.889762 5.629028 2.004678 2.050439 18 S 2.736944 4.894613 6.027324 3.556505 3.200279 19 O 3.561867 5.036980 5.748646 4.202628 4.304025 16 17 18 19 16 H 0.000000 17 O 3.655456 0.000000 18 S 2.451344 1.680877 0.000000 19 O 2.932563 2.631194 1.457828 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8851449 0.8298147 0.6885272 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8626876976 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000569 -0.000117 -0.000170 Rot= 1.000000 0.000216 -0.000072 0.000038 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.753977197660E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.43D-03 Max=5.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.89D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.88D-05 Max=5.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.18D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.72D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.78D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.10D-08 Max=1.34D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.33D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.68D-09 Max=6.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000797295 0.000196226 0.000925708 2 6 -0.000482452 0.000023798 0.000236353 3 6 -0.000115927 -0.000303430 -0.000545827 4 6 0.000102129 -0.000394290 -0.000863646 5 6 -0.000143475 -0.000321657 -0.000453734 6 6 -0.000576746 0.000104425 0.000560966 7 1 -0.000041868 -0.000063258 -0.000018861 8 1 -0.000077547 0.000060670 0.000152121 9 1 -0.000048553 0.000010971 0.000039806 10 6 -0.000177994 -0.000450786 -0.000418673 11 6 -0.000013802 -0.000142595 -0.000941682 12 1 -0.000000634 -0.000042414 -0.000065045 13 1 -0.000055447 0.000026101 0.000097290 14 1 0.000046461 -0.000127390 -0.000128692 15 1 -0.000110626 0.000047241 -0.000180373 16 1 -0.000022465 -0.000042722 -0.000058837 17 8 0.000879016 0.000207313 0.001515806 18 16 0.000927161 -0.000092452 0.000762967 19 8 0.000710063 0.001304250 -0.000615650 ------------------------------------------------------------------- Cartesian Forces: Max 0.001515806 RMS 0.000472749 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 73 Maximum DWI gradient std dev = 0.020502548 at pt 72 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 8.22931 # 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 -2.704949 -1.115705 -0.078452 2 6 0 -1.507107 -1.404326 0.578618 3 6 0 -0.518549 -0.416758 0.692987 4 6 0 -0.738318 0.861866 0.139683 5 6 0 -1.951288 1.148617 -0.496888 6 6 0 -2.931742 0.159966 -0.607741 7 1 0 1.016334 -0.090850 2.181068 8 1 0 -3.464069 -1.889767 -0.184932 9 1 0 -1.333597 -2.399620 0.982870 10 6 0 0.812105 -0.702881 1.286058 11 6 0 0.369020 1.870118 0.187825 12 1 0 -2.124892 2.135782 -0.922970 13 1 0 -3.868160 0.378159 -1.117799 14 1 0 0.214300 2.721850 -0.504924 15 1 0 0.530499 2.258285 1.213604 16 1 0 0.932432 -1.754988 1.593603 17 8 0 1.629061 1.326008 -0.242457 18 16 0 2.035466 -0.290643 -0.032706 19 8 0 1.692769 -1.131433 -1.173323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396377 0.000000 3 C 2.421568 1.402005 0.000000 4 C 2.797501 2.432967 1.410434 0.000000 5 C 2.422860 2.805624 2.432888 1.399552 0.000000 6 C 1.399614 2.425704 2.801429 2.421243 1.396785 7 H 4.472551 3.265092 2.162514 2.855473 4.185034 8 H 1.089391 2.156006 3.408311 3.886718 3.408460 9 H 2.157649 1.088180 2.163348 3.420908 3.893740 10 C 3.794994 2.524132 1.484668 2.483228 3.774028 11 C 4.293638 3.794015 2.504549 1.498361 2.524525 12 H 3.409083 3.894713 3.421567 2.162101 1.089119 13 H 2.159845 3.410228 3.889825 3.407513 2.157205 14 H 4.840529 4.600286 3.438447 2.186902 2.676733 15 H 4.849881 4.239076 2.920171 2.170988 3.211917 16 H 4.054010 2.665429 2.169635 3.428296 4.595315 17 O 4.977199 4.238448 2.919678 2.442528 3.593759 18 S 4.811898 3.763487 2.658106 3.008633 4.263935 19 O 4.531988 3.658275 2.980570 3.406965 4.351476 6 7 8 9 10 6 C 0.000000 7 H 4.840214 0.000000 8 H 2.159524 5.376623 0.000000 9 H 3.411098 3.505464 2.482463 0.000000 10 C 4.283383 1.103330 4.675273 2.752250 0.000000 11 C 3.801654 2.870092 5.382216 4.664939 2.832448 12 H 2.157366 4.945730 4.306175 4.982795 4.643680 13 H 1.088415 5.912764 2.485361 4.307305 5.371411 14 H 4.058497 3.971032 5.907605 5.553285 3.910725 15 H 4.439297 2.586591 5.926113 5.022367 2.975408 16 H 4.841984 1.766780 4.744531 2.433810 1.102720 17 O 4.721654 2.873394 6.023661 4.915188 2.668364 18 S 5.020644 2.445270 5.729333 4.102410 1.845451 19 O 4.834635 3.576635 5.305182 3.926367 2.647221 11 12 13 14 15 11 C 0.000000 12 H 2.742999 0.000000 13 H 4.678065 2.483180 0.000000 14 H 1.108733 2.447459 4.747103 0.000000 15 H 1.108590 3.410434 5.321515 1.807820 0.000000 16 H 3.928745 5.551438 5.911658 4.996160 4.051211 17 O 1.438368 3.900128 5.646600 2.004698 2.048436 18 S 2.737620 4.897825 6.039663 3.551725 3.211736 19 O 3.551668 5.031094 5.762455 4.180959 4.305633 16 17 18 19 16 H 0.000000 17 O 3.653621 0.000000 18 S 2.450688 1.680095 0.000000 19 O 2.936463 2.628610 1.457867 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8916184 0.8265769 0.6862964 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7639072882 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000560 -0.000127 -0.000186 Rot= 1.000000 0.000219 -0.000070 0.000041 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.756486065293E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.44D-03 Max=5.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.85D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.84D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.88D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.04D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.31D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.64D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000716377 0.000195488 0.000844547 2 6 -0.000451291 0.000041713 0.000250770 3 6 -0.000116981 -0.000275085 -0.000472761 4 6 0.000085581 -0.000355386 -0.000755044 5 6 -0.000126723 -0.000293067 -0.000414076 6 6 -0.000496582 0.000099238 0.000481192 7 1 -0.000035489 -0.000063025 -0.000018460 8 1 -0.000066955 0.000059574 0.000138113 9 1 -0.000046138 0.000013336 0.000041033 10 6 -0.000157071 -0.000433109 -0.000400719 11 6 -0.000009644 -0.000128926 -0.000847299 12 1 0.000000263 -0.000039747 -0.000059525 13 1 -0.000046608 0.000023752 0.000081958 14 1 0.000046085 -0.000123844 -0.000110479 15 1 -0.000098736 0.000039109 -0.000175471 16 1 -0.000019894 -0.000040477 -0.000059233 17 8 0.000720097 0.000188701 0.001393881 18 16 0.000820169 -0.000063030 0.000636141 19 8 0.000716295 0.001154788 -0.000554565 ------------------------------------------------------------------- Cartesian Forces: Max 0.001393881 RMS 0.000424666 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 73 Maximum DWI gradient std dev = 0.023160082 at pt 72 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 8.49504 # 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 -2.714398 -1.113030 -0.067392 2 6 0 -1.513117 -1.403999 0.582238 3 6 0 -0.519756 -0.420033 0.686978 4 6 0 -0.737282 0.857191 0.129877 5 6 0 -1.952469 1.145284 -0.502272 6 6 0 -2.938509 0.161005 -0.601662 7 1 0 1.011137 -0.100403 2.179173 8 1 0 -3.478190 -1.883753 -0.164033 9 1 0 -1.341308 -2.398253 0.989790 10 6 0 0.810077 -0.708779 1.280708 11 6 0 0.367832 1.868188 0.176694 12 1 0 -2.124272 2.130978 -0.932551 13 1 0 -3.877361 0.381394 -1.106266 14 1 0 0.217206 2.710728 -0.528294 15 1 0 0.515271 2.269555 1.199732 16 1 0 0.929162 -1.762227 1.584372 17 8 0 1.637011 1.327300 -0.229156 18 16 0 2.039528 -0.290778 -0.029486 19 8 0 1.700027 -1.120466 -1.179193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396337 0.000000 3 C 2.421935 1.402114 0.000000 4 C 2.798154 2.433008 1.410312 0.000000 5 C 2.422733 2.805002 2.432529 1.399746 0.000000 6 C 1.399584 2.425408 2.801529 2.421823 1.396767 7 H 4.466774 3.259052 2.161583 2.858946 4.186268 8 H 1.089373 2.156061 3.408670 3.887381 3.408415 9 H 2.157500 1.088190 2.163330 3.420850 3.893125 10 C 3.795090 2.523573 1.484704 2.484148 3.774682 11 C 4.295040 3.796003 2.506822 1.498527 2.523367 12 H 3.408861 3.894119 3.421257 2.162182 1.089151 13 H 2.159872 3.410033 3.889925 3.408009 2.157208 14 H 4.840233 4.599813 3.438265 2.186284 2.675591 15 H 4.845435 4.241539 2.927128 2.169851 3.201647 16 H 4.052814 2.664080 2.169370 3.428402 4.594725 17 O 4.991607 4.247548 2.923033 2.446871 3.604455 18 S 4.824660 3.772897 2.660820 3.008971 4.268705 19 O 4.552286 3.675231 2.983394 3.400774 4.351158 6 7 8 9 10 6 C 0.000000 7 H 4.837467 0.000000 8 H 2.159586 5.368893 0.000000 9 H 3.410802 3.496962 2.482395 0.000000 10 C 4.283893 1.103533 4.675155 2.750893 0.000000 11 C 3.801605 2.880818 5.383776 4.667419 2.838166 12 H 2.157143 4.949008 4.306017 4.982205 4.644689 13 H 1.088411 5.909623 2.485564 4.307139 5.371982 14 H 4.057710 3.982859 5.907445 5.552949 3.913696 15 H 4.429402 2.611875 5.920942 5.027862 2.993984 16 H 4.841120 1.766965 4.743041 2.431685 1.102790 17 O 4.736496 2.868816 6.039900 4.923003 2.666295 18 S 5.031138 2.443768 5.744640 4.112229 1.844690 19 O 4.846827 3.576831 5.331706 3.948031 2.648134 11 12 13 14 15 11 C 0.000000 12 H 2.740450 0.000000 13 H 4.677414 2.482849 0.000000 14 H 1.108860 2.445824 4.746086 0.000000 15 H 1.108801 3.396030 5.308295 1.808190 0.000000 16 H 3.934026 5.551163 5.910778 4.997756 4.071182 17 O 1.438086 3.909977 5.663246 2.004795 2.046428 18 S 2.738287 4.900782 6.051516 3.546648 3.223297 19 O 3.541924 5.025732 5.776518 4.159384 4.307571 16 17 18 19 16 H 0.000000 17 O 3.651727 0.000000 18 S 2.450023 1.679305 0.000000 19 O 2.939963 2.626423 1.457899 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8979295 0.8233488 0.6840809 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6625508673 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000549 -0.000137 -0.000202 Rot= 1.000000 0.000220 -0.000069 0.000043 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758744161210E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.82D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.00D-08 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.29D-08 Max=2.78D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000639047 0.000191490 0.000763959 2 6 -0.000416260 0.000054150 0.000253675 3 6 -0.000115270 -0.000249479 -0.000407833 4 6 0.000072172 -0.000319324 -0.000656708 5 6 -0.000112070 -0.000265721 -0.000373408 6 6 -0.000425665 0.000094211 0.000412803 7 1 -0.000030173 -0.000062162 -0.000017992 8 1 -0.000057001 0.000057971 0.000124330 9 1 -0.000043033 0.000014992 0.000040580 10 6 -0.000137975 -0.000411825 -0.000377523 11 6 -0.000003129 -0.000116923 -0.000761745 12 1 0.000000862 -0.000037065 -0.000053773 13 1 -0.000038981 0.000021642 0.000069024 14 1 0.000045583 -0.000120209 -0.000093436 15 1 -0.000087065 0.000031227 -0.000170447 16 1 -0.000017551 -0.000037548 -0.000058566 17 8 0.000580118 0.000169902 0.001266304 18 16 0.000722989 -0.000040885 0.000535084 19 8 0.000701499 0.001025557 -0.000494327 ------------------------------------------------------------------- Cartesian Forces: Max 0.001266304 RMS 0.000380108 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 72 Maximum DWI gradient std dev = 0.026163982 at pt 71 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 8.76078 # 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 -2.723773 -1.110149 -0.056267 2 6 0 -1.519294 -1.403483 0.586236 3 6 0 -0.521048 -0.423299 0.681206 4 6 0 -0.736332 0.852514 0.120355 5 6 0 -1.953582 1.141960 -0.507653 6 6 0 -2.945041 0.162116 -0.595855 7 1 0 1.006238 -0.110746 2.177258 8 1 0 -3.492169 -1.877431 -0.143109 9 1 0 -1.349339 -2.396608 0.997334 10 6 0 0.808093 -0.715001 1.275124 11 6 0 0.366600 1.866199 0.165518 12 1 0 -2.123505 2.126142 -0.942201 13 1 0 -3.886075 0.384642 -1.095423 14 1 0 0.220265 2.699204 -0.551795 15 1 0 0.500132 2.280984 1.185332 16 1 0 0.925932 -1.769936 1.574357 17 8 0 1.644417 1.328522 -0.215765 18 16 0 2.043526 -0.290825 -0.026419 19 8 0 1.707863 -1.109621 -1.185061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396289 0.000000 3 C 2.422319 1.402240 0.000000 4 C 2.798780 2.433023 1.410177 0.000000 5 C 2.422590 2.804368 2.432196 1.399954 0.000000 6 C 1.399562 2.425117 2.801667 2.422396 1.396734 7 H 4.460989 3.252820 2.160663 2.862738 4.187906 8 H 1.089355 2.156109 3.409040 3.888014 3.408352 9 H 2.157340 1.088201 2.163319 3.420770 3.892500 10 C 3.795105 2.522956 1.484737 2.485125 3.775374 11 C 4.296305 3.797950 2.509114 1.498684 2.522087 12 H 3.408634 3.893513 3.420960 2.162268 1.089183 13 H 2.159906 3.409842 3.890063 3.408505 2.157205 14 H 4.839843 4.599263 3.438002 2.185664 2.674429 15 H 4.840963 4.244090 2.934297 2.168766 3.191283 16 H 4.051493 2.662667 2.169078 3.428482 4.594073 17 O 5.005361 4.256304 2.926204 2.451025 3.614637 18 S 4.837285 3.782465 2.663704 3.009382 4.273328 19 O 4.573135 3.693018 2.986976 3.395316 4.351399 6 7 8 9 10 6 C 0.000000 7 H 4.834999 0.000000 8 H 2.159648 5.361058 0.000000 9 H 3.410510 3.487998 2.482312 0.000000 10 C 4.284380 1.103736 4.674921 2.749451 0.000000 11 C 3.801388 2.892153 5.385175 4.669891 2.844071 12 H 2.156914 4.952775 4.305855 4.981606 4.645740 13 H 1.088407 5.906825 2.485767 4.306972 5.372516 14 H 4.056836 3.995160 5.907180 5.552545 3.916628 15 H 4.419440 2.638263 5.915711 5.033463 3.013110 16 H 4.840152 1.767159 4.741398 2.429512 1.102866 17 O 4.750589 2.864493 6.055405 4.930596 2.664240 18 S 5.041351 2.442250 5.759762 4.122369 1.843973 19 O 4.859423 3.577040 5.358687 3.970600 2.649116 11 12 13 14 15 11 C 0.000000 12 H 2.737742 0.000000 13 H 4.676561 2.482529 0.000000 14 H 1.108985 2.444193 4.744972 0.000000 15 H 1.109008 3.381397 5.294976 1.808548 0.000000 16 H 3.939436 5.550816 5.909766 4.999170 4.091772 17 O 1.437807 3.919329 5.679000 2.004967 2.044418 18 S 2.738919 4.903523 6.062936 3.541267 3.234905 19 O 3.532500 5.020809 5.790768 4.137767 4.309708 16 17 18 19 16 H 0.000000 17 O 3.649822 0.000000 18 S 2.449341 1.678519 0.000000 19 O 2.943096 2.624519 1.457926 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9041044 0.8201431 0.6818878 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5596628133 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000538 -0.000148 -0.000219 Rot= 1.000000 0.000222 -0.000068 0.000046 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760767258230E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.48D-03 Max=6.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.79D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.75D-05 Max=5.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.64D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.95D-08 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.27D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=6.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000565221 0.000184310 0.000684702 2 6 -0.000378223 0.000062098 0.000247103 3 6 -0.000111244 -0.000225653 -0.000350507 4 6 0.000061066 -0.000285210 -0.000568145 5 6 -0.000099861 -0.000239410 -0.000332226 6 6 -0.000363224 0.000089081 0.000354540 7 1 -0.000025717 -0.000060584 -0.000017583 8 1 -0.000047665 0.000055824 0.000110885 9 1 -0.000039363 0.000016018 0.000038787 10 6 -0.000120556 -0.000386867 -0.000350650 11 6 0.000004923 -0.000105574 -0.000684299 12 1 0.000001104 -0.000034335 -0.000047870 13 1 -0.000032409 0.000019698 0.000058219 14 1 0.000045087 -0.000116779 -0.000077444 15 1 -0.000075871 0.000023654 -0.000165695 16 1 -0.000015436 -0.000033981 -0.000056937 17 8 0.000458173 0.000152003 0.001139666 18 16 0.000633986 -0.000025508 0.000452804 19 8 0.000670449 0.000911216 -0.000435348 ------------------------------------------------------------------- Cartesian Forces: Max 0.001139666 RMS 0.000338648 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 72 Maximum DWI gradient std dev = 0.029693770 at pt 71 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 9.02653 # 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 -2.733045 -1.107087 -0.045122 2 6 0 -1.525583 -1.402804 0.590530 3 6 0 -0.522404 -0.426557 0.675648 4 6 0 -0.735456 0.847842 0.111105 5 6 0 -1.954647 1.138657 -0.512985 6 6 0 -2.951361 0.163301 -0.590268 7 1 0 1.001600 -0.121828 2.175347 8 1 0 -3.505956 -1.870838 -0.122245 9 1 0 -1.357593 -2.394724 1.005356 10 6 0 0.806154 -0.721520 1.269342 11 6 0 0.365347 1.864145 0.154240 12 1 0 -2.122638 2.121299 -0.951831 13 1 0 -3.894366 0.387918 -1.085156 14 1 0 0.223502 2.687229 -0.575512 15 1 0 0.485113 2.292611 1.170323 16 1 0 0.922738 -1.778070 1.563629 17 8 0 1.651303 1.329663 -0.202322 18 16 0 2.047463 -0.290799 -0.023464 19 8 0 1.716171 -1.098854 -1.190901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396233 0.000000 3 C 2.422718 1.402380 0.000000 4 C 2.799377 2.433013 1.410032 0.000000 5 C 2.422430 2.803723 2.431885 1.400174 0.000000 6 C 1.399547 2.424832 2.801840 2.422964 1.396686 7 H 4.455198 3.246413 2.159756 2.866831 4.189910 8 H 1.089337 2.156150 3.409423 3.888617 3.408269 9 H 2.157170 1.088213 2.163314 3.420668 3.891865 10 C 3.795050 2.522286 1.484770 2.486155 3.776105 11 C 4.297441 3.799858 2.511431 1.498834 2.520693 12 H 3.408400 3.892897 3.420673 2.162360 1.089216 13 H 2.159948 3.409653 3.890234 3.409000 2.157197 14 H 4.839350 4.598621 3.437650 2.185038 2.673259 15 H 4.836506 4.246781 2.941712 2.167738 3.180812 16 H 4.050068 2.661207 2.168763 3.428534 4.593361 17 O 5.018463 4.264691 2.929188 2.454996 3.624344 18 S 4.849747 3.792123 2.666722 3.009859 4.277833 19 O 4.594388 3.711448 2.991189 3.390475 4.352118 6 7 8 9 10 6 C 0.000000 7 H 4.832787 0.000000 8 H 2.159709 5.353133 0.000000 9 H 3.410221 3.478610 2.482218 0.000000 10 C 4.284854 1.103936 4.674584 2.747927 0.000000 11 C 3.801015 2.904098 5.386422 4.672354 2.850163 12 H 2.156679 4.956988 4.305687 4.980998 4.646832 13 H 1.088404 5.904337 2.485968 4.306803 5.373024 14 H 4.055882 4.007925 5.906800 5.552049 3.919507 15 H 4.409421 2.665773 5.910472 5.039235 3.032797 16 H 4.839095 1.767358 4.739632 2.427312 1.102948 17 O 4.763971 2.860464 6.070168 4.937915 2.662222 18 S 5.051308 2.440727 5.774664 4.132720 1.843289 19 O 4.872335 3.577265 5.385963 3.993852 2.650153 11 12 13 14 15 11 C 0.000000 12 H 2.734884 0.000000 13 H 4.675522 2.482218 0.000000 14 H 1.109109 2.442594 4.743775 0.000000 15 H 1.109212 3.366490 5.281560 1.808896 0.000000 16 H 3.944971 5.550399 5.908642 5.000375 4.112985 17 O 1.437529 3.928241 5.693919 2.005211 2.042406 18 S 2.739503 4.906101 6.073975 3.535568 3.246547 19 O 3.523279 5.016273 5.805153 4.115968 4.311951 16 17 18 19 16 H 0.000000 17 O 3.647930 0.000000 18 S 2.448641 1.677746 0.000000 19 O 2.945896 2.622822 1.457950 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9101655 0.8169717 0.6797218 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4561372750 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000527 -0.000158 -0.000237 Rot= 1.000000 0.000223 -0.000067 0.000048 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762569919166E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=6.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.76D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.71D-05 Max=5.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.61D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.01D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.25D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000494955 0.000174179 0.000607548 2 6 -0.000338215 0.000066340 0.000233001 3 6 -0.000105287 -0.000203039 -0.000300164 4 6 0.000051770 -0.000252557 -0.000488706 5 6 -0.000090045 -0.000214058 -0.000291119 6 6 -0.000308397 0.000083804 0.000305092 7 1 -0.000021960 -0.000058300 -0.000017288 8 1 -0.000038962 0.000053138 0.000097888 9 1 -0.000035274 0.000016474 0.000035973 10 6 -0.000104657 -0.000358646 -0.000321366 11 6 0.000014047 -0.000094248 -0.000614321 12 1 0.000001003 -0.000031535 -0.000041918 13 1 -0.000026745 0.000017881 0.000049264 14 1 0.000044728 -0.000113860 -0.000062293 15 1 -0.000065289 0.000016350 -0.000161620 16 1 -0.000013527 -0.000029889 -0.000054481 17 8 0.000352640 0.000135794 0.001018352 18 16 0.000552119 -0.000015863 0.000384259 19 8 0.000627006 0.000808037 -0.000378100 ------------------------------------------------------------------- Cartesian Forces: Max 0.001018352 RMS 0.000300021 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 39 Maximum DWI gradient std dev = 0.034022445 at pt 95 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 9.29229 # 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 -2.742181 -1.103869 -0.034006 2 6 0 -1.531924 -1.401984 0.595036 3 6 0 -0.523807 -0.429802 0.670281 4 6 0 -0.734648 0.843181 0.102113 5 6 0 -1.955690 1.135391 -0.518216 6 6 0 -2.957494 0.164562 -0.584847 7 1 0 0.997189 -0.133587 2.173453 8 1 0 -3.519498 -1.864025 -0.101529 9 1 0 -1.365968 -2.392645 1.013707 10 6 0 0.804258 -0.728301 1.263394 11 6 0 0.364095 1.862027 0.142791 12 1 0 -2.121728 2.116477 -0.961346 13 1 0 -3.902297 0.391233 -1.075341 14 1 0 0.226950 2.674735 -0.599567 15 1 0 0.470221 2.304508 1.154595 16 1 0 0.919576 -1.786574 1.552264 17 8 0 1.657704 1.330716 -0.188833 18 16 0 2.051337 -0.290718 -0.020587 19 8 0 1.724850 -1.088137 -1.196689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396169 0.000000 3 C 2.423133 1.402534 0.000000 4 C 2.799950 2.432979 1.409877 0.000000 5 C 2.422254 2.803066 2.431592 1.400406 0.000000 6 C 1.399537 2.424550 2.802043 2.423526 1.396624 7 H 4.449406 3.239852 2.158865 2.871199 4.192241 8 H 1.089319 2.156185 3.409817 3.889193 3.408169 9 H 2.156991 1.088226 2.163315 3.420547 3.891221 10 C 3.794934 2.521566 1.484803 2.487239 3.776876 11 C 4.298459 3.801734 2.513780 1.498979 2.519192 12 H 3.408160 3.892270 3.420394 2.162457 1.089249 13 H 2.159995 3.409466 3.890436 3.409495 2.157184 14 H 4.838745 4.597864 3.437194 2.184403 2.672099 15 H 4.832114 4.249679 2.949423 2.166772 3.170200 16 H 4.048556 2.659708 2.168428 3.428558 4.592595 17 O 5.030921 4.272684 2.931976 2.458798 3.633629 18 S 4.862017 3.801797 2.669833 3.010398 4.282252 19 O 4.615891 3.730329 2.995903 3.386149 4.353249 6 7 8 9 10 6 C 0.000000 7 H 4.830800 0.000000 8 H 2.159771 5.345130 0.000000 9 H 3.409933 3.468842 2.482113 0.000000 10 C 4.285321 1.104135 4.674157 2.746318 0.000000 11 C 3.800499 2.916654 5.387526 4.674809 2.856448 12 H 2.156438 4.961592 4.305513 4.980381 4.647970 13 H 1.088402 5.902124 2.486168 4.306631 5.373518 14 H 4.054857 4.021142 5.906289 5.551431 3.922316 15 H 4.399347 2.694452 5.905282 5.045263 3.053088 16 H 4.837959 1.767559 4.737764 2.425093 1.103035 17 O 4.776692 2.856722 6.084193 4.944907 2.660241 18 S 5.061033 2.439207 5.789305 4.143167 1.842632 19 O 4.885483 3.577502 5.413369 4.017555 2.651223 11 12 13 14 15 11 C 0.000000 12 H 2.731882 0.000000 13 H 4.674311 2.481912 0.000000 14 H 1.109234 2.441070 4.742513 0.000000 15 H 1.109414 3.351233 5.268031 1.809236 0.000000 16 H 3.950628 5.549917 5.907421 5.001339 4.134853 17 O 1.437251 3.936788 5.708077 2.005530 2.040388 18 S 2.740035 4.908573 6.084680 3.529521 3.258247 19 O 3.514161 5.012095 5.819626 4.093833 4.314240 16 17 18 19 16 H 0.000000 17 O 3.646059 0.000000 18 S 2.447923 1.676992 0.000000 19 O 2.948394 2.621284 1.457974 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9161314 0.8138465 0.6775866 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3527832759 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000515 -0.000167 -0.000256 Rot= 1.000000 0.000224 -0.000066 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.764166039838E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=6.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.73D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.66D-05 Max=5.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.57D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.76D-07 Max=3.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.06D-08 Max=1.27D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.23D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.46D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000428466 0.000161488 0.000533259 2 6 -0.000297330 0.000067533 0.000213261 3 6 -0.000097786 -0.000181385 -0.000256106 4 6 0.000043999 -0.000221141 -0.000417699 5 6 -0.000082264 -0.000189684 -0.000250729 6 6 -0.000260327 0.000078424 0.000263158 7 1 -0.000018778 -0.000055383 -0.000017110 8 1 -0.000030931 0.000049946 0.000085452 9 1 -0.000030929 0.000016415 0.000032434 10 6 -0.000090147 -0.000327876 -0.000290676 11 6 0.000024021 -0.000082623 -0.000551183 12 1 0.000000618 -0.000028659 -0.000036034 13 1 -0.000021852 0.000016176 0.000041881 14 1 0.000044620 -0.000111756 -0.000047688 15 1 -0.000055356 0.000009174 -0.000158612 16 1 -0.000011801 -0.000025424 -0.000051346 17 8 0.000261495 0.000121815 0.000904919 18 16 0.000476774 -0.000010763 0.000326015 19 8 0.000574439 0.000713723 -0.000323196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000904919 RMS 0.000264092 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000073 at pt 39 Maximum DWI gradient std dev = 0.039480352 at pt 72 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 9.55804 # 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 -2.751145 -1.100530 -0.022965 2 6 0 -1.538255 -1.401051 0.599671 3 6 0 -0.525233 -0.433024 0.665076 4 6 0 -0.733901 0.838545 0.093363 5 6 0 -1.956740 1.132180 -0.523291 6 6 0 -2.963463 0.165899 -0.579536 7 1 0 0.992976 -0.145948 2.171582 8 1 0 -3.532734 -1.857049 -0.081051 9 1 0 -1.374356 -2.390415 1.022236 10 6 0 0.802406 -0.735306 1.257313 11 6 0 0.362861 1.859846 0.131088 12 1 0 -2.120840 2.111711 -0.970643 13 1 0 -3.909932 0.394597 -1.065854 14 1 0 0.230655 2.661631 -0.624120 15 1 0 0.455447 2.316779 1.138005 16 1 0 0.916441 -1.795389 1.540347 17 8 0 1.663658 1.331674 -0.175272 18 16 0 2.055147 -0.290600 -0.017762 19 8 0 1.733793 -1.077450 -1.202398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396098 0.000000 3 C 2.423561 1.402700 0.000000 4 C 2.800503 2.432925 1.409712 0.000000 5 C 2.422065 2.802398 2.431315 1.400649 0.000000 6 C 1.399533 2.424269 2.802273 2.424085 1.396550 7 H 4.443614 3.233160 2.157993 2.875818 4.194851 8 H 1.089301 2.156215 3.410222 3.889744 3.408052 9 H 2.156802 1.088240 2.163320 3.420405 3.890566 10 C 3.794763 2.520794 1.484838 2.488378 3.777690 11 C 4.299371 3.803585 2.516169 1.499122 2.517590 12 H 3.407913 3.891630 3.420120 2.162559 1.089281 13 H 2.160049 3.409278 3.890664 3.409993 2.157166 14 H 4.838013 4.596966 3.436610 2.183757 2.670970 15 H 4.827844 4.252870 2.957501 2.165872 3.159402 16 H 4.046969 2.658178 2.168078 3.428557 4.591779 17 O 5.042747 4.280254 2.934551 2.462444 3.642553 18 S 4.874059 3.811412 2.672996 3.010997 4.286618 19 O 4.637484 3.749463 3.000990 3.382240 4.354732 6 7 8 9 10 6 C 0.000000 7 H 4.829007 0.000000 8 H 2.159832 5.337066 0.000000 9 H 3.409645 3.458742 2.481999 0.000000 10 C 4.285785 1.104332 4.673646 2.744621 0.000000 11 C 3.799852 2.929824 5.388503 4.677263 2.862934 12 H 2.156191 4.966534 4.305330 4.979754 4.649157 13 H 1.088399 5.900144 2.486367 4.306456 5.374004 14 H 4.053770 4.034797 5.905632 5.550651 3.925031 15 H 4.389211 2.724379 5.900213 5.051659 3.074058 16 H 4.836756 1.767760 4.735810 2.422859 1.103127 17 O 4.788810 2.853228 6.097485 4.951516 2.658282 18 S 5.070544 2.437696 5.803634 4.153590 1.841993 19 O 4.898784 3.577744 5.440726 4.041468 2.652305 11 12 13 14 15 11 C 0.000000 12 H 2.728740 0.000000 13 H 4.672943 2.481612 0.000000 14 H 1.109360 2.439676 4.741206 0.000000 15 H 1.109614 3.335522 5.254361 1.809570 0.000000 16 H 3.956413 5.549377 5.906116 5.002025 4.157442 17 O 1.436974 3.945060 5.721552 2.005928 2.038358 18 S 2.740511 4.911002 6.095093 3.523082 3.270055 19 O 3.505046 5.008259 5.834141 4.071187 4.316532 16 17 18 19 16 H 0.000000 17 O 3.644202 0.000000 18 S 2.447191 1.676259 0.000000 19 O 2.950618 2.619883 1.458000 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9220174 0.8107803 0.6754858 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2503864672 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000502 -0.000175 -0.000278 Rot= 1.000000 0.000226 -0.000066 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765569329973E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.54D-03 Max=6.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.71D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.62D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.54D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.08D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.21D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.41D-09 Max=6.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000366114 0.000146787 0.000462578 2 6 -0.000256665 0.000066270 0.000189750 3 6 -0.000089153 -0.000160696 -0.000217611 4 6 0.000037569 -0.000190885 -0.000354468 5 6 -0.000075944 -0.000166384 -0.000211750 6 6 -0.000218230 0.000072975 0.000227502 7 1 -0.000016074 -0.000051944 -0.000017025 8 1 -0.000023635 0.000046308 0.000073692 9 1 -0.000026500 0.000015899 0.000028453 10 6 -0.000076939 -0.000295452 -0.000259411 11 6 0.000034783 -0.000070613 -0.000494219 12 1 0.000000038 -0.000025721 -0.000030341 13 1 -0.000017607 0.000014575 0.000035804 14 1 0.000044859 -0.000110751 -0.000033265 15 1 -0.000046039 0.000001908 -0.000157025 16 1 -0.000010230 -0.000020756 -0.000047686 17 8 0.000182568 0.000110408 0.000800574 18 16 0.000407624 -0.000009045 0.000275797 19 8 0.000515691 0.000627116 -0.000271349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000800574 RMS 0.000230845 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 = 0.000000058 at pt 43 Maximum DWI gradient std dev = 0.046648978 at pt 95 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 9.82380 # 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 -2.759895 -1.097105 -0.012051 2 6 0 -1.544513 -1.400030 0.604349 3 6 0 -0.526660 -0.436213 0.660010 4 6 0 -0.733208 0.833949 0.084840 5 6 0 -1.957826 1.129046 -0.528152 6 6 0 -2.969288 0.167313 -0.574278 7 1 0 0.988938 -0.158826 2.169737 8 1 0 -3.545598 -1.849978 -0.060911 9 1 0 -1.382650 -2.388081 1.030793 10 6 0 0.800603 -0.742493 1.251130 11 6 0 0.361669 1.857605 0.119037 12 1 0 -2.120041 2.107042 -0.979610 13 1 0 -3.917326 0.398019 -1.056571 14 1 0 0.234673 2.647799 -0.649357 15 1 0 0.440778 2.329551 1.120383 16 1 0 0.913330 -1.804451 1.527965 17 8 0 1.669203 1.332536 -0.161599 18 16 0 2.058886 -0.290462 -0.014971 19 8 0 1.742888 -1.066783 -1.208003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396019 0.000000 3 C 2.424002 1.402878 0.000000 4 C 2.801039 2.432852 1.409537 0.000000 5 C 2.421864 2.801716 2.431050 1.400904 0.000000 6 C 1.399534 2.423986 2.802524 2.424643 1.396464 7 H 4.437829 3.226360 2.157141 2.880657 4.197695 8 H 1.089281 2.156239 3.410638 3.890276 3.407920 9 H 2.156606 1.088255 2.163328 3.420246 3.889900 10 C 3.794538 2.519969 1.484875 2.489574 3.778549 11 C 4.300193 3.805423 2.518607 1.499265 2.515891 12 H 3.407659 3.890978 3.419848 2.162666 1.089313 13 H 2.160107 3.409088 3.890914 3.410493 2.157143 14 H 4.837138 4.595890 3.435870 2.183092 2.669898 15 H 4.823762 4.256459 2.966029 2.165044 3.148361 16 H 4.045315 2.656617 2.167716 3.428535 4.590921 17 O 5.053952 4.287372 2.936890 2.465948 3.651179 18 S 4.885830 3.820887 2.676170 3.011652 4.290959 19 O 4.659000 3.768644 3.006316 3.378650 4.356506 6 7 8 9 10 6 C 0.000000 7 H 4.827374 0.000000 8 H 2.159894 5.328959 0.000000 9 H 3.409357 3.448363 2.481878 0.000000 10 C 4.286249 1.104526 4.673054 2.742827 0.000000 11 C 3.799085 2.943609 5.389368 4.679722 2.869636 12 H 2.155936 4.971750 4.305140 4.979116 4.650399 13 H 1.088397 5.898353 2.486566 4.306278 5.374486 14 H 4.052631 4.048871 5.904805 5.549660 3.927621 15 H 4.379006 2.755657 5.895346 5.058554 3.095807 16 H 4.835494 1.767957 4.733776 2.420605 1.103223 17 O 4.800379 2.849921 6.110047 4.957680 2.656316 18 S 5.079854 2.436199 5.817597 4.163868 1.841363 19 O 4.912149 3.577982 5.467842 4.065344 2.653375 11 12 13 14 15 11 C 0.000000 12 H 2.725459 0.000000 13 H 4.671428 2.481313 0.000000 14 H 1.109488 2.438476 4.739877 0.000000 15 H 1.109813 3.319228 5.240516 1.809901 0.000000 16 H 3.962331 5.548788 5.904739 5.002384 4.180837 17 O 1.436697 3.953147 5.734422 2.006415 2.036307 18 S 2.740930 4.913449 6.105247 3.516188 3.282037 19 O 3.495833 5.004753 5.848641 4.047829 4.318791 16 17 18 19 16 H 0.000000 17 O 3.642343 0.000000 18 S 2.446449 1.675553 0.000000 19 O 2.952599 2.618610 1.458031 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9278351 0.8077869 0.6734239 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1497644226 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000489 -0.000182 -0.000303 Rot= 1.000000 0.000229 -0.000066 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.766793759815E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.68D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.57D-05 Max=5.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=3.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.19D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.36D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000308308 0.000130651 0.000396338 2 6 -0.000217431 0.000063082 0.000164229 3 6 -0.000079750 -0.000140983 -0.000184006 4 6 0.000032427 -0.000161916 -0.000298374 5 6 -0.000070572 -0.000144360 -0.000174948 6 6 -0.000181382 0.000067608 0.000196949 7 1 -0.000013769 -0.000048120 -0.000016989 8 1 -0.000017150 0.000042310 0.000062725 9 1 -0.000022156 0.000014995 0.000024297 10 6 -0.000064985 -0.000262377 -0.000228315 11 6 0.000046298 -0.000058284 -0.000442738 12 1 -0.000000636 -0.000022754 -0.000024972 13 1 -0.000013906 0.000013077 0.000030787 14 1 0.000045523 -0.000111102 -0.000018593 15 1 -0.000037258 -0.000005734 -0.000157171 16 1 -0.000008797 -0.000016068 -0.000043661 17 8 0.000113746 0.000101830 0.000705634 18 16 0.000344591 -0.000009664 0.000232178 19 8 0.000453516 0.000547808 -0.000223369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000705634 RMS 0.000200377 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000075 at pt 47 Maximum DWI gradient std dev = 0.056212149 at pt 95 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 10.08956 # 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 -2.768390 -1.093635 -0.001319 2 6 0 -1.550634 -1.398950 0.608989 3 6 0 -0.528064 -0.439353 0.655063 4 6 0 -0.732561 0.829410 0.076535 5 6 0 -1.958974 1.126012 -0.532740 6 6 0 -2.974982 0.168802 -0.569023 7 1 0 0.985055 -0.172131 2.167922 8 1 0 -3.558020 -1.842889 -0.041215 9 1 0 -1.390744 -2.385692 1.039233 10 6 0 0.798850 -0.749820 1.244882 11 6 0 0.360541 1.855307 0.106538 12 1 0 -2.119393 2.102513 -0.988134 13 1 0 -3.924523 0.401505 -1.047380 14 1 0 0.239072 2.633099 -0.675475 15 1 0 0.426203 2.342961 1.101529 16 1 0 0.910240 -1.813693 1.515219 17 8 0 1.674371 1.333298 -0.147760 18 16 0 2.062547 -0.290324 -0.012195 19 8 0 1.752015 -1.056122 -1.213481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395931 0.000000 3 C 2.424455 1.403067 0.000000 4 C 2.801564 2.432764 1.409353 0.000000 5 C 2.421651 2.801021 2.430791 1.401170 0.000000 6 C 1.399540 2.423701 2.802793 2.425201 1.396367 7 H 4.432056 3.219484 2.156312 2.885687 4.200721 8 H 1.089261 2.156258 3.411063 3.890792 3.407773 9 H 2.156402 1.088271 2.163340 3.420070 3.889222 10 C 3.794262 2.519087 1.484916 2.490828 3.779455 11 C 4.300941 3.807261 2.521104 1.499412 2.514099 12 H 3.407398 3.890313 3.419577 2.162779 1.089345 13 H 2.160169 3.408893 3.891181 3.410998 2.157115 14 H 4.836099 4.594596 3.434937 2.182403 2.668912 15 H 4.819947 4.260561 2.975102 2.164297 3.137016 16 H 4.043598 2.655026 2.167348 3.428499 4.590032 17 O 5.064541 4.294008 2.938969 2.469319 3.659559 18 S 4.897283 3.830143 2.679311 3.012360 4.295301 19 O 4.680257 3.787666 3.011747 3.375277 4.358504 6 7 8 9 10 6 C 0.000000 7 H 4.825868 0.000000 8 H 2.159957 5.320832 0.000000 9 H 3.409067 3.437763 2.481751 0.000000 10 C 4.286715 1.104718 4.672383 2.740929 0.000000 11 C 3.798210 2.958011 5.390139 4.682200 2.876566 12 H 2.155673 4.977177 4.304939 4.978467 4.651699 13 H 1.088395 5.896709 2.486764 4.306095 5.374966 14 H 4.051449 4.063337 5.903784 5.548404 3.930046 15 H 4.368727 2.788404 5.890776 5.066098 3.118447 16 H 4.834181 1.768148 4.731668 2.418321 1.103320 17 O 4.811445 2.846728 6.121882 4.963343 2.654312 18 S 5.088964 2.434722 5.831130 4.173882 1.840736 19 O 4.925471 3.578206 5.494514 4.088938 2.654410 11 12 13 14 15 11 C 0.000000 12 H 2.722037 0.000000 13 H 4.669779 2.481014 0.000000 14 H 1.109621 2.437547 4.738549 0.000000 15 H 1.110011 3.302206 5.226459 1.810232 0.000000 16 H 3.968390 5.548164 5.903300 5.002356 4.205141 17 O 1.436423 3.961132 5.746753 2.006999 2.034224 18 S 2.741288 4.915969 6.115165 3.508761 3.294267 19 O 3.486412 5.001556 5.863050 4.023530 4.320974 16 17 18 19 16 H 0.000000 17 O 3.640460 0.000000 18 S 2.445702 1.674876 0.000000 19 O 2.954370 2.617464 1.458068 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9335921 0.8048815 0.6714073 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0518038948 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000475 -0.000188 -0.000331 Rot= 1.000000 0.000234 -0.000065 0.000052 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767853955072E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.51D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.58D-03 Max=6.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.65D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=5.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.47D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.16D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.30D-09 Max=6.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000255628 0.000113857 0.000335317 2 6 -0.000180644 0.000058529 0.000138419 3 6 -0.000070015 -0.000122492 -0.000154684 4 6 0.000028480 -0.000134324 -0.000248985 5 6 -0.000065497 -0.000123824 -0.000141059 6 6 -0.000149258 0.000062291 0.000170501 7 1 -0.000011804 -0.000044064 -0.000016954 8 1 -0.000011558 0.000038057 0.000052675 9 1 -0.000018063 0.000013787 0.000020212 10 6 -0.000054267 -0.000229684 -0.000198126 11 6 0.000058523 -0.000045787 -0.000396058 12 1 -0.000001302 -0.000019809 -0.000020055 13 1 -0.000010666 0.000011675 0.000026608 14 1 0.000046648 -0.000113014 -0.000003224 15 1 -0.000028913 -0.000014082 -0.000159290 16 1 -0.000007484 -0.000011538 -0.000039439 17 8 0.000053122 0.000096207 0.000619942 18 16 0.000287706 -0.000011708 0.000194141 19 8 0.000390618 0.000475923 -0.000179940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000619942 RMS 0.000172887 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 63 Maximum DWI gradient std dev = 0.069176780 at pt 95 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 10.35532 # 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 -2.776581 -1.090162 0.009174 2 6 0 -1.556557 -1.397839 0.613517 3 6 0 -0.529423 -0.442432 0.650221 4 6 0 -0.731953 0.824947 0.068447 5 6 0 -1.960202 1.123102 -0.536997 6 6 0 -2.980550 0.170362 -0.563730 7 1 0 0.981312 -0.185764 2.166143 8 1 0 -3.569929 -1.835861 -0.022074 9 1 0 -1.398543 -2.383297 1.047426 10 6 0 0.797154 -0.757242 1.238609 11 6 0 0.359507 1.852948 0.093492 12 1 0 -2.118948 2.098171 -0.996105 13 1 0 -3.931554 0.405059 -1.038187 14 1 0 0.243931 2.617372 -0.702662 15 1 0 0.411723 2.357142 1.081230 16 1 0 0.907174 -1.823048 1.502213 17 8 0 1.679190 1.333960 -0.133700 18 16 0 2.066120 -0.290203 -0.009421 19 8 0 1.761046 -1.045453 -1.218814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395835 0.000000 3 C 2.424916 1.403266 0.000000 4 C 2.802082 2.432664 1.409159 0.000000 5 C 2.421429 2.800313 2.430538 1.401448 0.000000 6 C 1.399551 2.423411 2.803073 2.425762 1.396259 7 H 4.426310 3.212562 2.155509 2.890873 4.203879 8 H 1.089240 2.156271 3.411496 3.891298 3.407613 9 H 2.156190 1.088289 2.163354 3.419879 3.888533 10 C 3.793934 2.518146 1.484962 2.492142 3.780408 11 C 4.301634 3.809113 2.523670 1.499565 2.512218 12 H 3.407131 3.889634 3.419305 2.162898 1.089376 13 H 2.160235 3.408691 3.891460 3.411509 2.157082 14 H 4.834874 4.593038 3.433768 2.181683 2.668049 15 H 4.816482 4.265298 2.984818 2.163642 3.125306 16 H 4.041824 2.653404 2.166980 3.428455 4.589120 17 O 5.074513 4.300130 2.940761 2.472563 3.667736 18 S 4.908364 3.839101 2.682377 3.013110 4.299656 19 O 4.701065 3.806324 3.017147 3.372014 4.360642 6 7 8 9 10 6 C 0.000000 7 H 4.824457 0.000000 8 H 2.160021 5.312712 0.000000 9 H 3.408775 3.427009 2.481619 0.000000 10 C 4.287182 1.104908 4.671633 2.738921 0.000000 11 C 3.797238 2.973024 5.390837 4.684709 2.883734 12 H 2.155401 4.982749 4.304729 4.977807 4.653062 13 H 1.088393 5.895172 2.486962 4.305909 5.375446 14 H 4.050239 4.078155 5.902542 5.546820 3.932253 15 H 4.358373 2.822736 5.886604 5.074443 3.142088 16 H 4.832826 1.768333 4.729489 2.415996 1.103419 17 O 4.822040 2.843567 6.132983 4.968450 2.652234 18 S 5.097868 2.433269 5.844165 4.183522 1.840103 19 O 4.938631 3.578406 5.520527 4.112015 2.655387 11 12 13 14 15 11 C 0.000000 12 H 2.718473 0.000000 13 H 4.668006 2.480713 0.000000 14 H 1.109758 2.436980 4.737253 0.000000 15 H 1.110210 3.284309 5.212159 1.810565 0.000000 16 H 3.974592 5.547520 5.901812 5.001870 4.230448 17 O 1.436151 3.969083 5.758594 2.007694 2.032100 18 S 2.741572 4.918605 6.124854 3.500707 3.306810 19 O 3.476663 4.998633 5.877270 3.998042 4.323023 16 17 18 19 16 H 0.000000 17 O 3.638533 0.000000 18 S 2.444956 1.674236 0.000000 19 O 2.955967 2.616444 1.458116 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9392912 0.8020808 0.6694448 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9574829327 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000459 -0.000194 -0.000363 Rot= 1.000000 0.000240 -0.000065 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.768765489266E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.62D-04 Max=7.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.47D-05 Max=5.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.43D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.07D-08 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=2.14D-08 Max=2.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=6.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000208615 0.000097178 0.000280333 2 6 -0.000147321 0.000053138 0.000113856 3 6 -0.000060345 -0.000105415 -0.000129194 4 6 0.000025717 -0.000108304 -0.000205954 5 6 -0.000060308 -0.000105077 -0.000110834 6 6 -0.000121447 0.000057116 0.000147353 7 1 -0.000010130 -0.000039943 -0.000016879 8 1 -0.000006934 0.000033679 0.000043664 9 1 -0.000014363 0.000012379 0.000016407 10 6 -0.000044794 -0.000198430 -0.000169582 11 6 0.000071290 -0.000033334 -0.000353536 12 1 -0.000001864 -0.000016956 -0.000015707 13 1 -0.000007825 0.000010362 0.000023088 14 1 0.000048231 -0.000116609 0.000013253 15 1 -0.000020901 -0.000023448 -0.000163527 16 1 -0.000006289 -0.000007339 -0.000035192 17 8 -0.000000882 0.000093573 0.000543116 18 16 0.000237169 -0.000014342 0.000161022 19 8 0.000329611 0.000411773 -0.000141687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543116 RMS 0.000148666 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 78 Maximum DWI gradient std dev = 0.086784234 at pt 95 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 10.62107 # 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 -2.784425 -1.086730 0.019370 2 6 0 -1.562230 -1.396722 0.617873 3 6 0 -0.530714 -0.445433 0.645485 4 6 0 -0.731371 0.820577 0.060579 5 6 0 -1.961519 1.120340 -0.540872 6 6 0 -2.985985 0.171989 -0.558372 7 1 0 0.977703 -0.199624 2.164410 8 1 0 -3.581256 -1.828974 -0.003599 9 1 0 -1.405962 -2.380940 1.055264 10 6 0 0.795523 -0.764714 1.232358 11 6 0 0.358601 1.850517 0.079816 12 1 0 -2.118741 2.094059 -1.003431 13 1 0 -3.938429 0.408677 -1.028932 14 1 0 0.249329 2.600455 -0.731068 15 1 0 0.397357 2.372197 1.059282 16 1 0 0.904137 -1.832449 1.489062 17 8 0 1.683676 1.334522 -0.119371 18 16 0 2.069591 -0.290116 -0.006642 19 8 0 1.769849 -1.034760 -1.223990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395729 0.000000 3 C 2.425385 1.403474 0.000000 4 C 2.802597 2.432554 1.408957 0.000000 5 C 2.421199 2.799594 2.430286 1.401736 0.000000 6 C 1.399567 2.423115 2.803362 2.426324 1.396140 7 H 4.420605 3.205632 2.154733 2.896179 4.207123 8 H 1.089217 2.156279 3.411935 3.891797 3.407442 9 H 2.155971 1.088308 2.163369 3.419676 3.887834 10 C 3.793554 2.517146 1.485013 2.493516 3.781409 11 C 4.302288 3.810992 2.526311 1.499728 2.510253 12 H 3.406857 3.888944 3.419031 2.163022 1.089407 13 H 2.160303 3.408483 3.891747 3.412025 2.157044 14 H 4.833441 4.591167 3.432317 2.180927 2.667352 15 H 4.813452 4.270781 2.995260 2.163090 3.113187 16 H 4.039997 2.651753 2.166618 3.428411 4.588200 17 O 5.083860 4.305709 2.942239 2.475677 3.675730 18 S 4.919018 3.847690 2.685326 3.013892 4.304025 19 O 4.721235 3.824425 3.022389 3.368753 4.362823 6 7 8 9 10 6 C 0.000000 7 H 4.823117 0.000000 8 H 2.160086 5.304635 0.000000 9 H 3.408481 3.416167 2.481484 0.000000 10 C 4.287648 1.105095 4.670806 2.736802 0.000000 11 C 3.796182 2.988628 5.391483 4.687260 2.891139 12 H 2.155120 4.988403 4.304509 4.977137 4.654489 13 H 1.088392 5.893709 2.487159 4.305720 5.375925 14 H 4.049016 4.093258 5.901054 5.544841 3.934175 15 H 4.347956 2.858736 5.882934 5.083727 3.166812 16 H 4.831439 1.768508 4.727240 2.413624 1.103518 17 O 4.832178 2.840362 6.143340 4.972955 2.650053 18 S 5.106544 2.431845 5.856634 4.192691 1.839460 19 O 4.951490 3.578575 5.545671 4.134365 2.656291 11 12 13 14 15 11 C 0.000000 12 H 2.714767 0.000000 13 H 4.666121 2.480408 0.000000 14 H 1.109901 2.436878 4.736024 0.000000 15 H 1.110407 3.265408 5.197603 1.810902 0.000000 16 H 3.980932 5.546870 5.900286 5.000839 4.256827 17 O 1.435880 3.977038 5.769970 2.008510 2.029928 18 S 2.741764 4.921382 6.134304 3.491926 3.319709 19 O 3.466462 4.995927 5.891180 3.971114 4.324861 16 17 18 19 16 H 0.000000 17 O 3.636542 0.000000 18 S 2.444218 1.673644 0.000000 19 O 2.957434 2.615551 1.458176 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9449303 0.7994021 0.6675475 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8678504486 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000441 -0.000199 -0.000398 Rot= 1.000000 0.000247 -0.000065 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769545013194E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.61D-03 Max=6.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.59D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=5.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.38D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.05D-08 Max=1.18D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.12D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=6.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000167813 0.000081412 0.000232127 2 6 -0.000118263 0.000047429 0.000091789 3 6 -0.000051102 -0.000089971 -0.000107220 4 6 0.000024069 -0.000084130 -0.000169072 5 6 -0.000054727 -0.000088369 -0.000084862 6 6 -0.000097679 0.000052109 0.000126941 7 1 -0.000008709 -0.000035918 -0.000016728 8 1 -0.000003315 0.000029343 0.000035804 9 1 -0.000011171 0.000010882 0.000013056 10 6 -0.000036610 -0.000169615 -0.000143424 11 6 0.000084341 -0.000021134 -0.000314794 12 1 -0.000002258 -0.000014285 -0.000012006 13 1 -0.000005369 0.000009139 0.000020081 14 1 0.000050201 -0.000121827 0.000031102 15 1 -0.000013138 -0.000034080 -0.000169821 16 1 -0.000005211 -0.000003627 -0.000031106 17 8 -0.000049499 0.000093881 0.000474756 18 16 0.000193314 -0.000016919 0.000132490 19 8 0.000272939 0.000355682 -0.000109114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474756 RMS 0.000128067 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000085 at pt 15 Maximum DWI gradient std dev = 0.110364741 at pt 142 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 10.88682 # 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 -2.791881 -1.083376 0.029222 2 6 0 -1.567610 -1.395622 0.622016 3 6 0 -0.531920 -0.448345 0.640860 4 6 0 -0.730806 0.816318 0.052943 5 6 0 -1.962920 1.117743 -0.544333 6 6 0 -2.991271 0.173673 -0.552942 7 1 0 0.974226 -0.213615 2.162731 8 1 0 -3.591949 -1.822298 0.014114 9 1 0 -1.412944 -2.378657 1.062676 10 6 0 0.793964 -0.772193 1.226172 11 6 0 0.357860 1.847996 0.065458 12 1 0 -2.118782 2.090210 -1.010046 13 1 0 -3.945140 0.412350 -1.019590 14 1 0 0.255346 2.582201 -0.760765 15 1 0 0.383149 2.388172 1.035513 16 1 0 0.901140 -1.841832 1.475872 17 8 0 1.687832 1.334986 -0.104746 18 16 0 2.072946 -0.290073 -0.003852 19 8 0 1.778303 -1.024021 -1.229006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395616 0.000000 3 C 2.425858 1.403688 0.000000 4 C 2.803110 2.432440 1.408749 0.000000 5 C 2.420964 2.798865 2.430036 1.402035 0.000000 6 C 1.399587 2.422814 2.803654 2.426889 1.396012 7 H 4.414964 3.198729 2.153989 2.901569 4.210408 8 H 1.089193 2.156281 3.412379 3.892292 3.407263 9 H 2.155747 1.088328 2.163385 3.419464 3.887128 10 C 3.793126 2.516087 1.485071 2.494945 3.782453 11 C 4.302920 3.812906 2.529027 1.499904 2.508213 12 H 3.406580 3.888244 3.418754 2.163152 1.089437 13 H 2.160372 3.408267 3.892038 3.412545 2.156999 14 H 4.831783 4.588936 3.430532 2.180129 2.666868 15 H 4.810933 4.277094 3.006481 2.162652 3.100636 16 H 4.038125 2.650075 2.166267 3.428372 4.587282 17 O 5.092568 4.310720 2.943382 2.478648 3.683534 18 S 4.929195 3.855852 2.688128 3.014689 4.308397 19 O 4.740595 3.841810 3.027364 3.365393 4.364938 6 7 8 9 10 6 C 0.000000 7 H 4.821830 0.000000 8 H 2.160154 5.296637 0.000000 9 H 3.408185 3.405306 2.481346 0.000000 10 C 4.288113 1.105281 4.669907 2.734575 0.000000 11 C 3.795057 3.004780 5.392094 4.689860 2.898764 12 H 2.154830 4.994079 4.304281 4.976459 4.655975 13 H 1.088390 5.892297 2.487355 4.305527 5.376401 14 H 4.047805 4.108553 5.899299 5.542404 3.935732 15 H 4.337500 2.896427 5.879856 5.094049 3.192651 16 H 4.830032 1.768674 4.724930 2.411203 1.103615 17 O 4.841853 2.837050 6.152939 4.976830 2.647744 18 S 5.114964 2.430456 5.868481 4.201320 1.838802 19 O 4.963907 3.578712 5.569757 4.155827 2.657112 11 12 13 14 15 11 C 0.000000 12 H 2.710928 0.000000 13 H 4.664142 2.480098 0.000000 14 H 1.110050 2.437351 4.734906 0.000000 15 H 1.110602 3.245420 5.182799 1.811242 0.000000 16 H 3.987387 5.546230 5.898737 4.999166 4.284292 17 O 1.435610 3.985002 5.780880 2.009458 2.027705 18 S 2.741836 4.924303 6.143491 3.482319 3.332970 19 O 3.455688 4.993360 5.904643 3.942523 4.326380 16 17 18 19 16 H 0.000000 17 O 3.634475 0.000000 18 S 2.443495 1.673114 0.000000 19 O 2.958816 2.614778 1.458251 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9505036 0.7968611 0.6657282 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7839412042 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000420 -0.000204 -0.000435 Rot= 1.000000 0.000256 -0.000065 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770210160256E-01 A.U. after 14 cycles NFock= 13 Conv=0.99D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.63D-03 Max=6.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.36D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.34D-06 Max=7.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.02D-08 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.10D-08 Max=2.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000133586 0.000067274 0.000191243 2 6 -0.000094003 0.000041862 0.000073095 3 6 -0.000042610 -0.000076350 -0.000088582 4 6 0.000023453 -0.000062114 -0.000138202 5 6 -0.000048768 -0.000073911 -0.000063488 6 6 -0.000077789 0.000047366 0.000109000 7 1 -0.000007505 -0.000032152 -0.000016487 8 1 -0.000000685 0.000025233 0.000029174 9 1 -0.000008554 0.000009413 0.000010268 10 6 -0.000029722 -0.000144099 -0.000120382 11 6 0.000097212 -0.000009453 -0.000279738 12 1 -0.000002450 -0.000011884 -0.000008990 13 1 -0.000003303 0.000008015 0.000017496 14 1 0.000052407 -0.000128377 0.000050309 15 1 -0.000005584 -0.000046048 -0.000177843 16 1 -0.000004264 -0.000000509 -0.000027381 17 8 -0.000093349 0.000096742 0.000414507 18 16 0.000156264 -0.000019054 0.000108137 19 8 0.000222835 0.000308047 -0.000082137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414507 RMS 0.000111414 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000090 at pt 112 Maximum DWI gradient std dev = 0.140854055 at pt 188 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 11.15256 # 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 -2.798926 -1.080126 0.038693 2 6 0 -1.572676 -1.394552 0.625934 3 6 0 -0.533031 -0.451159 0.636362 4 6 0 -0.730246 0.812179 0.045554 5 6 0 -1.964387 1.115323 -0.547367 6 6 0 -2.996386 0.175403 -0.547453 7 1 0 0.970886 -0.227658 2.161119 8 1 0 -3.601980 -1.815880 0.031003 9 1 0 -1.419467 -2.376469 1.069636 10 6 0 0.792484 -0.779644 1.220089 11 6 0 0.357320 1.845357 0.050406 12 1 0 -2.119056 2.086644 -1.015928 13 1 0 -3.951664 0.416061 -1.010179 14 1 0 0.262047 2.562499 -0.791721 15 1 0 0.369167 2.405034 1.009823 16 1 0 0.898194 -1.851149 1.462730 17 8 0 1.691647 1.335360 -0.089822 18 16 0 2.076175 -0.290082 -0.001053 19 8 0 1.786313 -1.013214 -1.233865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395494 0.000000 3 C 2.426332 1.403909 0.000000 4 C 2.803622 2.432321 1.408535 0.000000 5 C 2.420726 2.798132 2.429786 1.402340 0.000000 6 C 1.399611 2.422508 2.803946 2.427453 1.395876 7 H 4.409407 3.191887 2.153277 2.907013 4.213707 8 H 1.089169 2.156278 3.412824 3.892783 3.407077 9 H 2.155517 1.088350 2.163403 3.419246 3.886418 10 C 3.792652 2.514978 1.485136 2.496425 3.783536 11 C 4.303542 3.814856 2.531809 1.500094 2.506114 12 H 3.406300 3.887540 3.418477 2.163284 1.089466 13 H 2.160443 3.408045 3.892328 3.413066 2.156950 14 H 4.829892 4.586306 3.428367 2.179288 2.666652 15 H 4.808975 4.284271 3.018488 2.162339 3.087665 16 H 4.036218 2.648379 2.165932 3.428341 4.586374 17 O 5.100621 4.315151 2.944179 2.481454 3.691118 18 S 4.938861 3.863557 2.690762 3.015485 4.312744 19 O 4.759022 3.858377 3.031998 3.361851 4.366886 6 7 8 9 10 6 C 0.000000 7 H 4.820587 0.000000 8 H 2.160223 5.288756 0.000000 9 H 3.407888 3.394482 2.481205 0.000000 10 C 4.288572 1.105465 4.668942 2.732254 0.000000 11 C 3.793880 3.021417 5.392689 4.692506 2.906571 12 H 2.154535 4.999736 4.304048 4.975779 4.657515 13 H 1.088388 5.890926 2.487549 4.305331 5.376872 14 H 4.046637 4.123917 5.897268 5.539453 3.936834 15 H 4.327043 2.935747 5.877432 5.105444 3.219562 16 H 4.828613 1.768829 4.722568 2.408742 1.103709 17 O 4.851039 2.833595 6.161769 4.980065 2.645299 18 S 5.123094 2.429105 5.879670 4.209381 1.838130 19 O 4.975759 3.578818 5.592661 4.176315 2.657845 11 12 13 14 15 11 C 0.000000 12 H 2.706977 0.000000 13 H 4.662089 2.479786 0.000000 14 H 1.110202 2.438515 4.733950 0.000000 15 H 1.110792 3.224328 5.167785 1.811582 0.000000 16 H 3.993916 5.545607 5.897173 4.996751 4.312782 17 O 1.435336 3.992938 5.791298 2.010545 2.025432 18 S 2.741753 4.927348 6.152383 3.471806 3.346550 19 O 3.444241 4.990843 5.917537 3.912109 4.327453 16 17 18 19 16 H 0.000000 17 O 3.632331 0.000000 18 S 2.442791 1.672664 0.000000 19 O 2.960155 2.614114 1.458343 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9560043 0.7944691 0.6639985 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7066332563 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000397 -0.000211 -0.000472 Rot= 1.000000 0.000266 -0.000064 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770779199701E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=6.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=7.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.98D-08 Max=1.14D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.08D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.04D-09 Max=5.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106098 0.000055407 0.000157846 2 6 -0.000074604 0.000036834 0.000058216 3 6 -0.000035201 -0.000064864 -0.000073198 4 6 0.000023662 -0.000042474 -0.000113252 5 6 -0.000042613 -0.000061780 -0.000046679 6 6 -0.000061720 0.000042962 0.000093580 7 1 -0.000006532 -0.000028806 -0.000016208 8 1 0.000001049 0.000021526 0.000023793 9 1 -0.000006521 0.000008081 0.000008069 10 6 -0.000024135 -0.000122575 -0.000100958 11 6 0.000109245 0.000001322 -0.000248599 12 1 -0.000002450 -0.000009822 -0.000006649 13 1 -0.000001640 0.000007008 0.000015290 14 1 0.000054604 -0.000135676 0.000070467 15 1 0.000001729 -0.000059134 -0.000186950 16 1 -0.000003461 0.000001983 -0.000024113 17 8 -0.000132425 0.000101516 0.000362075 18 16 0.000126187 -0.000020347 0.000087971 19 8 0.000180925 0.000268842 -0.000060701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362075 RMS 0.000098870 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 = 0.000000119 at pt 19 Maximum DWI gradient std dev = 0.178021080 at pt 186 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 11.41830 # 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 -2.805560 -1.076988 0.047776 2 6 0 -1.577432 -1.393517 0.629635 3 6 0 -0.534046 -0.453876 0.632006 4 6 0 -0.729686 0.808164 0.038424 5 6 0 -1.965896 1.113082 -0.549989 6 6 0 -3.001311 0.177172 -0.541927 7 1 0 0.967683 -0.241700 2.159579 8 1 0 -3.611360 -1.809738 0.047055 9 1 0 -1.425545 -2.374383 1.076163 10 6 0 0.791087 -0.787046 1.214132 11 6 0 0.357012 1.842561 0.034699 12 1 0 -2.119523 2.083367 -1.021097 13 1 0 -3.957976 0.419798 -1.000739 14 1 0 0.269468 2.541291 -0.823787 15 1 0 0.355498 2.422656 0.982197 16 1 0 0.895312 -1.860369 1.449690 17 8 0 1.695098 1.335651 -0.074637 18 16 0 2.079274 -0.290141 0.001754 19 8 0 1.793838 -1.002318 -1.238573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395367 0.000000 3 C 2.426803 1.404132 0.000000 4 C 2.804130 2.432202 1.408318 0.000000 5 C 2.420489 2.797401 2.429540 1.402648 0.000000 6 C 1.399638 2.422200 2.804236 2.428012 1.395735 7 H 4.403951 3.185124 2.152599 2.912486 4.216999 8 H 1.089144 2.156270 3.413267 3.893268 3.406888 9 H 2.155285 1.088372 2.163421 3.419024 3.885712 10 C 3.792140 2.513827 1.485211 2.497946 3.784649 11 C 4.304161 3.816834 2.534636 1.500301 2.503978 12 H 3.406022 3.886837 3.418200 2.163418 1.089495 13 H 2.160513 3.407818 3.892617 3.413583 2.156896 14 H 4.827771 4.583251 3.425784 2.178404 2.666759 15 H 4.807592 4.292283 3.031230 2.162155 3.074321 16 H 4.034291 2.646678 2.165616 3.428317 4.585481 17 O 5.108007 4.319005 2.944628 2.484069 3.698429 18 S 4.948015 3.870810 2.693226 3.016268 4.317042 19 O 4.776478 3.874107 3.036264 3.358086 4.368600 6 7 8 9 10 6 C 0.000000 7 H 4.819388 0.000000 8 H 2.160294 5.281016 0.000000 9 H 3.407592 3.383735 2.481063 0.000000 10 C 4.289026 1.105648 4.667923 2.729859 0.000000 11 C 3.792671 3.038449 5.393275 4.695186 2.914501 12 H 2.154237 5.005345 4.303812 4.975102 4.659096 13 H 1.088387 5.889593 2.487740 4.305134 5.377335 14 H 4.045554 4.139205 5.894968 5.535949 3.937389 15 H 4.316633 2.976540 5.875680 5.117863 3.247417 16 H 4.827192 1.768974 4.720173 2.406264 1.103800 17 O 4.859700 2.829998 6.169828 4.982680 2.642727 18 S 5.130917 2.427795 5.890207 4.216891 1.837444 19 O 4.986980 3.578898 5.614351 4.195830 2.658499 11 12 13 14 15 11 C 0.000000 12 H 2.702947 0.000000 13 H 4.659991 2.479473 0.000000 14 H 1.110355 2.440473 4.733216 0.000000 15 H 1.110974 3.202192 5.152624 1.811920 0.000000 16 H 4.000457 5.545005 5.895606 4.993495 4.342149 17 O 1.435055 4.000775 5.801181 2.011768 2.023117 18 S 2.741475 4.930483 6.160957 3.460336 3.360348 19 O 3.432059 4.988301 5.929785 3.879809 4.327943 16 17 18 19 16 H 0.000000 17 O 3.630121 0.000000 18 S 2.442110 1.672312 0.000000 19 O 2.961479 2.613542 1.458452 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9614294 0.7922291 0.6623656 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6364409560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000372 -0.000219 -0.000508 Rot= 1.000000 0.000275 -0.000063 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771270466478E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.66D-03 Max=6.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.50D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.25D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.24D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.56D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=3.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.93D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.05D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.97D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084963 0.000045978 0.000131836 2 6 -0.000060004 0.000032527 0.000046985 3 6 -0.000028996 -0.000055445 -0.000061032 4 6 0.000024544 -0.000025637 -0.000093903 5 6 -0.000036866 -0.000051971 -0.000034047 6 6 -0.000049271 0.000039257 0.000080829 7 1 -0.000005769 -0.000025998 -0.000015942 8 1 0.000002045 0.000018369 0.000019612 9 1 -0.000005028 0.000006955 0.000006426 10 6 -0.000019795 -0.000105385 -0.000085473 11 6 0.000119772 0.000010825 -0.000221964 12 1 -0.000002310 -0.000008133 -0.000004903 13 1 -0.000000393 0.000006149 0.000013463 14 1 0.000056510 -0.000142896 0.000090727 15 1 0.000008706 -0.000072830 -0.000196183 16 1 -0.000002816 0.000003880 -0.000021438 17 8 -0.000166347 0.000107295 0.000317218 18 16 0.000102872 -0.000020828 0.000071957 19 8 0.000148112 0.000237888 -0.000044168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317218 RMS 0.000090258 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000132 at pt 23 Maximum DWI gradient std dev = 0.219813924 at pt 276 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 11.68404 # 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 -2.811813 -1.073954 0.056489 2 6 0 -1.581906 -1.392515 0.633146 3 6 0 -0.534973 -0.456504 0.627797 4 6 0 -0.729124 0.804270 0.031554 5 6 0 -1.967425 1.111018 -0.552226 6 6 0 -3.006042 0.178979 -0.536386 7 1 0 0.964610 -0.255732 2.158106 8 1 0 -3.620142 -1.803851 0.062313 9 1 0 -1.431228 -2.372393 1.082302 10 6 0 0.789771 -0.794393 1.208300 11 6 0 0.356954 1.839565 0.018416 12 1 0 -2.120138 2.080373 -1.025606 13 1 0 -3.964062 0.423561 -0.991314 14 1 0 0.277616 2.518588 -0.856715 15 1 0 0.342235 2.440831 0.952711 16 1 0 0.892500 -1.869486 1.436752 17 8 0 1.698148 1.335871 -0.059262 18 16 0 2.082252 -0.290238 0.004570 19 8 0 1.800911 -0.991327 -1.243138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395237 0.000000 3 C 2.427269 1.404355 0.000000 4 C 2.804628 2.432080 1.408101 0.000000 5 C 2.420253 2.796678 2.429299 1.402955 0.000000 6 C 1.399667 2.421893 2.804522 2.428560 1.395590 7 H 4.398596 3.178447 2.151954 2.917972 4.220277 8 H 1.089119 2.156259 3.413705 3.893743 3.406698 9 H 2.155052 1.088396 2.163442 3.418802 3.885015 10 C 3.791600 2.512649 1.485295 2.499499 3.785785 11 C 4.304779 3.818823 2.537481 1.500524 2.501829 12 H 3.405748 3.886142 3.417928 2.163550 1.089522 13 H 2.160583 3.407590 3.892901 3.414092 2.156839 14 H 4.825440 4.579764 3.422755 2.177484 2.667242 15 H 4.806761 4.301045 3.044605 2.162099 3.060681 16 H 4.032360 2.644989 2.165319 3.428296 4.584605 17 O 5.114724 4.322300 2.944739 2.486463 3.705401 18 S 4.956690 3.877650 2.695537 3.017036 4.321275 19 O 4.793024 3.889067 3.040195 3.354114 4.370076 6 7 8 9 10 6 C 0.000000 7 H 4.818230 0.000000 8 H 2.160365 5.273421 0.000000 9 H 3.407300 3.373077 2.480919 0.000000 10 C 4.289473 1.105829 4.666865 2.727416 0.000000 11 C 3.791450 3.055779 5.393857 4.697876 2.922480 12 H 2.153940 5.010896 4.303577 4.974434 4.660706 13 H 1.088385 5.888301 2.487926 4.304937 5.377791 14 H 4.044600 4.154270 5.892420 5.531874 3.937313 15 H 4.306315 3.018573 5.874570 5.131189 3.276018 16 H 4.825776 1.769111 4.717767 2.403802 1.103887 17 O 4.867798 2.826305 6.177123 4.984716 2.640055 18 S 5.138437 2.426527 5.900140 4.223910 1.836748 19 O 4.997590 3.578961 5.634911 4.214468 2.659085 11 12 13 14 15 11 C 0.000000 12 H 2.698880 0.000000 13 H 4.657875 2.479164 0.000000 14 H 1.110506 2.443314 4.732768 0.000000 15 H 1.111146 3.179143 5.137393 1.812249 0.000000 16 H 4.006936 5.544418 5.894044 4.989315 4.372176 17 O 1.434763 4.008418 5.810478 2.013122 2.020774 18 S 2.740968 4.933674 6.169214 3.447901 3.374221 19 O 3.419134 4.985708 5.941400 3.845679 4.327724 16 17 18 19 16 H 0.000000 17 O 3.627870 0.000000 18 S 2.441450 1.672077 0.000000 19 O 2.962800 2.613039 1.458579 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9667845 0.7901332 0.6608290 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5733491297 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000346 -0.000228 -0.000541 Rot= 1.000000 0.000283 -0.000063 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771701679616E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.67D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.47D-04 Max=7.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=7.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.88D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.03D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069649 0.000039088 0.000112519 2 6 -0.000049484 0.000029103 0.000038944 3 6 -0.000024103 -0.000048267 -0.000051888 4 6 0.000025658 -0.000011669 -0.000079859 5 6 -0.000031794 -0.000044226 -0.000024793 6 6 -0.000040268 0.000036292 0.000071008 7 1 -0.000005217 -0.000023818 -0.000015781 8 1 0.000002498 0.000015833 0.000016520 9 1 -0.000003997 0.000006055 0.000005252 10 6 -0.000016576 -0.000092535 -0.000073905 11 6 0.000128236 0.000018667 -0.000200549 12 1 -0.000002100 -0.000006804 -0.000003639 13 1 0.000000463 0.000005471 0.000012034 14 1 0.000057864 -0.000149181 0.000110025 15 1 0.000015204 -0.000086421 -0.000204530 16 1 -0.000002334 0.000005292 -0.000019413 17 8 -0.000194587 0.000113078 0.000279736 18 16 0.000085788 -0.000020624 0.000060093 19 8 0.000124399 0.000214665 -0.000031772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279736 RMS 0.000084988 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000146 at pt 25 Maximum DWI gradient std dev = 0.262306101 at pt 272 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 11.94978 # 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 -2.817735 -1.070996 0.064872 2 6 0 -1.586144 -1.391542 0.636493 3 6 0 -0.535832 -0.459061 0.623721 4 6 0 -0.728568 0.800484 0.024936 5 6 0 -1.968961 1.109129 -0.554113 6 6 0 -3.010595 0.180837 -0.530838 7 1 0 0.961644 -0.269778 2.156688 8 1 0 -3.628412 -1.798173 0.076863 9 1 0 -1.436589 -2.370491 1.088101 10 6 0 0.788525 -0.801696 1.202566 11 6 0 0.357148 1.836325 0.001657 12 1 0 -2.120861 2.077651 -1.029515 13 1 0 -3.969932 0.427365 -0.981917 14 1 0 0.286461 2.494449 -0.890208 15 1 0 0.329464 2.459306 0.921506 16 1 0 0.889759 -1.878512 1.423870 17 8 0 1.700762 1.336030 -0.043798 18 16 0 2.085129 -0.290355 0.007400 19 8 0 1.807634 -0.980245 -1.247558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395105 0.000000 3 C 2.427727 1.404578 0.000000 4 C 2.805112 2.431958 1.407887 0.000000 5 C 2.420022 2.795970 2.429068 1.403258 0.000000 6 C 1.399697 2.421590 2.804804 2.429093 1.395445 7 H 4.393330 3.171840 2.151337 2.923465 4.223538 8 H 1.089095 2.156246 3.414136 3.894202 3.406511 9 H 2.154820 1.088419 2.163463 3.418581 3.884332 10 C 3.791040 2.511456 1.485390 2.501073 3.786938 11 C 4.305391 3.820801 2.540310 1.500762 2.499695 12 H 3.405480 3.885461 3.417662 2.163677 1.089549 13 H 2.160651 3.407363 3.893182 3.414588 2.156781 14 H 4.822926 4.575849 3.419265 2.176532 2.668146 15 H 4.806425 4.310431 3.058477 2.162165 3.046833 16 H 4.030443 2.643331 2.165038 3.428268 4.583742 17 O 5.120782 4.325066 2.944535 2.488610 3.711977 18 S 4.964955 3.884149 2.697730 3.017803 4.325448 19 O 4.808820 3.903401 3.043871 3.350009 4.371386 6 7 8 9 10 6 C 0.000000 7 H 4.817108 0.000000 8 H 2.160436 5.265954 0.000000 9 H 3.407012 3.362498 2.480774 0.000000 10 C 4.289915 1.106009 4.665781 2.724950 0.000000 11 C 3.790234 3.073312 5.394434 4.700547 2.930430 12 H 2.153650 5.016388 4.303347 4.973780 4.662333 13 H 1.088383 5.887044 2.488107 4.304742 5.378241 14 H 4.043826 4.168981 5.889658 5.527228 3.936539 15 H 4.296128 3.061572 5.874039 5.145253 3.305127 16 H 4.824372 1.769241 4.715374 2.401391 1.103973 17 O 4.875301 2.822597 6.183679 4.986227 2.637323 18 S 5.145690 2.425301 5.909559 4.230529 1.836048 19 O 5.007707 3.579016 5.654529 4.232384 2.659618 11 12 13 14 15 11 C 0.000000 12 H 2.694825 0.000000 13 H 4.655771 2.478865 0.000000 14 H 1.110652 2.447106 4.732667 0.000000 15 H 1.111303 3.155351 5.122169 1.812565 0.000000 16 H 4.013275 5.543839 5.892494 4.984146 4.402608 17 O 1.434455 4.015774 5.819150 2.014595 2.018420 18 S 2.740204 4.936902 6.177187 3.434537 3.388006 19 O 3.405512 4.983106 5.952496 3.809877 4.326700 16 17 18 19 16 H 0.000000 17 O 3.625611 0.000000 18 S 2.440807 1.671972 0.000000 19 O 2.964103 2.612583 1.458722 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9720856 0.7881637 0.6593788 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5167896340 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000322 -0.000240 -0.000569 Rot= 1.000000 0.000290 -0.000062 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772089290123E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=6.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=7.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.14D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.82D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.01D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-09 Max=5.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059176 0.000034421 0.000099066 2 6 -0.000042447 0.000026505 0.000033392 3 6 -0.000020422 -0.000043098 -0.000045522 4 6 0.000026760 -0.000000638 -0.000070498 5 6 -0.000027778 -0.000038270 -0.000018072 6 6 -0.000034294 0.000034327 0.000064152 7 1 -0.000004863 -0.000022298 -0.000015806 8 1 0.000002591 0.000013909 0.000014358 9 1 -0.000003334 0.000005362 0.000004444 10 6 -0.000014309 -0.000083744 -0.000065957 11 6 0.000134361 0.000024538 -0.000184878 12 1 -0.000001881 -0.000005784 -0.000002736 13 1 0.000000993 0.000004989 0.000011021 14 1 0.000058506 -0.000153903 0.000127387 15 1 0.000021083 -0.000099210 -0.000211218 16 1 -0.000002005 0.000006351 -0.000018032 17 8 -0.000216908 0.000118035 0.000249344 18 16 0.000074139 -0.000019888 0.000052289 19 8 0.000108986 0.000198395 -0.000022734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249344 RMS 0.000082202 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 = 0.000000164 at pt 27 Maximum DWI gradient std dev = 0.300848798 at pt 359 Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 12.21553 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001396 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 -2.556710 -1.162859 -0.211530 2 6 0 -1.470158 -1.393658 0.560453 3 6 0 -0.531331 -0.326082 0.904028 4 6 0 -0.805923 1.011794 0.374713 5 6 0 -1.979992 1.183276 -0.479153 6 6 0 -2.820309 0.158606 -0.748035 7 1 0 1.205049 0.140904 2.102480 8 1 0 -3.261053 -1.957473 -0.457959 9 1 0 -1.256591 -2.385554 0.957858 10 6 0 0.625218 -0.610928 1.580027 11 6 0 0.070944 2.040047 0.556400 12 1 0 -2.153979 2.181377 -0.882351 13 1 0 -3.703009 0.286700 -1.370880 14 1 0 -0.006637 2.972478 0.010987 15 1 0 0.847703 2.051102 1.313171 16 1 0 0.860175 -1.616641 1.904240 17 8 0 1.741675 1.136393 -0.436709 18 16 0 2.028620 -0.271041 -0.276219 19 8 0 1.777364 -1.375380 -1.139861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352709 0.000000 3 C 2.459030 1.462586 0.000000 4 C 2.852728 2.502381 1.464748 0.000000 5 C 2.430757 2.825120 2.507981 1.461825 0.000000 6 C 1.450377 2.438150 2.864202 2.458911 1.352176 7 H 4.604918 3.448110 2.160874 2.790633 4.230349 8 H 1.090063 2.135967 3.459455 3.941771 3.392031 9 H 2.133720 1.089678 2.184107 3.476368 3.914697 10 C 3.693098 2.458210 1.369568 2.476726 3.774455 11 C 4.213418 3.763687 2.466201 1.363528 2.452093 12 H 3.434546 3.915376 3.480156 2.182977 1.090433 13 H 2.181585 3.396951 3.950981 3.459186 2.137245 14 H 4.863476 4.637559 3.457358 2.148357 2.708433 15 H 4.923849 4.219649 2.778513 2.166874 3.458526 16 H 4.044441 2.699247 2.145287 3.467565 4.646143 17 O 4.879896 4.208487 3.017113 2.676600 3.722204 18 S 4.671700 3.768519 2.819461 3.178681 4.269097 19 O 4.437473 3.665761 3.257082 3.829609 4.593580 6 7 8 9 10 6 C 0.000000 7 H 4.932469 0.000000 8 H 2.180870 5.559235 0.000000 9 H 3.439191 3.708480 2.491115 0.000000 10 C 4.228913 1.083703 4.590171 2.660375 0.000000 11 C 3.687914 2.698759 5.302008 4.637829 2.895289 12 H 2.133925 4.935161 4.305322 5.004850 4.645880 13 H 1.087890 6.014526 2.462735 4.306846 5.314804 14 H 4.051017 3.722948 5.925838 5.582782 3.962566 15 H 4.613504 2.097513 6.007283 4.923232 2.684607 16 H 4.871553 1.802000 4.762422 2.442860 1.082487 17 O 4.675969 2.779649 5.882155 4.830997 2.892548 18 S 4.890738 2.550721 5.554973 4.097160 2.351746 19 O 4.862637 3.624836 5.117565 3.824363 3.051167 11 12 13 14 15 11 C 0.000000 12 H 2.653349 0.000000 13 H 4.585996 2.495587 0.000000 14 H 1.083016 2.456618 4.773482 0.000000 15 H 1.084518 3.721207 5.570119 1.809562 0.000000 16 H 3.976295 5.592419 5.930579 5.039423 3.715085 17 O 2.143408 4.057919 5.589208 2.574536 2.167477 18 S 3.141158 4.886295 5.861820 3.839945 3.051733 19 O 4.177836 5.307757 5.731524 4.838490 4.315369 16 17 18 19 16 H 0.000000 17 O 3.719716 0.000000 18 S 2.816080 1.445326 0.000000 19 O 3.188416 2.608582 1.424279 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6487243 0.8073583 0.6867533 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6960305921 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= 0.012930 0.005897 0.008285 Rot= 0.999984 -0.005552 -0.000730 0.000335 Ang= -0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553548748820E-02 A.U. after 18 cycles NFock= 17 Conv=0.80D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=3.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.52D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.12D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.04D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.00D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.33D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.47D-08 Max=1.99D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.80D-09 Max=4.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048568 -0.000014537 -0.000109941 2 6 0.000060493 -0.000032419 0.000013836 3 6 -0.000348328 0.000118675 0.000080739 4 6 -0.000460449 -0.000005434 0.000171832 5 6 -0.000115838 0.000090004 0.000045414 6 6 -0.000065876 -0.000144890 -0.000079344 7 1 -0.000070685 -0.000054071 -0.000005845 8 1 0.000004312 -0.000005148 -0.000012972 9 1 0.000001999 -0.000008134 -0.000010216 10 6 -0.000619024 0.000087581 0.001214823 11 6 -0.000881190 0.000841934 0.000973224 12 1 -0.000019904 -0.000000593 -0.000010531 13 1 0.000004347 -0.000016248 -0.000018391 14 1 -0.000208482 0.000091176 0.000213111 15 1 -0.000146943 0.000059842 -0.000110403 16 1 -0.000087028 0.000013911 0.000132645 17 8 0.001658474 -0.000086758 -0.000835461 18 16 0.001137215 -0.000568206 -0.001532495 19 8 0.000205476 -0.000366684 -0.000120024 ------------------------------------------------------------------- Cartesian Forces: Max 0.001658474 RMS 0.000469016 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 = 0.000002912 at pt 18 Maximum DWI gradient std dev = 0.069808175 at pt 20 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 0.26571 # 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 -2.556361 -1.164100 -0.212195 2 6 0 -1.470808 -1.394422 0.559722 3 6 0 -0.532336 -0.325769 0.907199 4 6 0 -0.808544 1.015317 0.377326 5 6 0 -1.983034 1.183619 -0.479306 6 6 0 -2.820740 0.158348 -0.749197 7 1 0 1.204523 0.143367 2.101632 8 1 0 -3.260384 -1.958539 -0.459894 9 1 0 -1.256326 -2.386373 0.956663 10 6 0 0.613916 -0.609724 1.593936 11 6 0 0.055107 2.048518 0.568012 12 1 0 -2.157252 2.181517 -0.883023 13 1 0 -3.702732 0.284489 -1.373558 14 1 0 -0.031550 2.986460 0.033929 15 1 0 0.847768 2.052647 1.307518 16 1 0 0.850324 -1.614431 1.919490 17 8 0 1.757757 1.132533 -0.444043 18 16 0 2.033742 -0.272275 -0.283482 19 8 0 1.779305 -1.378773 -1.141049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351787 0.000000 3 C 2.460187 1.464066 0.000000 4 C 2.855216 2.505735 1.468186 0.000000 5 C 2.431427 2.826349 2.511010 1.463410 0.000000 6 C 1.451599 2.438582 2.866149 2.460159 1.351212 7 H 4.605161 3.449590 2.159499 2.790335 4.231297 8 H 1.090016 2.135515 3.460798 3.944144 3.391925 9 H 2.133136 1.089739 2.184651 3.479604 3.915987 10 C 3.690542 2.455896 1.366065 2.478769 3.776051 11 C 4.213004 3.765943 2.469287 1.360058 2.449274 12 H 3.435470 3.916639 3.483063 2.183463 1.090477 13 H 2.182050 3.396734 3.952933 3.460640 2.136699 14 H 4.864401 4.641126 3.461827 2.146403 2.705908 15 H 4.923930 4.221052 2.778814 2.164413 3.458524 16 H 4.043807 2.699078 2.144092 3.470690 4.648787 17 O 4.892841 4.220981 3.032660 2.697089 3.741306 18 S 4.676482 3.775193 2.829371 3.189538 4.276969 19 O 4.439241 3.668257 3.263101 3.838502 4.599887 6 7 8 9 10 6 C 0.000000 7 H 4.932564 0.000000 8 H 2.181329 5.560109 0.000000 9 H 3.439907 3.710299 2.491169 0.000000 10 C 4.228129 1.083382 4.587779 2.657143 0.000000 11 C 3.684872 2.702359 5.301469 4.641031 2.903625 12 H 2.133387 4.935965 4.305346 5.006170 4.648196 13 H 1.087956 6.014816 2.462037 4.306778 5.314047 14 H 4.048590 3.726452 5.926402 5.587383 3.972755 15 H 4.612635 2.098390 6.007518 4.924958 2.687925 16 H 4.872509 1.802355 4.762120 2.441496 1.082270 17 O 4.690927 2.786571 5.893786 4.840390 2.914994 18 S 4.895746 2.559127 5.558990 4.102673 2.377915 19 O 4.865872 3.627984 5.118453 3.825012 3.070784 11 12 13 14 15 11 C 0.000000 12 H 2.649099 0.000000 13 H 4.582887 2.495567 0.000000 14 H 1.082815 2.450988 4.770665 0.000000 15 H 1.084065 3.720917 5.569704 1.807550 0.000000 16 H 3.984477 5.595427 5.931305 5.049875 3.717792 17 O 2.182270 4.076808 5.603581 2.620519 2.177764 18 S 3.166405 4.893360 5.865611 3.871115 3.056645 19 O 4.200009 5.314012 5.733519 4.869808 4.317162 16 17 18 19 16 H 0.000000 17 O 3.735710 0.000000 18 S 2.838124 1.440636 0.000000 19 O 3.207093 2.606327 1.422848 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6395900 0.8037395 0.6844406 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3036712856 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000390 0.000183 0.000270 Rot= 1.000000 -0.000031 0.000032 -0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.585260884657E-02 A.U. after 15 cycles NFock= 14 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=1.42D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.43D-05 Max=6.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.39D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=8.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.93D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.61D-07 Max=5.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.20D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.24D-08 Max=1.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.43D-09 Max=3.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010628 -0.000095216 -0.000141929 2 6 -0.000000742 -0.000061869 -0.000033756 3 6 -0.000347660 0.000140434 0.000271354 4 6 -0.000534098 0.000216062 0.000316369 5 6 -0.000306449 0.000087408 0.000048807 6 6 -0.000083992 -0.000131929 -0.000138885 7 1 -0.000063559 -0.000022914 0.000004262 8 1 0.000008882 -0.000010999 -0.000022780 9 1 0.000003599 -0.000008972 -0.000014366 10 6 -0.001195965 0.000186744 0.001784521 11 6 -0.001668026 0.001156271 0.001451484 12 1 -0.000035875 0.000000224 -0.000007946 13 1 0.000005747 -0.000024958 -0.000028950 14 1 -0.000289069 0.000115554 0.000299012 15 1 -0.000112606 0.000059412 -0.000098319 16 1 -0.000126162 0.000025242 0.000191869 17 8 0.002653326 -0.000390670 -0.001230702 18 16 0.001772841 -0.000645544 -0.002447950 19 8 0.000330436 -0.000594277 -0.000202095 ------------------------------------------------------------------- Cartesian Forces: Max 0.002653326 RMS 0.000734379 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 = 0.000001791 at pt 14 Maximum DWI gradient std dev = 0.039714678 at pt 12 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 0.53139 # 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 -2.556025 -1.165342 -0.213074 2 6 0 -1.471448 -1.395023 0.559061 3 6 0 -0.533765 -0.325173 0.910339 4 6 0 -0.811607 1.018652 0.380102 5 6 0 -1.986290 1.183986 -0.479138 6 6 0 -2.821281 0.157910 -0.750404 7 1 0 1.202923 0.146048 2.101913 8 1 0 -3.259423 -1.959823 -0.462207 9 1 0 -1.255927 -2.387044 0.955408 10 6 0 0.602749 -0.608057 1.607755 11 6 0 0.039790 2.056655 0.579505 12 1 0 -2.160898 2.181667 -0.883320 13 1 0 -3.702398 0.282159 -1.376482 14 1 0 -0.056825 3.000141 0.057397 15 1 0 0.846644 2.054902 1.302980 16 1 0 0.839670 -1.611665 1.935667 17 8 0 1.773967 1.129143 -0.451167 18 16 0 2.039070 -0.273713 -0.290920 19 8 0 1.781319 -1.382463 -1.142351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351020 0.000000 3 C 2.461194 1.465341 0.000000 4 C 2.857391 2.508634 1.471127 0.000000 5 C 2.432022 2.827404 2.513571 1.464756 0.000000 6 C 1.452611 2.438924 2.867781 2.461242 1.350418 7 H 4.605279 3.450732 2.158236 2.790053 4.232046 8 H 1.089971 2.135145 3.461962 3.946214 3.391857 9 H 2.132642 1.089792 2.185146 3.482408 3.917092 10 C 3.688339 2.453848 1.363113 2.480669 3.777522 11 C 4.212802 3.768068 2.472149 1.357236 2.446891 12 H 3.436252 3.917719 3.485545 2.183902 1.090513 13 H 2.182418 3.396529 3.954572 3.461890 2.136246 14 H 4.865224 4.644383 3.465934 2.144792 2.703539 15 H 4.924078 4.222434 2.779290 2.162247 3.458317 16 H 4.043147 2.698748 2.143054 3.473480 4.651129 17 O 4.906137 4.233756 3.048665 2.718162 3.760761 18 S 4.681449 3.782002 2.839921 3.201068 4.285305 19 O 4.441087 3.670893 3.269711 3.847919 4.606668 6 7 8 9 10 6 C 0.000000 7 H 4.932552 0.000000 8 H 2.181701 5.560750 0.000000 9 H 3.440482 3.711735 2.491214 0.000000 10 C 4.227482 1.083086 4.585673 2.654248 0.000000 11 C 3.682339 2.705738 5.301139 4.643991 2.911170 12 H 2.132925 4.936664 4.305350 5.007297 4.650351 13 H 1.088016 6.014975 2.461424 4.306690 5.313422 14 H 4.046362 3.729993 5.926877 5.591604 3.982178 15 H 4.611794 2.099750 6.007803 4.926713 2.691416 16 H 4.873288 1.802539 4.761679 2.440010 1.082075 17 O 4.706288 2.794777 5.905663 4.849978 2.937477 18 S 4.901065 2.569240 5.562943 4.108103 2.404116 19 O 4.869322 3.632649 5.119084 3.825525 3.090601 11 12 13 14 15 11 C 0.000000 12 H 2.645470 0.000000 13 H 4.580250 2.495509 0.000000 14 H 1.082634 2.445807 4.767981 0.000000 15 H 1.083713 3.720388 5.569194 1.805882 0.000000 16 H 3.991936 5.598167 5.931887 5.059679 3.720760 17 O 2.220345 4.096063 5.618199 2.666659 2.189518 18 S 3.191453 4.900976 5.869574 3.902848 3.063470 19 O 4.221996 5.320827 5.735585 4.901570 4.320734 16 17 18 19 16 H 0.000000 17 O 3.752587 0.000000 18 S 2.861183 1.436650 0.000000 19 O 3.226985 2.604987 1.421513 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6304621 0.8000164 0.6820496 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9038448755 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000425 0.000194 0.000307 Rot= 1.000000 -0.000033 0.000039 -0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.627863124652E-02 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.35D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.90D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.81D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=4.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.02D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.07D-09 Max=2.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008323 -0.000141154 -0.000187867 2 6 -0.000033486 -0.000057157 -0.000050890 3 6 -0.000400241 0.000183321 0.000373254 4 6 -0.000632135 0.000321597 0.000415888 5 6 -0.000443287 0.000090090 0.000093127 6 6 -0.000109771 -0.000149408 -0.000178190 7 1 -0.000070831 -0.000003410 0.000018869 8 1 0.000014661 -0.000016809 -0.000032483 9 1 0.000005972 -0.000007833 -0.000017114 10 6 -0.001492895 0.000303162 0.002086083 11 6 -0.002032113 0.001286880 0.001706038 12 1 -0.000049143 0.000000978 -0.000002194 13 1 0.000007005 -0.000031119 -0.000037622 14 1 -0.000333141 0.000126420 0.000346820 15 1 -0.000110422 0.000065074 -0.000081768 16 1 -0.000153141 0.000040099 0.000229853 17 8 0.003222527 -0.000470008 -0.001407148 18 16 0.002190635 -0.000767808 -0.003007205 19 8 0.000411484 -0.000772915 -0.000267450 ------------------------------------------------------------------- Cartesian Forces: Max 0.003222527 RMS 0.000887884 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 = 0.000001223 at pt 14 Maximum DWI gradient std dev = 0.022572585 at pt 25 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 0.79710 # 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 -2.555675 -1.166616 -0.214208 2 6 0 -1.472091 -1.395447 0.558472 3 6 0 -0.535637 -0.324270 0.913492 4 6 0 -0.815157 1.021850 0.383075 5 6 0 -1.989854 1.184387 -0.478600 6 6 0 -2.821957 0.157285 -0.751666 7 1 0 1.200270 0.149152 2.103207 8 1 0 -3.258101 -1.961379 -0.464990 9 1 0 -1.255390 -2.387537 0.954126 10 6 0 0.591729 -0.605820 1.621400 11 6 0 0.025003 2.064390 0.590860 12 1 0 -2.165072 2.181865 -0.883095 13 1 0 -3.702040 0.279686 -1.379654 14 1 0 -0.081995 3.013277 0.081031 15 1 0 0.844307 2.057707 1.299701 16 1 0 0.828442 -1.608217 1.952546 17 8 0 1.790354 1.126170 -0.457995 18 16 0 2.044610 -0.275359 -0.298549 19 8 0 1.783421 -1.386464 -1.143777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350390 0.000000 3 C 2.462074 1.466427 0.000000 4 C 2.859289 2.511106 1.473605 0.000000 5 C 2.432545 2.828276 2.515693 1.465884 0.000000 6 C 1.453438 2.439176 2.869130 2.462185 1.349777 7 H 4.605300 3.451595 2.157064 2.789696 4.232533 8 H 1.089928 2.134850 3.462969 3.948018 3.391826 9 H 2.132227 1.089836 2.185582 3.484800 3.918008 10 C 3.686476 2.452077 1.360647 2.482356 3.778811 11 C 4.212770 3.769989 2.474693 1.354966 2.444953 12 H 3.436903 3.918610 3.487620 2.184283 1.090541 13 H 2.182706 3.396333 3.955931 3.462963 2.135875 14 H 4.865980 4.647275 3.469582 2.143487 2.701472 15 H 4.924232 4.223671 2.779787 2.160329 3.457963 16 H 4.042534 2.698364 2.142163 3.475904 4.653160 17 O 4.919784 4.246800 3.065124 2.739885 3.780712 18 S 4.686585 3.788967 2.851160 3.213352 4.294203 19 O 4.442993 3.673703 3.276987 3.857961 4.614037 6 7 8 9 10 6 C 0.000000 7 H 4.932411 0.000000 8 H 2.182004 5.561210 0.000000 9 H 3.440927 3.712876 2.491255 0.000000 10 C 4.226941 1.082794 4.583859 2.651721 0.000000 11 C 3.680299 2.708614 5.300982 4.646615 2.917742 12 H 2.132532 4.937150 4.305345 5.008227 4.652272 13 H 1.088070 6.014982 2.460907 4.306588 5.312900 14 H 4.044436 3.733177 5.927309 5.595350 3.990552 15 H 4.610987 2.101170 6.008073 4.928321 2.694747 16 H 4.873928 1.802581 4.761202 2.438553 1.081892 17 O 4.722117 2.804019 5.917762 4.859710 2.959793 18 S 4.906727 2.580999 5.566787 4.113453 2.430282 19 O 4.873030 3.638830 5.119397 3.825927 3.110585 11 12 13 14 15 11 C 0.000000 12 H 2.642493 0.000000 13 H 4.578093 2.495421 0.000000 14 H 1.082478 2.441310 4.765590 0.000000 15 H 1.083402 3.719728 5.568624 1.804524 0.000000 16 H 3.998468 5.600598 5.932369 5.068497 3.723634 17 O 2.257614 4.115896 5.633150 2.712454 2.202785 18 S 3.216254 4.909284 5.873743 3.934673 3.072186 19 O 4.243748 5.328370 5.737768 4.933320 4.326064 16 17 18 19 16 H 0.000000 17 O 3.769994 0.000000 18 S 2.884961 1.433302 0.000000 19 O 3.247826 2.604549 1.420276 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6214010 0.7961843 0.6795757 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4979313759 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000453 0.000205 0.000339 Rot= 1.000000 -0.000033 0.000045 -0.000060 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.675974877436E-02 A.U. after 14 cycles NFock= 13 Conv=0.99D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.45D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=9.66D-08 Max=9.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.81D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.72D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025927 -0.000170665 -0.000232566 2 6 -0.000054305 -0.000037986 -0.000054803 3 6 -0.000451452 0.000226388 0.000434450 4 6 -0.000711613 0.000375805 0.000483141 5 6 -0.000546710 0.000091473 0.000148525 6 6 -0.000133525 -0.000166693 -0.000200950 7 1 -0.000078469 0.000013701 0.000033514 8 1 0.000020900 -0.000021735 -0.000041110 9 1 0.000008198 -0.000005432 -0.000018133 10 6 -0.001622351 0.000414786 0.002183034 11 6 -0.002163860 0.001291476 0.001795139 12 1 -0.000060231 0.000002028 0.000005904 13 1 0.000007474 -0.000034852 -0.000043005 14 1 -0.000345310 0.000122642 0.000362688 15 1 -0.000110161 0.000068529 -0.000058616 16 1 -0.000167062 0.000053540 0.000247671 17 8 0.003500509 -0.000481618 -0.001437444 18 16 0.002422409 -0.000856632 -0.003293692 19 8 0.000459631 -0.000884755 -0.000313744 ------------------------------------------------------------------- Cartesian Forces: Max 0.003500509 RMS 0.000959385 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000838 at pt 33 Maximum DWI gradient std dev = 0.015867448 at pt 25 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 1.06282 # 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 -2.555275 -1.167939 -0.215609 2 6 0 -1.472744 -1.395702 0.557952 3 6 0 -0.537932 -0.323065 0.916709 4 6 0 -0.819194 1.024962 0.386261 5 6 0 -1.993770 1.184831 -0.477687 6 6 0 -2.822774 0.156499 -0.752976 7 1 0 1.196679 0.152759 2.105359 8 1 0 -3.256376 -1.963214 -0.468286 9 1 0 -1.254725 -2.387847 0.952849 10 6 0 0.580863 -0.603002 1.634795 11 6 0 0.010688 2.071713 0.602046 12 1 0 -2.169848 2.182144 -0.882271 13 1 0 -3.701701 0.277076 -1.383019 14 1 0 -0.106697 3.025694 0.104455 15 1 0 0.840876 2.060904 1.297641 16 1 0 0.816873 -1.604087 1.969827 17 8 0 1.806941 1.123494 -0.464513 18 16 0 2.050343 -0.277195 -0.306331 19 8 0 1.785616 -1.390713 -1.145330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349869 0.000000 3 C 2.462850 1.467355 0.000000 4 C 2.860950 2.513209 1.475690 0.000000 5 C 2.433002 2.828987 2.517450 1.466831 0.000000 6 C 1.454117 2.439353 2.870250 2.463011 1.349258 7 H 4.605247 3.452249 2.155963 2.789226 4.232761 8 H 1.089886 2.134614 3.463847 3.949595 3.391821 9 H 2.131877 1.089875 2.185960 3.486829 3.918756 10 C 3.684903 2.450564 1.358571 2.483800 3.779902 11 C 4.212846 3.771668 2.476885 1.353128 2.443406 12 H 3.437448 3.919334 3.489348 2.184607 1.090562 13 H 2.182935 3.396145 3.957063 3.463889 2.135573 14 H 4.866676 4.649784 3.472738 2.142428 2.699761 15 H 4.924347 4.224701 2.780203 2.158616 3.457530 16 H 4.041997 2.697992 2.141394 3.477973 4.654900 17 O 4.933716 4.260061 3.082002 2.762266 3.801229 18 S 4.691841 3.796075 2.863057 3.226381 4.303688 19 O 4.444923 3.676698 3.284927 3.868629 4.622005 6 7 8 9 10 6 C 0.000000 7 H 4.932150 0.000000 8 H 2.182256 5.561537 0.000000 9 H 3.441267 3.713804 2.491294 0.000000 10 C 4.226469 1.082514 4.582306 2.649548 0.000000 11 C 3.678673 2.710887 5.300939 4.648872 2.923315 12 H 2.132198 4.937392 4.305336 5.008985 4.653930 13 H 1.088119 6.014845 2.460477 4.306481 5.312446 14 H 4.042839 3.735795 5.927707 5.598586 3.997764 15 H 4.610219 2.102384 6.008286 4.929686 2.697717 16 H 4.874459 1.802534 4.760748 2.437220 1.081720 17 O 4.738413 2.814070 5.930005 4.869520 2.981803 18 S 4.912723 2.594196 5.570472 4.118721 2.456317 19 O 4.876993 3.646386 5.119358 3.826265 3.130657 11 12 13 14 15 11 C 0.000000 12 H 2.640100 0.000000 13 H 4.576356 2.495317 0.000000 14 H 1.082338 2.437580 4.763563 0.000000 15 H 1.083135 3.719029 5.568032 1.803444 0.000000 16 H 4.004031 5.602723 5.932778 5.076166 3.726200 17 O 2.294165 4.136437 5.648470 2.757554 2.217478 18 S 3.240788 4.918339 5.878135 3.966187 3.082571 19 O 4.265218 5.336684 5.740092 4.964621 4.332932 16 17 18 19 16 H 0.000000 17 O 3.787604 0.000000 18 S 2.909121 1.430452 0.000000 19 O 3.269280 2.604841 1.419127 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6124742 0.7922539 0.6770259 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0884497286 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000474 0.000213 0.000363 Rot= 1.000000 -0.000034 0.000050 -0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.725981532429E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.94D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.47D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.80D-08 Max=8.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.62D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.40D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044102 -0.000188796 -0.000272687 2 6 -0.000066519 -0.000013905 -0.000050804 3 6 -0.000495557 0.000264336 0.000469206 4 6 -0.000771981 0.000397679 0.000525405 5 6 -0.000623645 0.000092994 0.000204410 6 6 -0.000154226 -0.000179846 -0.000210482 7 1 -0.000084644 0.000028058 0.000045449 8 1 0.000027093 -0.000025601 -0.000048500 9 1 0.000010012 -0.000002596 -0.000017841 10 6 -0.001639691 0.000510254 0.002146184 11 6 -0.002151535 0.001223645 0.001776486 12 1 -0.000069460 0.000003344 0.000014969 13 1 0.000007089 -0.000036729 -0.000045423 14 1 -0.000335514 0.000111337 0.000355104 15 1 -0.000110639 0.000069278 -0.000034770 16 1 -0.000170050 0.000064441 0.000249659 17 8 0.003583225 -0.000465371 -0.001380176 18 16 0.002518423 -0.000914493 -0.003380337 19 8 0.000483517 -0.000938031 -0.000345850 ------------------------------------------------------------------- Cartesian Forces: Max 0.003583225 RMS 0.000975572 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= -0.0002766987 Current lowest Hessian eigenvalue = 0.0000117142 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000563 at pt 67 Maximum DWI gradient std dev = 0.012441075 at pt 71 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 1.32855 # 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 -2.554791 -1.169323 -0.217289 2 6 0 -1.473409 -1.395797 0.557502 3 6 0 -0.540638 -0.321568 0.920030 4 6 0 -0.823722 1.028027 0.389669 5 6 0 -1.998079 1.185329 -0.476395 6 6 0 -2.823742 0.155572 -0.754322 7 1 0 1.192251 0.156926 2.108228 8 1 0 -3.254206 -1.965335 -0.472139 9 1 0 -1.253939 -2.387975 0.951603 10 6 0 0.570163 -0.599610 1.647873 11 6 0 -0.003202 2.078630 0.613024 12 1 0 -2.175298 2.182536 -0.880782 13 1 0 -3.701422 0.274333 -1.386518 14 1 0 -0.130649 3.037295 0.127335 15 1 0 0.836450 2.064372 1.296743 16 1 0 0.805185 -1.599296 1.987224 17 8 0 1.823751 1.121011 -0.470717 18 16 0 2.056254 -0.279212 -0.314223 19 8 0 1.787902 -1.395147 -1.147025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349437 0.000000 3 C 2.463534 1.468147 0.000000 4 C 2.862403 2.514992 1.477439 0.000000 5 C 2.433403 2.829564 2.518904 1.467626 0.000000 6 C 1.454678 2.439473 2.871182 2.463732 1.348837 7 H 4.605138 3.452744 2.154919 2.788621 4.232741 8 H 1.089846 2.134426 3.464615 3.950973 3.391836 9 H 2.131581 1.089908 2.186283 3.488542 3.919365 10 C 3.683578 2.449287 1.356813 2.484994 3.780792 11 C 4.212984 3.773093 2.478717 1.351631 2.442204 12 H 3.437907 3.919921 3.490785 2.184879 1.090577 13 H 2.183118 3.395967 3.958007 3.464687 2.135325 14 H 4.867326 4.651919 3.475401 2.141570 2.698437 15 H 4.924388 4.225481 2.780466 2.157072 3.457064 16 H 4.041559 2.697686 2.140732 3.479705 4.656377 17 O 4.947878 4.273502 3.099281 2.785323 3.822376 18 S 4.697173 3.803312 2.875590 3.240154 4.313791 19 O 4.446841 3.679886 3.293536 3.879921 4.630578 6 7 8 9 10 6 C 0.000000 7 H 4.931774 0.000000 8 H 2.182470 5.561768 0.000000 9 H 3.441525 3.714586 2.491332 0.000000 10 C 4.226042 1.082251 4.580988 2.647714 0.000000 11 C 3.677395 2.712505 5.300968 4.650757 2.927905 12 H 2.131914 4.937374 4.305330 5.009602 4.655319 13 H 1.088163 6.014572 2.460123 4.306376 5.312038 14 H 4.041583 3.737717 5.928092 5.601317 4.003779 15 H 4.609489 2.103200 6.008406 4.930744 2.700185 16 H 4.874910 1.802437 4.760368 2.436086 1.081558 17 O 4.755176 2.824749 5.942321 4.879360 3.003405 18 S 4.919053 2.608636 5.573951 4.123902 2.482124 19 O 4.881210 3.655188 5.118930 3.826584 3.150749 11 12 13 14 15 11 C 0.000000 12 H 2.638230 0.000000 13 H 4.574985 2.495208 0.000000 14 H 1.082209 2.434646 4.761946 0.000000 15 H 1.082908 3.718360 5.567442 1.802602 0.000000 16 H 4.008623 5.604552 5.933139 5.082613 3.728298 17 O 2.330083 4.157810 5.664194 2.801694 2.233519 18 S 3.265052 4.928207 5.882777 3.997091 3.094433 19 O 4.286368 5.345808 5.742578 4.995134 4.341144 16 17 18 19 16 H 0.000000 17 O 3.805132 0.000000 18 S 2.933335 1.427996 0.000000 19 O 3.291038 2.605711 1.418056 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6037317 0.7882344 0.6744038 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6772117816 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000488 0.000219 0.000379 Rot= 1.000000 -0.000033 0.000054 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775533412110E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.16D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.34D-08 Max=7.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.44D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=2.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063089 -0.000198872 -0.000305861 2 6 -0.000072738 0.000009581 -0.000042823 3 6 -0.000528928 0.000294017 0.000486507 4 6 -0.000812947 0.000400440 0.000548253 5 6 -0.000679216 0.000094736 0.000254588 6 6 -0.000171231 -0.000187029 -0.000209426 7 1 -0.000088378 0.000039663 0.000053851 8 1 0.000032891 -0.000028328 -0.000054523 9 1 0.000011357 0.000000188 -0.000016696 10 6 -0.001585603 0.000583277 0.002026176 11 6 -0.002055895 0.001119255 0.001689046 12 1 -0.000076941 0.000004754 0.000023970 13 1 0.000005966 -0.000037196 -0.000045358 14 1 -0.000312211 0.000097236 0.000331681 15 1 -0.000110018 0.000067612 -0.000013078 16 1 -0.000164638 0.000072158 0.000239991 17 8 0.003537447 -0.000442633 -0.001275164 18 16 0.002518741 -0.000945660 -0.003322929 19 8 0.000489252 -0.000943198 -0.000368204 ------------------------------------------------------------------- Cartesian Forces: Max 0.003537447 RMS 0.000955463 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000367 at pt 33 Maximum DWI gradient std dev = 0.010546934 at pt 71 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 1.59428 # 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 -2.554195 -1.170779 -0.219257 2 6 0 -1.474083 -1.395745 0.557119 3 6 0 -0.543743 -0.319789 0.923488 4 6 0 -0.828743 1.031082 0.393308 5 6 0 -2.002818 1.185892 -0.474720 6 6 0 -2.824871 0.154522 -0.755686 7 1 0 1.187081 0.161677 2.111691 8 1 0 -3.251553 -1.967745 -0.476586 9 1 0 -1.253036 -2.387928 0.950405 10 6 0 0.559650 -0.595666 1.660576 11 6 0 -0.016713 2.085166 0.623748 12 1 0 -2.181488 2.183066 -0.878579 13 1 0 -3.701249 0.271465 -1.390092 14 1 0 -0.153662 3.048044 0.149383 15 1 0 0.831125 2.068029 1.296912 16 1 0 0.793580 -1.593890 2.004472 17 8 0 1.840800 1.118636 -0.476610 18 16 0 2.062334 -0.281410 -0.322169 19 8 0 1.790278 -1.399701 -1.148881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349077 0.000000 3 C 2.464136 1.468823 0.000000 4 C 2.863671 2.516502 1.478907 0.000000 5 C 2.433758 2.830036 2.520111 1.468296 0.000000 6 C 1.455145 2.439551 2.871958 2.464360 1.348494 7 H 4.604986 3.453121 2.153923 2.787875 4.232492 8 H 1.089808 2.134275 3.465285 3.952175 3.391868 9 H 2.131331 1.089937 2.186554 3.489987 3.919865 10 C 3.682465 2.448227 1.355316 2.485943 3.781492 11 C 4.213152 3.774269 2.480204 1.350403 2.441299 12 H 3.438298 3.920400 3.491982 2.185105 1.090587 13 H 2.183267 3.395804 3.958797 3.465375 2.135123 14 H 4.867948 4.653710 3.477599 2.140880 2.697497 15 H 4.924332 4.225992 2.780537 2.155673 3.456600 16 H 4.041236 2.697479 2.140163 3.481129 4.657621 17 O 4.962220 4.287092 3.116951 2.809071 3.844206 18 S 4.702542 3.810661 2.888731 3.254668 4.324547 19 O 4.448713 3.683274 3.302813 3.891827 4.639758 6 7 8 9 10 6 C 0.000000 7 H 4.931293 0.000000 8 H 2.182652 5.561931 0.000000 9 H 3.441724 3.715271 2.491370 0.000000 10 C 4.225646 1.082009 4.579883 2.646200 0.000000 11 C 3.676408 2.713467 5.301039 4.652286 2.931564 12 H 2.131674 4.937102 4.305330 5.010108 4.656447 13 H 1.088202 6.014175 2.459833 4.306279 5.311661 14 H 4.040665 3.738898 5.928482 5.603574 4.008633 15 H 4.608794 2.103509 6.008413 4.931465 2.702078 16 H 4.875306 1.802319 4.760097 2.435199 1.081406 17 O 4.772408 2.835916 5.954645 4.889190 3.024523 18 S 4.925722 2.624132 5.577182 4.128987 2.507607 19 O 4.885673 3.665116 5.118077 3.826925 3.170799 11 12 13 14 15 11 C 0.000000 12 H 2.636820 0.000000 13 H 4.573933 2.495102 0.000000 14 H 1.082086 2.432482 4.760750 0.000000 15 H 1.082716 3.717773 5.566871 1.801960 0.000000 16 H 4.012285 5.606105 5.933473 5.087846 3.729840 17 O 2.365443 4.180118 5.680356 2.844707 2.250815 18 S 3.289054 4.938953 5.887700 4.027190 3.107598 19 O 4.307171 5.355763 5.745245 5.024621 4.350521 16 17 18 19 16 H 0.000000 17 O 3.822334 0.000000 18 S 2.957296 1.425854 0.000000 19 O 3.312817 2.607014 1.417054 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5952113 0.7841346 0.6717111 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2655687891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000497 0.000224 0.000388 Rot= 1.000000 -0.000032 0.000056 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.823164226034E-02 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.25D-06 Max=6.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.89D-07 Max=3.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.88D-08 Max=6.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.34D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.54D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081886 -0.000202946 -0.000330700 2 6 -0.000074610 0.000029841 -0.000033668 3 6 -0.000550311 0.000314469 0.000491072 4 6 -0.000835609 0.000391990 0.000555722 5 6 -0.000716993 0.000096312 0.000296232 6 6 -0.000184499 -0.000188201 -0.000200004 7 1 -0.000089564 0.000048456 0.000058868 8 1 0.000038032 -0.000029913 -0.000059060 9 1 0.000012301 0.000002660 -0.000015135 10 6 -0.001488445 0.000631688 0.001859230 11 6 -0.001916143 0.001001992 0.001560186 12 1 -0.000082715 0.000006033 0.000032184 13 1 0.000004321 -0.000036615 -0.000043393 14 1 -0.000282121 0.000083235 0.000299039 15 1 -0.000107818 0.000064361 0.000004784 16 1 -0.000153463 0.000076538 0.000222580 17 8 0.003409659 -0.000421930 -0.001148722 18 16 0.002454725 -0.000956216 -0.003164852 19 8 0.000481366 -0.000911753 -0.000384363 ------------------------------------------------------------------- Cartesian Forces: Max 0.003409659 RMS 0.000912509 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 = 0.000000229 at pt 33 Maximum DWI gradient std dev = 0.009167113 at pt 71 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 1.86002 # 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 -2.553462 -1.172310 -0.221513 2 6 0 -1.474764 -1.395557 0.556799 3 6 0 -0.547233 -0.317738 0.927101 4 6 0 -0.834252 1.034153 0.397175 5 6 0 -2.008014 1.186531 -0.472659 6 6 0 -2.826170 0.153366 -0.757047 7 1 0 1.181257 0.167004 2.115644 8 1 0 -3.248391 -1.970438 -0.481647 9 1 0 -1.252015 -2.387715 0.949257 10 6 0 0.549343 -0.591211 1.672855 11 6 0 -0.029890 2.091363 0.634163 12 1 0 -2.188470 2.183749 -0.875626 13 1 0 -3.701221 0.268478 -1.393676 14 1 0 -0.175642 3.057962 0.170375 15 1 0 0.825001 2.071834 1.298023 16 1 0 0.782232 -1.587933 2.021334 17 8 0 1.858097 1.116294 -0.482203 18 16 0 2.068576 -0.283793 -0.330107 19 8 0 1.792734 -1.404308 -1.150925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348776 0.000000 3 C 2.464663 1.469398 0.000000 4 C 2.864775 2.517781 1.480139 0.000000 5 C 2.434075 2.830427 2.521118 1.468859 0.000000 6 C 1.455536 2.439601 2.872603 2.464904 1.348216 7 H 4.604801 3.453410 2.152971 2.786998 4.232044 8 H 1.089772 2.134154 3.465868 3.953221 3.391913 9 H 2.131120 1.089962 2.186781 3.491202 3.920282 10 C 3.681536 2.447358 1.354037 2.486665 3.782019 11 C 4.213331 3.775216 2.481375 1.349391 2.440645 12 H 3.438637 3.920797 3.492982 2.185292 1.090592 13 H 2.183390 3.395656 3.959457 3.465965 2.134958 14 H 4.868553 4.655198 3.479377 2.140329 2.696911 15 H 4.924172 4.226243 2.780407 2.154398 3.456161 16 H 4.041035 2.697389 2.139677 3.482276 4.658661 17 O 4.976698 4.300800 3.134996 2.833513 3.866761 18 S 4.707918 3.818100 2.902445 3.269913 4.335984 19 O 4.450512 3.686861 3.312744 3.904326 4.649535 6 7 8 9 10 6 C 0.000000 7 H 4.930721 0.000000 8 H 2.182810 5.562046 0.000000 9 H 3.441879 3.715893 2.491410 0.000000 10 C 4.225270 1.081789 4.578966 2.644978 0.000000 11 C 3.675660 2.713819 5.301133 4.653494 2.934381 12 H 2.131473 4.936599 4.305337 5.010532 4.657336 13 H 1.088238 6.013669 2.459593 4.306194 5.311306 14 H 4.040060 3.739369 5.928889 5.605410 4.012420 15 H 4.608132 2.103283 6.008303 4.931856 2.703386 16 H 4.875663 1.802199 4.759953 2.434576 1.081263 17 O 4.790107 2.847467 5.966920 4.898974 3.045108 18 S 4.932740 2.640503 5.580133 4.133955 2.532673 19 O 4.890375 3.676058 5.116775 3.827316 3.190749 11 12 13 14 15 11 C 0.000000 12 H 2.635805 0.000000 13 H 4.573151 2.495006 0.000000 14 H 1.081969 2.431016 4.759956 0.000000 15 H 1.082557 3.717295 5.566329 1.801479 0.000000 16 H 4.015097 5.607409 5.933794 5.091946 3.730804 17 O 2.400317 4.203444 5.696981 2.886524 2.269262 18 S 3.312814 4.950636 5.892940 4.056393 3.121901 19 O 4.327610 5.366557 5.748103 5.052938 4.360896 16 17 18 19 16 H 0.000000 17 O 3.839014 0.000000 18 S 2.980728 1.423966 0.000000 19 O 3.334376 2.608620 1.416116 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5869417 0.7799637 0.6689485 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8545241404 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000502 0.000228 0.000390 Rot= 1.000000 -0.000031 0.000058 -0.000071 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.868021801051E-02 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.64D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.65D-07 Max=3.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.92D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099053 -0.000202233 -0.000346514 2 6 -0.000073056 0.000045954 -0.000025403 3 6 -0.000559549 0.000326033 0.000485173 4 6 -0.000841697 0.000377048 0.000550783 5 6 -0.000739677 0.000097173 0.000328411 6 6 -0.000194372 -0.000184225 -0.000184149 7 1 -0.000088489 0.000054522 0.000061054 8 1 0.000042311 -0.000030409 -0.000061999 9 1 0.000012969 0.000004711 -0.000013518 10 6 -0.001368052 0.000656301 0.001670689 11 6 -0.001757611 0.000886552 0.001409402 12 1 -0.000086833 0.000006983 0.000039182 13 1 0.000002344 -0.000035286 -0.000040072 14 1 -0.000250087 0.000070784 0.000262367 15 1 -0.000104086 0.000060381 0.000018135 16 1 -0.000138890 0.000077805 0.000200749 17 8 0.003232380 -0.000405911 -0.001017309 18 16 0.002349853 -0.000951697 -0.002940441 19 8 0.000463490 -0.000854486 -0.000396540 ------------------------------------------------------------------- Cartesian Forces: Max 0.003232380 RMS 0.000856215 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000131 at pt 33 Maximum DWI gradient std dev = 0.008097501 at pt 71 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 2.12575 # 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 -2.552580 -1.173917 -0.224049 2 6 0 -1.475442 -1.395245 0.556532 3 6 0 -0.551085 -0.315431 0.930872 4 6 0 -0.840239 1.037263 0.401262 5 6 0 -2.013690 1.187251 -0.470208 6 6 0 -2.827653 0.152120 -0.758378 7 1 0 1.174865 0.172876 2.120000 8 1 0 -3.244708 -1.973404 -0.487319 9 1 0 -1.250866 -2.387347 0.948150 10 6 0 0.539266 -0.586296 1.684667 11 6 0 -0.042778 2.097271 0.644215 12 1 0 -2.196284 2.184595 -0.871903 13 1 0 -3.701382 0.265384 -1.397206 14 1 0 -0.196582 3.067109 0.190150 15 1 0 0.818172 2.075777 1.299920 16 1 0 0.771278 -1.581504 2.037611 17 8 0 1.875647 1.113922 -0.487509 18 16 0 2.074976 -0.286367 -0.337971 19 8 0 1.795261 -1.408904 -1.153186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348524 0.000000 3 C 2.465121 1.469886 0.000000 4 C 2.865736 2.518866 1.481174 0.000000 5 C 2.434360 2.830758 2.521961 1.469334 0.000000 6 C 1.455867 2.439632 2.873140 2.465371 1.347988 7 H 4.604591 3.453631 2.152062 2.786013 4.231432 8 H 1.089740 2.134056 3.466374 3.954132 3.391967 9 H 2.130943 1.089984 2.186968 3.492227 3.920636 10 C 3.680761 2.446658 1.352938 2.487188 3.782398 11 C 4.213509 3.775961 2.482273 1.348550 2.440198 12 H 3.438934 3.921134 3.493824 2.185447 1.090594 13 H 2.183491 3.395525 3.960008 3.466471 2.134823 14 H 4.869147 4.656428 3.480793 2.139892 2.696631 15 H 4.923917 4.226261 2.780096 2.153236 3.455760 16 H 4.040948 2.697414 2.139266 3.483183 4.659529 17 O 4.991274 4.314596 3.153392 2.858641 3.890067 18 S 4.713279 3.825600 2.916677 3.285870 4.348129 19 O 4.452216 3.690639 3.323299 3.917384 4.659891 6 7 8 9 10 6 C 0.000000 7 H 4.930075 0.000000 8 H 2.182948 5.562127 0.000000 9 H 3.442003 3.716470 2.491450 0.000000 10 C 4.224911 1.081593 4.578215 2.644015 0.000000 11 C 3.675106 2.713649 5.301238 4.654423 2.936469 12 H 2.131307 4.935903 4.305352 5.010894 4.658017 13 H 1.088270 6.013076 2.459394 4.306124 5.310969 14 H 4.039728 3.739221 5.929318 5.606886 4.015274 15 H 4.607503 2.102568 6.008085 4.931950 2.704154 16 H 4.875994 1.802088 4.759937 2.434209 1.081128 17 O 4.808271 2.859329 5.979099 4.908674 3.065127 18 S 4.940120 2.657579 5.582781 4.138774 2.557231 19 O 4.895304 3.687907 5.115010 3.827773 3.210548 11 12 13 14 15 11 C 0.000000 12 H 2.635114 0.000000 13 H 4.572591 2.494922 0.000000 14 H 1.081858 2.430143 4.759515 0.000000 15 H 1.082427 3.716934 5.565823 1.801127 0.000000 16 H 4.017167 5.608493 5.934109 5.095044 3.731232 17 O 2.434775 4.227851 5.714090 2.927165 2.288738 18 S 3.336361 4.963305 5.898536 4.084690 3.137191 19 O 4.347678 5.378176 5.751162 5.080028 4.372120 16 17 18 19 16 H 0.000000 17 O 3.855020 0.000000 18 S 3.003398 1.422288 0.000000 19 O 3.355520 2.610410 1.415240 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5789453 0.7757312 0.6661162 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4448491652 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000504 0.000232 0.000386 Rot= 1.000000 -0.000030 0.000058 -0.000073 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.909675273221E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.69D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.78D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.25D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113237 -0.000197609 -0.000353153 2 6 -0.000068585 0.000057926 -0.000019542 3 6 -0.000557131 0.000329682 0.000470087 4 6 -0.000833313 0.000358515 0.000535702 5 6 -0.000749562 0.000096821 0.000351144 6 6 -0.000201470 -0.000176245 -0.000163504 7 1 -0.000085626 0.000058068 0.000061065 8 1 0.000045577 -0.000029915 -0.000063282 9 1 0.000013492 0.000006322 -0.000012129 10 6 -0.001238126 0.000660061 0.001477712 11 6 -0.001596257 0.000781048 0.001250667 12 1 -0.000089376 0.000007471 0.000044744 13 1 0.000000187 -0.000033449 -0.000035855 14 1 -0.000219225 0.000060369 0.000225441 15 1 -0.000099168 0.000056333 0.000027006 16 1 -0.000122847 0.000076473 0.000177107 17 8 0.003028395 -0.000394417 -0.000890436 18 16 0.002221163 -0.000936436 -0.002676917 19 8 0.000438637 -0.000781019 -0.000405856 ------------------------------------------------------------------- Cartesian Forces: Max 0.003028395 RMS 0.000793265 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000064 at pt 33 Maximum DWI gradient std dev = 0.007245608 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 2.39148 # 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 -2.551543 -1.175595 -0.226846 2 6 0 -1.476101 -1.394820 0.556296 3 6 0 -0.555264 -0.312881 0.934781 4 6 0 -0.846682 1.040429 0.405549 5 6 0 -2.019859 1.188053 -0.467372 6 6 0 -2.829337 0.150800 -0.759646 7 1 0 1.167987 0.179242 2.124684 8 1 0 -3.240512 -1.976623 -0.493569 9 1 0 -1.249569 -2.386837 0.947056 10 6 0 0.529436 -0.580979 1.695981 11 6 0 -0.055427 2.102953 0.653851 12 1 0 -2.204955 2.185601 -0.867410 13 1 0 -3.701774 0.262194 -1.400615 14 1 0 -0.216547 3.075574 0.208613 15 1 0 0.810732 2.079878 1.302430 16 1 0 0.760818 -1.574689 2.053147 17 8 0 1.893450 1.111467 -0.492541 18 16 0 2.081530 -0.289142 -0.345691 19 8 0 1.797844 -1.413428 -1.155691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348312 0.000000 3 C 2.465518 1.470301 0.000000 4 C 2.866572 2.519788 1.482045 0.000000 5 C 2.434619 2.831043 2.522672 1.469737 0.000000 6 C 1.456148 2.439650 2.873584 2.465773 1.347803 7 H 4.604365 3.453797 2.151197 2.784952 4.230699 8 H 1.089710 2.133977 3.466811 3.954926 3.392028 9 H 2.130795 1.090003 2.187122 3.493093 3.920942 10 C 3.680117 2.446099 1.351990 2.487545 3.782655 11 C 4.213679 3.776539 2.482944 1.347848 2.439913 12 H 3.439198 3.921426 3.494536 2.185577 1.090593 13 H 2.183576 3.395411 3.960468 3.466904 2.134712 14 H 4.869729 4.657444 3.481907 2.139549 2.696595 15 H 4.923584 4.226092 2.779642 2.152179 3.455401 16 H 4.040962 2.697540 2.138919 3.483889 4.660249 17 O 5.005917 4.328442 3.172100 2.884430 3.914139 18 S 4.718610 3.833125 2.931357 3.302506 4.360997 19 O 4.453817 3.694586 3.334426 3.930955 4.670797 6 7 8 9 10 6 C 0.000000 7 H 4.929378 0.000000 8 H 2.183069 5.562182 0.000000 9 H 3.442106 3.717008 2.491491 0.000000 10 C 4.224566 1.081420 4.577604 2.643269 0.000000 11 C 3.674704 2.713071 5.301347 4.655121 2.937957 12 H 2.131169 4.935062 4.305374 5.011210 4.658522 13 H 1.088300 6.012419 2.459227 4.306069 5.310648 14 H 4.039616 3.738582 5.929766 5.608062 4.017354 15 H 4.606908 2.101464 6.007778 4.931803 2.704473 16 H 4.876303 1.801993 4.760037 2.434066 1.081002 17 O 4.826897 2.871447 5.991149 4.918246 3.084564 18 S 4.947880 2.675200 5.585122 4.143397 2.581198 19 O 4.900456 3.700565 5.112791 3.828289 3.230149 11 12 13 14 15 11 C 0.000000 12 H 2.634679 0.000000 13 H 4.572206 2.494848 0.000000 14 H 1.081752 2.429741 4.759362 0.000000 15 H 1.082321 3.716685 5.565352 1.800874 0.000000 16 H 4.018624 5.609389 5.934420 5.097303 3.731210 17 O 2.468882 4.253376 5.731700 2.966718 2.309117 18 S 3.359730 4.976996 5.904527 4.112143 3.153329 19 O 4.367378 5.390595 5.754433 5.105902 4.384055 16 17 18 19 16 H 0.000000 17 O 3.870248 0.000000 18 S 3.025117 1.420790 0.000000 19 O 3.376103 2.612280 1.414425 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5712407 0.7714469 0.6632141 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0371643319 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000504 0.000236 0.000378 Rot= 1.000000 -0.000028 0.000058 -0.000075 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.947976798960E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.37D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=9.79D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.49D-09 Max=1.82D-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 0.000123413 -0.000189768 -0.000351010 2 6 -0.000061472 0.000066187 -0.000017036 3 6 -0.000544125 0.000326714 0.000446856 4 6 -0.000812834 0.000338187 0.000512400 5 6 -0.000748679 0.000094957 0.000364902 6 6 -0.000206565 -0.000165423 -0.000139444 7 1 -0.000081498 0.000059461 0.000059506 8 1 0.000047742 -0.000028573 -0.000062939 9 1 0.000014019 0.000007522 -0.000011166 10 6 -0.001107891 0.000647136 0.001291338 11 6 -0.001441613 0.000688909 0.001093851 12 1 -0.000090458 0.000007431 0.000048801 13 1 -0.000002063 -0.000031297 -0.000031095 14 1 -0.000191251 0.000051915 0.000190736 15 1 -0.000093494 0.000052600 0.000031939 16 1 -0.000106753 0.000073204 0.000153547 17 8 0.002813576 -0.000386241 -0.000772881 18 16 0.002080541 -0.000913627 -0.002395796 19 8 0.000409406 -0.000699292 -0.000412509 ------------------------------------------------------------------- Cartesian Forces: Max 0.002813576 RMS 0.000728291 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 25 Maximum DWI gradient std dev = 0.006575062 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 2.65722 # 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 -2.550357 -1.177333 -0.229871 2 6 0 -1.476720 -1.394293 0.556065 3 6 0 -0.559727 -0.310106 0.938794 4 6 0 -0.853551 1.043662 0.410005 5 6 0 -2.026526 1.188936 -0.464159 6 6 0 -2.831241 0.149420 -0.760813 7 1 0 1.160696 0.186040 2.129636 8 1 0 -3.235832 -1.980067 -0.500336 9 1 0 -1.248093 -2.386199 0.945927 10 6 0 0.519873 -0.575322 1.706770 11 6 0 -0.067885 2.108469 0.663029 12 1 0 -2.214490 2.186756 -0.862164 13 1 0 -3.702444 0.258923 -1.403829 14 1 0 -0.235649 3.083456 0.225730 15 1 0 0.802766 2.084173 1.305378 16 1 0 0.750917 -1.567574 2.067830 17 8 0 1.911501 1.108887 -0.497311 18 16 0 2.088231 -0.292124 -0.353201 19 8 0 1.800471 -1.417827 -1.158467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348133 0.000000 3 C 2.465860 1.470653 0.000000 4 C 2.867301 2.520575 1.482781 0.000000 5 C 2.434855 2.831292 2.523273 1.470081 0.000000 6 C 1.456390 2.439660 2.873953 2.466118 1.347650 7 H 4.604126 3.453918 2.150378 2.783854 4.229889 8 H 1.089682 2.133913 3.467189 3.955618 3.392094 9 H 2.130669 1.090019 2.187249 3.493827 3.921211 10 C 3.679580 2.445654 1.351171 2.487771 3.782815 11 C 4.213839 3.776983 2.483438 1.347259 2.439748 12 H 3.439433 3.921682 3.495141 2.185688 1.090589 13 H 2.183647 3.395313 3.960852 3.467276 2.134620 14 H 4.870294 4.658284 3.482779 2.139280 2.696738 15 H 4.923195 4.225785 2.779091 2.151219 3.455085 16 H 4.041055 2.697745 2.138629 3.484431 4.660848 17 O 5.020608 4.342298 3.191067 2.910840 3.938980 18 S 4.723908 3.840627 2.946397 3.319773 4.374595 19 O 4.455315 3.698669 3.346055 3.944980 4.682220 6 7 8 9 10 6 C 0.000000 7 H 4.928651 0.000000 8 H 2.183176 5.562215 0.000000 9 H 3.442192 3.717506 2.491531 0.000000 10 C 4.224237 1.081269 4.577111 2.642700 0.000000 11 C 3.674416 2.712210 5.301456 4.655638 2.938978 12 H 2.131054 4.934128 4.305400 5.011491 4.658888 13 H 1.088327 6.011724 2.459086 4.306027 5.310344 14 H 4.039669 3.737600 5.930221 5.608997 4.018824 15 H 4.606346 2.100101 6.007406 4.931476 2.704451 16 H 4.876591 1.801917 4.760230 2.434102 1.080884 17 O 4.845989 2.883783 6.003055 4.927636 3.103411 18 S 4.956038 2.693222 5.587168 4.147763 2.604501 19 O 4.905828 3.713937 5.110146 3.828833 3.249512 11 12 13 14 15 11 C 0.000000 12 H 2.634436 0.000000 13 H 4.571952 2.494784 0.000000 14 H 1.081653 2.429690 4.759424 0.000000 15 H 1.082237 3.716531 5.564914 1.800698 0.000000 16 H 4.019602 5.610125 5.934722 5.098894 3.730855 17 O 2.502703 4.280038 5.749834 3.005323 2.330271 18 S 3.382959 4.991724 5.910955 4.138855 3.170188 19 O 4.386727 5.403770 5.757931 5.130627 4.396584 16 17 18 19 16 H 0.000000 17 O 3.884629 0.000000 18 S 3.045746 1.419448 0.000000 19 O 3.396024 2.614142 1.413672 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5638449 0.7671208 0.6602423 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6320124331 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000504 0.000239 0.000366 Rot= 1.000000 -0.000027 0.000057 -0.000077 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982962254091E-02 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.62D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.70D-05 Max=7.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.10D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.30D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=1.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000129028 -0.000179350 -0.000341007 2 6 -0.000051928 0.000071276 -0.000018281 3 6 -0.000522128 0.000318499 0.000416722 4 6 -0.000782784 0.000317135 0.000482605 5 6 -0.000738856 0.000091540 0.000370424 6 6 -0.000210452 -0.000152839 -0.000113107 7 1 -0.000076562 0.000059157 0.000056888 8 1 0.000048780 -0.000026561 -0.000061106 9 1 0.000014642 0.000008368 -0.000010746 10 6 -0.000983278 0.000622157 0.001118068 11 6 -0.001298741 0.000610554 0.000945638 12 1 -0.000090223 0.000006869 0.000051392 13 1 -0.000004367 -0.000028981 -0.000026044 14 1 -0.000166869 0.000045104 0.000159647 15 1 -0.000087470 0.000049323 0.000033758 16 1 -0.000091538 0.000068690 0.000131318 17 8 0.002598763 -0.000379920 -0.000666388 18 16 0.001936014 -0.000885399 -0.002113537 19 8 0.000377968 -0.000615622 -0.000416244 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598763 RMS 0.000664411 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 72 Maximum DWI gradient std dev = 0.006075388 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 2.92295 # 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 -2.549040 -1.179121 -0.233081 2 6 0 -1.477272 -1.393673 0.555798 3 6 0 -0.564421 -0.307126 0.942861 4 6 0 -0.860809 1.046968 0.414587 5 6 0 -2.033689 1.189892 -0.460587 6 6 0 -2.833390 0.147995 -0.761838 7 1 0 1.153060 0.193212 2.134804 8 1 0 -3.230716 -1.983701 -0.507527 9 1 0 -1.246391 -2.385451 0.944700 10 6 0 0.510588 -0.569380 1.717019 11 6 0 -0.080201 2.113880 0.671717 12 1 0 -2.224881 2.188043 -0.856205 13 1 0 -3.703448 0.255586 -1.406768 14 1 0 -0.254032 3.090858 0.241520 15 1 0 0.794348 2.088702 1.308602 16 1 0 0.741610 -1.560233 2.081590 17 8 0 1.929794 1.106147 -0.501823 18 16 0 2.095074 -0.295322 -0.360441 19 8 0 1.803127 -1.422057 -1.161532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347980 0.000000 3 C 2.466156 1.470952 0.000000 4 C 2.867938 2.521250 1.483405 0.000000 5 C 2.435070 2.831510 2.523783 1.470376 0.000000 6 C 1.456597 2.439665 2.874257 2.466415 1.347524 7 H 4.603881 3.453999 2.149606 2.782753 4.229042 8 H 1.089657 2.133860 3.467515 3.956225 3.392163 9 H 2.130562 1.090034 2.187355 3.494452 3.921447 10 C 3.679130 2.445298 1.350460 2.487899 3.782903 11 C 4.213986 3.777324 2.483799 1.346761 2.439669 12 H 3.439644 3.921908 3.495659 2.185785 1.090584 13 H 2.183708 3.395229 3.961173 3.467595 2.134544 14 H 4.870834 4.658982 3.483464 2.139069 2.697000 15 H 4.922772 4.225388 2.778490 2.150352 3.454806 16 H 4.041203 2.698003 2.138387 3.484845 4.661345 17 O 5.035337 4.356118 3.210227 2.937818 3.964582 18 S 4.729177 3.848055 2.961697 3.337612 4.388915 19 O 4.456724 3.702843 3.358098 3.959393 4.694119 6 7 8 9 10 6 C 0.000000 7 H 4.927917 0.000000 8 H 2.183271 5.562226 0.000000 9 H 3.442265 3.717958 2.491569 0.000000 10 C 4.223926 1.081138 4.576710 2.642266 0.000000 11 C 3.674212 2.711185 5.301560 4.656018 2.939655 12 H 2.130958 4.933150 4.305430 5.011741 4.659147 13 H 1.088352 6.011014 2.458966 4.305997 5.310058 14 H 4.039833 3.736414 5.930672 5.609742 4.019837 15 H 4.605816 2.098611 6.006990 4.931032 2.704204 16 H 4.876859 1.801858 4.760486 2.434266 1.080774 17 O 4.865551 2.896302 6.014820 4.936784 3.121666 18 S 4.964615 2.711513 5.588944 4.151797 2.627079 19 O 4.911426 3.727936 5.107126 3.829347 3.268604 11 12 13 14 15 11 C 0.000000 12 H 2.634331 0.000000 13 H 4.571791 2.494728 0.000000 14 H 1.081561 2.429880 4.759631 0.000000 15 H 1.082170 3.716450 5.564504 1.800578 0.000000 16 H 4.020227 5.610729 5.935013 5.099982 3.730284 17 O 2.536297 4.307831 5.768518 3.043146 2.352082 18 S 3.406087 5.007483 5.917867 4.164958 3.187658 19 O 4.405744 5.417646 5.761683 5.154305 4.409606 16 17 18 19 16 H 0.000000 17 O 3.898126 0.000000 18 S 3.065188 1.418246 0.000000 19 O 3.415223 2.615928 1.412980 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5567740 0.7627629 0.6572016 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2299055880 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000504 0.000243 0.000352 Rot= 1.000000 -0.000025 0.000055 -0.000080 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101478053511E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.64D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=7.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=3.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.17D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.15D-08 Max=9.32D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=1.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000129985 -0.000166999 -0.000324476 2 6 -0.000040258 0.000073747 -0.000023129 3 6 -0.000493096 0.000306349 0.000381242 4 6 -0.000745656 0.000296065 0.000448009 5 6 -0.000721766 0.000086737 0.000368638 6 6 -0.000213802 -0.000139401 -0.000085474 7 1 -0.000071247 0.000057619 0.000053597 8 1 0.000048738 -0.000024078 -0.000058032 9 1 0.000015422 0.000008926 -0.000010903 10 6 -0.000867721 0.000589531 0.000961164 11 6 -0.001169728 0.000544617 0.000810139 12 1 -0.000088837 0.000005853 0.000052624 13 1 -0.000006705 -0.000026621 -0.000020893 14 1 -0.000146106 0.000039566 0.000132749 15 1 -0.000081417 0.000046481 0.000033350 16 1 -0.000077727 0.000063552 0.000111130 17 8 0.002391049 -0.000374213 -0.000570937 18 16 0.001792766 -0.000853171 -0.001842216 19 8 0.000346106 -0.000534561 -0.000416584 ------------------------------------------------------------------- Cartesian Forces: Max 0.002391049 RMS 0.000603606 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 69 Maximum DWI gradient std dev = 0.005745159 at pt 71 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 3.18869 # 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 -2.547615 -1.180941 -0.236427 2 6 0 -1.477723 -1.392972 0.555450 3 6 0 -0.569286 -0.303961 0.946920 4 6 0 -0.868413 1.050348 0.419246 5 6 0 -2.041336 1.190911 -0.456683 6 6 0 -2.835814 0.146540 -0.762673 7 1 0 1.145137 0.200703 2.140139 8 1 0 -3.225231 -1.987488 -0.515035 9 1 0 -1.244408 -2.384610 0.943291 10 6 0 0.501592 -0.563201 1.726719 11 6 0 -0.092420 2.119236 0.679899 12 1 0 -2.236098 2.189435 -0.849592 13 1 0 -3.704845 0.252200 -1.409343 14 1 0 -0.271844 3.097878 0.256039 15 1 0 0.785536 2.093499 1.311964 16 1 0 0.732912 -1.552727 2.094393 17 8 0 1.948324 1.103224 -0.506073 18 16 0 2.102048 -0.298736 -0.367364 19 8 0 1.805802 -1.426085 -1.164895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347849 0.000000 3 C 2.466412 1.471208 0.000000 4 C 2.868498 2.521830 1.483937 0.000000 5 C 2.435265 2.831700 2.524217 1.470632 0.000000 6 C 1.456777 2.439663 2.874510 2.466672 1.347419 7 H 4.603631 3.454046 2.148884 2.781681 4.228191 8 H 1.089634 2.133817 3.467798 3.956756 3.392231 9 H 2.130470 1.090047 2.187443 3.494987 3.921655 10 C 3.678751 2.445011 1.349842 2.487959 3.782940 11 C 4.214120 3.777587 2.484066 1.346338 2.439647 12 H 3.439833 3.922106 3.496103 2.185871 1.090578 13 H 2.183760 3.395155 3.961442 3.467871 2.134480 14 H 4.871340 4.659563 3.484005 2.138904 2.697331 15 H 4.922334 4.224942 2.777879 2.149571 3.454559 16 H 4.041386 2.698291 2.138184 3.485162 4.661758 17 O 5.050108 4.369854 3.229507 2.965302 3.990929 18 S 4.734427 3.855347 2.977145 3.355953 4.403937 19 O 4.458070 3.707050 3.370454 3.974122 4.706453 6 7 8 9 10 6 C 0.000000 7 H 4.927192 0.000000 8 H 2.183356 5.562216 0.000000 9 H 3.442326 3.718361 2.491603 0.000000 10 C 4.223634 1.081025 4.576381 2.641932 0.000000 11 C 3.674066 2.710095 5.301656 4.656295 2.940094 12 H 2.130876 4.932170 4.305461 5.011963 4.659328 13 H 1.088376 6.010308 2.458865 4.305974 5.309791 14 H 4.040064 3.735142 5.931104 5.610336 4.020523 15 H 4.605317 2.097108 6.006549 4.930523 2.703831 16 H 4.877104 1.801815 4.760780 2.434514 1.080673 17 O 4.885598 2.908968 6.026463 4.945623 3.139326 18 S 4.973633 2.729962 5.590491 4.155413 2.648884 19 O 4.917269 3.742481 5.103801 3.829751 3.287394 11 12 13 14 15 11 C 0.000000 12 H 2.634318 0.000000 13 H 4.571693 2.494678 0.000000 14 H 1.081475 2.430223 4.759924 0.000000 15 H 1.082116 3.716423 5.564119 1.800501 0.000000 16 H 4.020607 5.611225 5.935286 5.100706 3.729602 17 O 2.569718 4.336733 5.787786 3.080358 2.374443 18 S 3.429146 5.024247 5.925307 4.190582 3.205641 19 O 4.424456 5.432159 5.765729 5.177055 4.423035 16 17 18 19 16 H 0.000000 17 O 3.910719 0.000000 18 S 3.083386 1.417168 0.000000 19 O 3.433669 2.617587 1.412350 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5500444 0.7583828 0.6540930 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8313583548 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000505 0.000247 0.000337 Rot= 1.000000 -0.000023 0.000052 -0.000082 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104364402839E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.11D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.56D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.01D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.05D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.12D-08 Max=9.08D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-09 Max=1.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000126656 -0.000153362 -0.000303041 2 6 -0.000026990 0.000074109 -0.000030978 3 6 -0.000459090 0.000291471 0.000342198 4 6 -0.000703798 0.000275409 0.000410251 5 6 -0.000698940 0.000080882 0.000360711 6 6 -0.000217038 -0.000125867 -0.000057467 7 1 -0.000065877 0.000055264 0.000049919 8 1 0.000047714 -0.000021322 -0.000054018 9 1 0.000016357 0.000009269 -0.000011587 10 6 -0.000762909 0.000552947 0.000821667 11 6 -0.001054752 0.000489013 0.000689369 12 1 -0.000086484 0.000004489 0.000052681 13 1 -0.000009070 -0.000024309 -0.000015774 14 1 -0.000128636 0.000034975 0.000110056 15 1 -0.000075541 0.000043960 0.000031501 16 1 -0.000065530 0.000058279 0.000093278 17 8 0.002194733 -0.000368193 -0.000485660 18 16 0.001654030 -0.000817858 -0.001589979 19 8 0.000315165 -0.000459155 -0.000413128 ------------------------------------------------------------------- Cartesian Forces: Max 0.002194733 RMS 0.000547018 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005575979 at pt 71 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 3.45442 # 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 -2.546116 -1.182778 -0.239851 2 6 0 -1.478039 -1.392200 0.554972 3 6 0 -0.574263 -0.300630 0.950903 4 6 0 -0.876318 1.053798 0.423927 5 6 0 -2.049448 1.191982 -0.452479 6 6 0 -2.838547 0.145067 -0.763269 7 1 0 1.136973 0.208473 2.145599 8 1 0 -3.219456 -1.991386 -0.522739 9 1 0 -1.242082 -2.383697 0.941610 10 6 0 0.492890 -0.556824 1.735865 11 6 0 -0.104580 2.124578 0.687570 12 1 0 -2.248101 2.190903 -0.842399 13 1 0 -3.706703 0.248783 -1.411464 14 1 0 -0.289223 3.104599 0.269375 15 1 0 0.776382 2.098589 1.315353 16 1 0 0.724821 -1.545099 2.106233 17 8 0 1.967083 1.100103 -0.510051 18 16 0 2.109142 -0.302367 -0.373932 19 8 0 1.808486 -1.429888 -1.168555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347735 0.000000 3 C 2.466634 1.471427 0.000000 4 C 2.868990 2.522330 1.484391 0.000000 5 C 2.435442 2.831866 2.524587 1.470855 0.000000 6 C 1.456933 2.439658 2.874719 2.466894 1.347331 7 H 4.603379 3.454061 2.148212 2.780660 4.227361 8 H 1.089613 2.133780 3.468042 3.957223 3.392298 9 H 2.130390 1.090060 2.187518 3.495447 3.921837 10 C 3.678427 2.444774 1.349302 2.487974 3.782942 11 C 4.214239 3.777790 2.484267 1.345978 2.439663 12 H 3.440001 3.922279 3.496484 2.185951 1.090571 13 H 2.183806 3.395091 3.961667 3.468110 2.134426 14 H 4.871804 4.660048 3.484438 2.138773 2.697696 15 H 4.921892 4.224477 2.777286 2.148871 3.454342 16 H 4.041586 2.698588 2.138016 3.485407 4.662101 17 O 5.064931 4.383460 3.248828 2.993224 4.017994 18 S 4.739676 3.862443 2.992634 3.374720 4.419629 19 O 4.459385 3.711228 3.383020 3.989094 4.719176 6 7 8 9 10 6 C 0.000000 7 H 4.926489 0.000000 8 H 2.183432 5.562183 0.000000 9 H 3.442377 3.718714 2.491633 0.000000 10 C 4.223362 1.080928 4.576108 2.641672 0.000000 11 C 3.673958 2.709015 5.301741 4.656499 2.940376 12 H 2.130806 4.931216 4.305491 5.012158 4.659451 13 H 1.088398 6.009619 2.458780 4.305957 5.309544 14 H 4.040326 3.733872 5.931506 5.610813 4.020984 15 H 4.604848 2.095680 6.006096 4.929986 2.703408 16 H 4.877324 1.801787 4.761090 2.434809 1.080580 17 O 4.906148 2.921740 6.038017 4.954081 3.156389 18 S 4.983112 2.748473 5.591859 4.158520 2.669880 19 O 4.923378 3.757496 5.100251 3.829949 3.305857 11 12 13 14 15 11 C 0.000000 12 H 2.634366 0.000000 13 H 4.571634 2.494632 0.000000 14 H 1.081397 2.430655 4.760259 0.000000 15 H 1.082073 3.716438 5.563754 1.800455 0.000000 16 H 4.020826 5.611632 5.935538 5.101179 3.728889 17 O 2.603005 4.366701 5.807680 3.117118 2.397257 18 S 3.452161 5.041967 5.933321 4.215853 3.224054 19 O 4.442888 5.447239 5.770118 5.199000 4.436799 16 17 18 19 16 H 0.000000 17 O 3.922404 0.000000 18 S 3.100314 1.416204 0.000000 19 O 3.451353 2.619091 1.411781 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5436725 0.7539899 0.6509186 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4369015119 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000506 0.000252 0.000321 Rot= 1.000000 -0.000022 0.000049 -0.000084 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106979472446E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.50D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.94D-08 Max=6.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.10D-08 Max=8.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-09 Max=1.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000119684 -0.000139051 -0.000278399 2 6 -0.000012757 0.000072870 -0.000040932 3 6 -0.000422189 0.000274847 0.000301436 4 6 -0.000659261 0.000255449 0.000370964 5 6 -0.000671800 0.000074377 0.000347968 6 6 -0.000220317 -0.000112846 -0.000029952 7 1 -0.000060672 0.000052420 0.000046050 8 1 0.000045867 -0.000018478 -0.000049416 9 1 0.000017397 0.000009484 -0.000012690 10 6 -0.000669272 0.000515126 0.000699196 11 6 -0.000952876 0.000441631 0.000583714 12 1 -0.000083360 0.000002910 0.000051771 13 1 -0.000011409 -0.000022116 -0.000010827 14 1 -0.000113967 0.000031073 0.000091244 15 1 -0.000069967 0.000041641 0.000028836 16 1 -0.000054967 0.000053199 0.000077800 17 8 0.002012029 -0.000361341 -0.000409446 18 16 0.001521749 -0.000780167 -0.001361624 19 8 0.000286089 -0.000391029 -0.000405694 ------------------------------------------------------------------- Cartesian Forces: Max 0.002012029 RMS 0.000495181 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005557640 at pt 71 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 3.72016 # 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 -2.544578 -1.184616 -0.243301 2 6 0 -1.478187 -1.391369 0.554313 3 6 0 -0.579296 -0.297155 0.954744 4 6 0 -0.884479 1.057312 0.428574 5 6 0 -2.058002 1.193093 -0.448012 6 6 0 -2.841620 0.143589 -0.763580 7 1 0 1.128611 0.216490 2.151141 8 1 0 -3.213473 -1.995356 -0.530520 9 1 0 -1.239351 -2.382728 0.939565 10 6 0 0.484484 -0.550278 1.744454 11 6 0 -0.116712 2.129934 0.694733 12 1 0 -2.260835 2.192419 -0.834706 13 1 0 -3.709087 0.245351 -1.413041 14 1 0 -0.306291 3.111090 0.281626 15 1 0 0.766928 2.103981 1.318682 16 1 0 0.717325 -1.537380 2.117124 17 8 0 1.986064 1.096777 -0.513737 18 16 0 2.116342 -0.306208 -0.380122 19 8 0 1.811176 -1.433456 -1.172502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347636 0.000000 3 C 2.466826 1.471615 0.000000 4 C 2.869423 2.522763 1.484780 0.000000 5 C 2.435603 2.832010 2.524903 1.471053 0.000000 6 C 1.457070 2.439649 2.874891 2.467088 1.347256 7 H 4.603126 3.454051 2.147591 2.779703 4.226565 8 H 1.089594 2.133748 3.468254 3.957633 3.392363 9 H 2.130319 1.090071 2.187582 3.495843 3.921996 10 C 3.678148 2.444575 1.348830 2.487960 3.782920 11 C 4.214342 3.777949 2.484422 1.345669 2.439701 12 H 3.440151 3.922429 3.496811 2.186024 1.090563 13 H 2.183845 3.395033 3.961856 3.468319 2.134379 14 H 4.872225 4.660454 3.484790 2.138668 2.698069 15 H 4.921457 4.224011 2.776729 2.148244 3.454150 16 H 4.041789 2.698883 2.137875 3.485599 4.662386 17 O 5.079823 4.396889 3.268112 3.021510 4.045746 18 S 4.744944 3.869287 3.008058 3.393832 4.435950 19 O 4.460709 3.715316 3.395690 4.004238 4.732249 6 7 8 9 10 6 C 0.000000 7 H 4.925814 0.000000 8 H 2.183502 5.562128 0.000000 9 H 3.442418 3.719019 2.491659 0.000000 10 C 4.223109 1.080846 4.575877 2.641463 0.000000 11 C 3.673876 2.707992 5.301810 4.656649 2.940559 12 H 2.130745 4.930307 4.305521 5.012329 4.659531 13 H 1.088418 6.008956 2.458708 4.305943 5.309316 14 H 4.040596 3.732658 5.931871 5.611196 4.021294 15 H 4.604408 2.094379 6.005640 4.929446 2.702988 16 H 4.877520 1.801769 4.761401 2.435127 1.080494 17 O 4.927222 2.934571 6.049525 4.962090 3.172847 18 S 4.993069 2.766969 5.593100 4.161031 2.690047 19 O 4.929786 3.772906 5.096565 3.829838 3.323966 11 12 13 14 15 11 C 0.000000 12 H 2.634454 0.000000 13 H 4.571599 2.494590 0.000000 14 H 1.081326 2.431131 4.760607 0.000000 15 H 1.082038 3.716484 5.563409 1.800431 0.000000 16 H 4.020945 5.611964 5.935766 5.101482 3.728200 17 O 2.636187 4.397681 5.828242 3.153561 2.420436 18 S 3.475145 5.060579 5.941949 4.240871 3.242817 19 O 4.461061 5.462815 5.774907 5.220254 4.450833 16 17 18 19 16 H 0.000000 17 O 3.933180 0.000000 18 S 3.115970 1.415342 0.000000 19 O 3.468277 2.620427 1.411269 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5376743 0.7495928 0.6476806 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0470793373 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000509 0.000257 0.000306 Rot= 1.000000 -0.000020 0.000045 -0.000087 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109348178491E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.83D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=8.60D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109947 -0.000124606 -0.000252195 2 6 0.000001657 0.000070496 -0.000051935 3 6 -0.000384209 0.000257328 0.000260664 4 6 -0.000613767 0.000236346 0.000331607 5 6 -0.000641640 0.000067633 0.000331839 6 6 -0.000223512 -0.000100782 -0.000003756 7 1 -0.000055767 0.000049313 0.000042122 8 1 0.000043381 -0.000015689 -0.000044542 9 1 0.000018459 0.000009649 -0.000014074 10 6 -0.000586475 0.000477844 0.000592585 11 6 -0.000862638 0.000400607 0.000492432 12 1 -0.000079665 0.000001243 0.000050142 13 1 -0.000013657 -0.000020093 -0.000006159 14 1 -0.000101597 0.000027677 0.000075812 15 1 -0.000064735 0.000039426 0.000025777 16 1 -0.000045929 0.000048495 0.000064551 17 8 0.001843654 -0.000353431 -0.000341233 18 16 0.001397077 -0.000740589 -0.001159179 19 8 0.000259416 -0.000330869 -0.000394456 ------------------------------------------------------------------- Cartesian Forces: Max 0.001843654 RMS 0.000448203 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005669423 at pt 71 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 3.98589 # 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 -2.543038 -1.186440 -0.246725 2 6 0 -1.478139 -1.390486 0.553430 3 6 0 -0.584332 -0.293557 0.958381 4 6 0 -0.892852 1.060881 0.433136 5 6 0 -2.066972 1.194229 -0.443319 6 6 0 -2.845064 0.142116 -0.763563 7 1 0 1.120086 0.224730 2.156723 8 1 0 -3.207368 -1.999363 -0.538269 9 1 0 -1.236161 -2.381721 0.937070 10 6 0 0.476376 -0.543585 1.752489 11 6 0 -0.128836 2.135321 0.701399 12 1 0 -2.274243 2.193954 -0.826591 13 1 0 -3.712057 0.241920 -1.413992 14 1 0 -0.323143 3.117407 0.292895 15 1 0 0.757214 2.109670 1.321885 16 1 0 0.710410 -1.529588 2.127091 17 8 0 2.005255 1.093244 -0.517108 18 16 0 2.123631 -0.310249 -0.385922 19 8 0 1.813868 -1.436785 -1.176716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347550 0.000000 3 C 2.466992 1.471778 0.000000 4 C 2.869804 2.523139 1.485116 0.000000 5 C 2.435749 2.832134 2.525171 1.471228 0.000000 6 C 1.457190 2.439636 2.875033 2.467255 1.347192 7 H 4.602873 3.454019 2.147018 2.778816 4.225811 8 H 1.089576 2.133722 3.468437 3.957992 3.392426 9 H 2.130256 1.090082 2.187639 3.496186 3.922134 10 C 3.677904 2.444405 1.348415 2.487929 3.782881 11 C 4.214428 3.778072 2.484545 1.345402 2.439755 12 H 3.440285 3.922557 3.497090 2.186095 1.090555 13 H 2.183880 3.394980 3.962014 3.468501 2.134340 14 H 4.872599 4.660794 3.485078 2.138583 2.698437 15 H 4.921031 4.223556 2.776217 2.147685 3.453984 16 H 4.041989 2.699168 2.137758 3.485751 4.662621 17 O 5.094805 4.410102 3.287285 3.050087 4.074147 18 S 4.750251 3.875829 3.023325 3.413213 4.452853 19 O 4.462083 3.719255 3.408368 4.019488 4.745632 6 7 8 9 10 6 C 0.000000 7 H 4.925171 0.000000 8 H 2.183565 5.562053 0.000000 9 H 3.442452 3.719280 2.491681 0.000000 10 C 4.222875 1.080776 4.575678 2.641294 0.000000 11 C 3.673809 2.707052 5.301863 4.656756 2.940682 12 H 2.130692 4.929450 4.305550 5.012476 4.659580 13 H 1.088438 6.008320 2.458649 4.305931 5.309105 14 H 4.040860 3.731534 5.932194 5.611504 4.021506 15 H 4.603995 2.093234 6.005184 4.928917 2.702602 16 H 4.877691 1.801761 4.761703 2.435451 1.080416 17 O 4.948836 2.947408 6.061032 4.969587 3.188691 18 S 5.003517 2.785382 5.594271 4.162873 2.709373 19 O 4.936524 3.788639 5.092830 3.829317 3.341696 11 12 13 14 15 11 C 0.000000 12 H 2.634571 0.000000 13 H 4.571578 2.494551 0.000000 14 H 1.081260 2.431626 4.760949 0.000000 15 H 1.082010 3.716556 5.563084 1.800424 0.000000 16 H 4.021006 5.612233 5.935969 5.101673 3.727566 17 O 2.669274 4.429610 5.849514 3.189792 2.443895 18 S 3.498098 5.080012 5.951225 4.265715 3.261857 19 O 4.478990 5.478823 5.780155 5.240919 4.465072 16 17 18 19 16 H 0.000000 17 O 3.943051 0.000000 18 S 3.130369 1.414573 0.000000 19 O 3.484447 2.621595 1.410813 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5320643 0.7451994 0.6443825 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6624385830 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000512 0.000262 0.000291 Rot= 1.000000 -0.000019 0.000040 -0.000089 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111494726941E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.01D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.89D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.73D-08 Max=6.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=8.36D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098397 -0.000110478 -0.000225833 2 6 0.000015475 0.000067412 -0.000062981 3 6 -0.000346654 0.000239554 0.000221337 4 6 -0.000568669 0.000218224 0.000293431 5 6 -0.000609642 0.000060993 0.000313712 6 6 -0.000226316 -0.000089961 0.000020389 7 1 -0.000051221 0.000046087 0.000038224 8 1 0.000040456 -0.000013054 -0.000039672 9 1 0.000019430 0.000009839 -0.000015576 10 6 -0.000513725 0.000442079 0.000500281 11 6 -0.000782396 0.000364485 0.000414077 12 1 -0.000075594 -0.000000404 0.000048039 13 1 -0.000015722 -0.000018271 -0.000001863 14 1 -0.000091060 0.000024657 0.000063209 15 1 -0.000059834 0.000037245 0.000022565 16 1 -0.000038258 0.000044239 0.000053300 17 8 0.001689304 -0.000344444 -0.000280169 18 16 0.001280636 -0.000699662 -0.000982647 19 8 0.000235390 -0.000278541 -0.000379824 ------------------------------------------------------------------- Cartesian Forces: Max 0.001689304 RMS 0.000405915 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.005890130 at pt 71 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 4.25163 # 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 -2.541531 -1.188237 -0.250081 2 6 0 -1.477875 -1.389562 0.552285 3 6 0 -0.589327 -0.289854 0.961763 4 6 0 -0.901396 1.064495 0.437567 5 6 0 -2.076331 1.195381 -0.438431 6 6 0 -2.848905 0.140657 -0.763184 7 1 0 1.111429 0.233172 2.162303 8 1 0 -3.201215 -2.003375 -0.545894 9 1 0 -1.232471 -2.380687 0.934057 10 6 0 0.468565 -0.536766 1.759972 11 6 0 -0.140959 2.140747 0.707575 12 1 0 -2.288268 2.195484 -0.818122 13 1 0 -3.715665 0.238501 -1.414252 14 1 0 -0.339849 3.123588 0.303274 15 1 0 0.747284 2.115641 1.324901 16 1 0 0.704057 -1.521736 2.136164 17 8 0 2.024642 1.089509 -0.520137 18 16 0 2.130996 -0.314476 -0.391332 19 8 0 1.816562 -1.439878 -1.181172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347474 0.000000 3 C 2.467135 1.471919 0.000000 4 C 2.870139 2.523466 1.485405 0.000000 5 C 2.435881 2.832242 2.525400 1.471385 0.000000 6 C 1.457296 2.439621 2.875148 2.467401 1.347137 7 H 4.602620 3.453971 2.146491 2.777999 4.225101 8 H 1.089560 2.133698 3.468595 3.958307 3.392485 9 H 2.130201 1.090092 2.187690 3.496483 3.922255 10 C 3.677690 2.444257 1.348050 2.487888 3.782830 11 C 4.214497 3.778166 2.484646 1.345172 2.439818 12 H 3.440404 3.922666 3.497327 2.186162 1.090546 13 H 2.183911 3.394932 3.962145 3.468661 2.134306 14 H 4.872929 4.661076 3.485317 2.138512 2.698792 15 H 4.920618 4.223116 2.775753 2.147188 3.453841 16 H 4.042181 2.699439 2.137661 3.485872 4.662813 17 O 5.109892 4.423065 3.306282 3.078883 4.103153 18 S 4.755619 3.882031 3.038359 3.432789 4.470289 19 O 4.463544 3.722998 3.420968 4.034786 4.759293 6 7 8 9 10 6 C 0.000000 7 H 4.924559 0.000000 8 H 2.183623 5.561958 0.000000 9 H 3.442478 3.719505 2.491701 0.000000 10 C 4.222656 1.080717 4.575505 2.641156 0.000000 11 C 3.673753 2.706206 5.301896 4.656829 2.940771 12 H 2.130645 4.928645 4.305578 5.012602 4.659602 13 H 1.088456 6.007713 2.458600 4.305920 5.308909 14 H 4.041110 3.730510 5.932475 5.611747 4.021653 15 H 4.603611 2.092256 6.004733 4.928403 2.702265 16 H 4.877839 1.801760 4.761992 2.435775 1.080344 17 O 4.971001 2.960195 6.072576 4.976518 3.203910 18 S 5.014462 2.803656 5.595422 4.163988 2.727856 19 O 4.943621 3.804620 5.089125 3.828305 3.359022 11 12 13 14 15 11 C 0.000000 12 H 2.634708 0.000000 13 H 4.571566 2.494517 0.000000 14 H 1.081200 2.432127 4.761277 0.000000 15 H 1.081987 3.716651 5.562780 1.800427 0.000000 16 H 4.021032 5.612446 5.936146 5.101790 3.727000 17 O 2.702259 4.462417 5.871523 3.225880 2.467540 18 S 3.521007 5.100191 5.961174 4.290436 3.281095 19 O 4.496680 5.495207 5.785915 5.261075 4.479450 16 17 18 19 16 H 0.000000 17 O 3.952022 0.000000 18 S 3.143544 1.413887 0.000000 19 O 3.499869 2.622607 1.410406 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5268551 0.7408169 0.6410280 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2835117572 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000516 0.000267 0.000276 Rot= 1.000000 -0.000017 0.000036 -0.000091 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113441756135E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=7.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.97D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.85D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.64D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=8.12D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000085961 -0.000097006 -0.000200397 2 6 0.000027991 0.000063969 -0.000073242 3 6 -0.000310676 0.000222008 0.000184568 4 6 -0.000524966 0.000201122 0.000257385 5 6 -0.000576829 0.000054694 0.000294812 6 6 -0.000228329 -0.000080488 0.000041920 7 1 -0.000047050 0.000042823 0.000034418 8 1 0.000037283 -0.000010634 -0.000035008 9 1 0.000020212 0.000010110 -0.000017060 10 6 -0.000450017 0.000408263 0.000420633 11 6 -0.000710539 0.000332177 0.000346887 12 1 -0.000071319 -0.000001962 0.000045685 13 1 -0.000017519 -0.000016663 0.000002000 14 1 -0.000081965 0.000021929 0.000052899 15 1 -0.000055229 0.000035066 0.000019331 16 1 -0.000031775 0.000040433 0.000043788 17 8 0.001548037 -0.000334500 -0.000225583 18 16 0.001172711 -0.000657881 -0.000830607 19 8 0.000214017 -0.000233461 -0.000362429 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548037 RMS 0.000367986 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006211401 at pt 95 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 4.51736 # 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 -2.540087 -1.189997 -0.253336 2 6 0 -1.477381 -1.388600 0.550853 3 6 0 -0.594246 -0.286063 0.964848 4 6 0 -0.910078 1.068145 0.441831 5 6 0 -2.086056 1.196538 -0.433372 6 6 0 -2.853161 0.139216 -0.762416 7 1 0 1.102673 0.241795 2.167837 8 1 0 -3.195083 -2.007366 -0.553327 9 1 0 -1.228258 -2.379633 0.930478 10 6 0 0.461049 -0.529837 1.766904 11 6 0 -0.153079 2.146211 0.713268 12 1 0 -2.302858 2.196992 -0.809352 13 1 0 -3.719946 0.235103 -1.413772 14 1 0 -0.356455 3.129660 0.312840 15 1 0 0.737187 2.121867 1.327670 16 1 0 0.698246 -1.513836 2.144376 17 8 0 2.044207 1.085579 -0.522796 18 16 0 2.138422 -0.318872 -0.396358 19 8 0 1.819262 -1.442742 -1.185838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347407 0.000000 3 C 2.467259 1.472042 0.000000 4 C 2.870434 2.523750 1.485657 0.000000 5 C 2.436002 2.832335 2.525593 1.471526 0.000000 6 C 1.457390 2.439604 2.875239 2.467528 1.347089 7 H 4.602370 3.453912 2.146008 2.777250 4.224431 8 H 1.089544 2.133678 3.468731 3.958580 3.392541 9 H 2.130151 1.090103 2.187736 3.496740 3.922359 10 C 3.677499 2.444129 1.347727 2.487842 3.782768 11 C 4.214547 3.778232 2.484728 1.344972 2.439889 12 H 3.440512 3.922759 3.497527 2.186227 1.090537 13 H 2.183939 3.394887 3.962253 3.468801 2.134277 14 H 4.873216 4.661308 3.485515 2.138452 2.699132 15 H 4.920218 4.222693 2.775334 2.146747 3.453723 16 H 4.042362 2.699695 2.137580 3.485971 4.662966 17 O 5.125096 4.435749 3.325044 3.107830 4.132721 18 S 4.761067 3.887873 3.053102 3.452496 4.488212 19 O 4.465127 3.726511 3.433420 4.050081 4.773208 6 7 8 9 10 6 C 0.000000 7 H 4.923975 0.000000 8 H 2.183677 5.561849 0.000000 9 H 3.442500 3.719702 2.491718 0.000000 10 C 4.222450 1.080669 4.575354 2.641043 0.000000 11 C 3.673706 2.705455 5.301910 4.656871 2.940839 12 H 2.130604 4.927889 4.305606 5.012710 4.659600 13 H 1.088473 6.007131 2.458560 4.305910 5.308724 14 H 4.041345 3.729589 5.932713 5.611935 4.021757 15 H 4.603256 2.091443 6.004287 4.927904 2.701983 16 H 4.877962 1.801764 4.762266 2.436097 1.080278 17 O 4.993720 2.972871 6.084193 4.982843 3.218492 18 S 5.025907 2.821740 5.596599 4.164344 2.745504 19 O 4.951102 3.820772 5.085520 3.826739 3.375919 11 12 13 14 15 11 C 0.000000 12 H 2.634862 0.000000 13 H 4.571561 2.494487 0.000000 14 H 1.081146 2.432626 4.761588 0.000000 15 H 1.081968 3.716770 5.562500 1.800438 0.000000 16 H 4.021041 5.612609 5.936297 5.101859 3.726508 17 O 2.735116 4.496034 5.894286 3.261860 2.491268 18 S 3.543851 5.121044 5.971808 4.315060 3.300445 19 O 4.514124 5.511921 5.792231 5.280780 4.493890 16 17 18 19 16 H 0.000000 17 O 3.960099 0.000000 18 S 3.155531 1.413275 0.000000 19 O 3.514550 2.623478 1.410045 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5220567 0.7364516 0.6376216 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9107998217 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000520 0.000271 0.000262 Rot= 1.000000 -0.000016 0.000031 -0.000093 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115209870964E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=7.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.81D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.56D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=8.03D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073422 -0.000084407 -0.000176637 2 6 0.000038670 0.000060428 -0.000082139 3 6 -0.000277051 0.000205027 0.000151087 4 6 -0.000483324 0.000185045 0.000224086 5 6 -0.000544035 0.000048878 0.000276104 6 6 -0.000229206 -0.000072345 0.000060516 7 1 -0.000043236 0.000039570 0.000030748 8 1 0.000034032 -0.000008450 -0.000030694 9 1 0.000020723 0.000010495 -0.000018410 10 6 -0.000394310 0.000376495 0.000352063 11 6 -0.000645634 0.000302893 0.000289086 12 1 -0.000066980 -0.000003396 0.000043267 13 1 -0.000018969 -0.000015268 0.000005390 14 1 -0.000073990 0.000019435 0.000044404 15 1 -0.000050869 0.000032872 0.000016112 16 1 -0.000026314 0.000037039 0.000035760 17 8 0.001418588 -0.000323759 -0.000176942 18 16 0.001073318 -0.000615748 -0.000700799 19 8 0.000195164 -0.000194803 -0.000343002 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418588 RMS 0.000333999 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 37 Maximum DWI gradient std dev = 0.006624889 at pt 95 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 4.78309 # 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 -2.538731 -1.191713 -0.256470 2 6 0 -1.476657 -1.387605 0.549119 3 6 0 -0.599065 -0.282200 0.967609 4 6 0 -0.918865 1.071821 0.445901 5 6 0 -2.096125 1.197695 -0.428158 6 6 0 -2.857842 0.137799 -0.761245 7 1 0 1.093848 0.250575 2.173284 8 1 0 -3.189022 -2.011316 -0.560521 9 1 0 -1.223514 -2.378561 0.926304 10 6 0 0.453824 -0.522817 1.773292 11 6 0 -0.165183 2.151705 0.718475 12 1 0 -2.317970 2.198463 -0.800311 13 1 0 -3.724923 0.231733 -1.412519 14 1 0 -0.372981 3.135636 0.321653 15 1 0 0.726983 2.128313 1.330125 16 1 0 0.692954 -1.505899 2.151759 17 8 0 2.063926 1.081465 -0.525058 18 16 0 2.145899 -0.323418 -0.401013 19 8 0 1.821971 -1.445385 -1.190684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347348 0.000000 3 C 2.467365 1.472149 0.000000 4 C 2.870693 2.523997 1.485875 0.000000 5 C 2.436112 2.832417 2.525756 1.471654 0.000000 6 C 1.457474 2.439587 2.875311 2.467637 1.347048 7 H 4.602122 3.453844 2.145566 2.776564 4.223797 8 H 1.089530 2.133661 3.468848 3.958817 3.392594 9 H 2.130108 1.090112 2.187779 3.496961 3.922451 10 C 3.677327 2.444016 1.347441 2.487792 3.782695 11 C 4.214580 3.778275 2.484796 1.344798 2.439967 12 H 3.440609 3.922837 3.497694 2.186290 1.090528 13 H 2.183964 3.394846 3.962338 3.468925 2.134252 14 H 4.873463 4.661496 3.485681 2.138400 2.699455 15 H 4.919831 4.222283 2.774958 2.146355 3.453628 16 H 4.042532 2.699937 2.137513 3.486051 4.663084 17 O 5.140421 4.448133 3.343524 3.136861 4.162802 18 S 4.766611 3.893347 3.067515 3.472280 4.506582 19 O 4.466859 3.729772 3.445670 4.065332 4.787358 6 7 8 9 10 6 C 0.000000 7 H 4.923417 0.000000 8 H 2.183727 5.561728 0.000000 9 H 3.442516 3.719877 2.491734 0.000000 10 C 4.222253 1.080629 4.575220 2.640954 0.000000 11 C 3.673664 2.704797 5.301903 4.656884 2.940897 12 H 2.130569 4.927174 4.305632 5.012802 4.659575 13 H 1.088490 6.006571 2.458528 4.305900 5.308546 14 H 4.041563 3.728767 5.932911 5.612074 4.021833 15 H 4.602928 2.090791 6.003846 4.927416 2.701759 16 H 4.878062 1.801771 4.762525 2.436417 1.080218 17 O 5.016981 2.985378 6.095902 4.988536 3.232424 18 S 5.037848 2.839592 5.597841 4.163931 2.762333 19 O 4.958986 3.837020 5.082070 3.824583 3.392362 11 12 13 14 15 11 C 0.000000 12 H 2.635032 0.000000 13 H 4.571562 2.494462 0.000000 14 H 1.081095 2.433122 4.761882 0.000000 15 H 1.081953 3.716910 5.562246 1.800454 0.000000 16 H 4.021041 5.612725 5.936420 5.101897 3.726089 17 O 2.767800 4.530393 5.917804 3.297734 2.514958 18 S 3.566593 5.142514 5.983133 4.339591 3.319811 19 O 4.531306 5.528936 5.799135 5.300069 4.508303 16 17 18 19 16 H 0.000000 17 O 3.967288 0.000000 18 S 3.166379 1.412729 0.000000 19 O 3.528495 2.624228 1.409724 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5176764 0.7321085 0.6341681 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.5447568163 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000524 0.000275 0.000247 Rot= 1.000000 -0.000014 0.000026 -0.000094 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116817452694E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.48D-08 Max=6.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.09D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061363 -0.000072778 -0.000154991 2 6 0.000047201 0.000056963 -0.000089340 3 6 -0.000246246 0.000188791 0.000121267 4 6 -0.000444121 0.000169952 0.000193851 5 6 -0.000511878 0.000043597 0.000258248 6 6 -0.000228706 -0.000065418 0.000076090 7 1 -0.000039748 0.000036364 0.000027259 8 1 0.000030836 -0.000006497 -0.000026799 9 1 0.000020919 0.000011002 -0.000019561 10 6 -0.000345616 0.000346711 0.000293130 11 6 -0.000586448 0.000276057 0.000239001 12 1 -0.000062681 -0.000004704 0.000040923 13 1 -0.000020029 -0.000014071 0.000008304 14 1 -0.000066888 0.000017137 0.000037340 15 1 -0.000046718 0.000030664 0.000012925 16 1 -0.000021722 0.000034003 0.000028990 17 8 0.001299596 -0.000312380 -0.000133771 18 16 0.000982273 -0.000573740 -0.000590589 19 8 0.000178614 -0.000161655 -0.000322276 ------------------------------------------------------------------- Cartesian Forces: Max 0.001299596 RMS 0.000303509 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.007145163 at pt 95 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 5.04883 # 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 -2.537483 -1.193378 -0.259469 2 6 0 -1.475707 -1.386578 0.547075 3 6 0 -0.603767 -0.278278 0.970030 4 6 0 -0.927732 1.075514 0.449761 5 6 0 -2.106522 1.198846 -0.422794 6 6 0 -2.862953 0.136407 -0.759661 7 1 0 1.084982 0.259486 2.178605 8 1 0 -3.183076 -2.015208 -0.567449 9 1 0 -1.218251 -2.377471 0.921526 10 6 0 0.446884 -0.515723 1.779143 11 6 0 -0.177248 2.157218 0.723188 12 1 0 -2.333574 2.199891 -0.791012 13 1 0 -3.730604 0.228393 -1.410480 14 1 0 -0.389430 3.141521 0.329752 15 1 0 0.716740 2.134939 1.332191 16 1 0 0.688158 -1.497936 2.158345 17 8 0 2.083770 1.077177 -0.526899 18 16 0 2.153419 -0.328094 -0.405313 19 8 0 1.824696 -1.447814 -1.195681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347296 0.000000 3 C 2.467455 1.472243 0.000000 4 C 2.870919 2.524211 1.486064 0.000000 5 C 2.436214 2.832488 2.525891 1.471770 0.000000 6 C 1.457550 2.439568 2.875364 2.467732 1.347013 7 H 4.601877 3.453773 2.145161 2.775936 4.223194 8 H 1.089517 2.133647 3.468948 3.959022 3.392644 9 H 2.130069 1.090122 2.187819 3.497151 3.922532 10 C 3.677172 2.443918 1.347186 2.487742 3.782611 11 C 4.214595 3.778293 2.484852 1.344646 2.440051 12 H 3.440697 3.922904 3.497832 2.186351 1.090518 13 H 2.183987 3.394807 3.962405 3.469034 2.134232 14 H 4.873671 4.661643 3.485818 2.138354 2.699763 15 H 4.919455 4.221885 2.774620 2.146009 3.453556 16 H 4.042689 2.700167 2.137458 3.486116 4.663169 17 O 5.155862 4.460200 3.361682 3.165914 4.193350 18 S 4.772269 3.898460 3.081578 3.492100 4.525368 19 O 4.468762 3.732776 3.457680 4.080506 4.801733 6 7 8 9 10 6 C 0.000000 7 H 4.922880 0.000000 8 H 2.183774 5.561598 0.000000 9 H 3.442530 3.720037 2.491750 0.000000 10 C 4.222063 1.080597 4.575101 2.640887 0.000000 11 C 3.673626 2.704228 5.301875 4.656868 2.940951 12 H 2.130538 4.926492 4.305659 5.012881 4.659528 13 H 1.088506 6.006028 2.458503 4.305891 5.308371 14 H 4.041764 3.728039 5.933067 5.612166 4.021889 15 H 4.602627 2.090297 6.003409 4.926934 2.701592 16 H 4.878137 1.801781 4.762769 2.436739 1.080162 17 O 5.040764 2.997657 6.107713 4.993583 3.245698 18 S 5.050279 2.857174 5.599180 4.162764 2.778366 19 O 4.967286 3.853292 5.078818 3.821826 3.408334 11 12 13 14 15 11 C 0.000000 12 H 2.635216 0.000000 13 H 4.571569 2.494441 0.000000 14 H 1.081049 2.433614 4.762160 0.000000 15 H 1.081940 3.717072 5.562016 1.800473 0.000000 16 H 4.021039 5.612798 5.936512 5.101913 3.725739 17 O 2.800251 4.565432 5.942061 3.333479 2.538473 18 S 3.589192 5.164551 5.995145 4.364016 3.339087 19 O 4.548197 5.546236 5.806648 5.318957 4.522591 16 17 18 19 16 H 0.000000 17 O 3.973598 0.000000 18 S 3.176140 1.412240 0.000000 19 O 3.541712 2.624876 1.409437 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5137194 0.7277915 0.6306726 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.1857804881 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000528 0.000279 0.000233 Rot= 1.000000 -0.000013 0.000021 -0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118280668452E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.20D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.75D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.42D-08 Max=6.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.89D-09 Max=8.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050152 -0.000062148 -0.000135616 2 6 0.000053495 0.000053666 -0.000094766 3 6 -0.000218441 0.000173394 0.000095171 4 6 -0.000407518 0.000155780 0.000166721 5 6 -0.000480765 0.000038849 0.000241648 6 6 -0.000226740 -0.000059543 0.000088749 7 1 -0.000036557 0.000033226 0.000023959 8 1 0.000027785 -0.000004753 -0.000023348 9 1 0.000020787 0.000011622 -0.000020483 10 6 -0.000303064 0.000318786 0.000242603 11 6 -0.000531986 0.000251263 0.000195213 12 1 -0.000058487 -0.000005903 0.000038743 13 1 -0.000020688 -0.000013051 0.000010774 14 1 -0.000060467 0.000015009 0.000031387 15 1 -0.000042747 0.000028447 0.000009771 16 1 -0.000017872 0.000031275 0.000023283 17 8 0.001189777 -0.000300469 -0.000095615 18 16 0.000899204 -0.000532301 -0.000497285 19 8 0.000164133 -0.000133149 -0.000300909 ------------------------------------------------------------------- Cartesian Forces: Max 0.001189777 RMS 0.000276087 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 43 Maximum DWI gradient std dev = 0.007788611 at pt 143 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 5.31456 # 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 -2.536358 -1.194990 -0.262329 2 6 0 -1.474545 -1.385520 0.544724 3 6 0 -0.608344 -0.274311 0.972103 4 6 0 -0.936659 1.079214 0.453397 5 6 0 -2.117236 1.199988 -0.417275 6 6 0 -2.868494 0.135041 -0.757659 7 1 0 1.076102 0.268504 2.183765 8 1 0 -3.177272 -2.019031 -0.574105 9 1 0 -1.212491 -2.376357 0.916146 10 6 0 0.440221 -0.508574 1.784464 11 6 0 -0.189242 2.162732 0.727386 12 1 0 -2.349649 2.201274 -0.781446 13 1 0 -3.736989 0.225086 -1.407649 14 1 0 -0.405787 3.147315 0.337156 15 1 0 0.706537 2.141701 1.333777 16 1 0 0.683831 -1.489960 2.164165 17 8 0 2.103705 1.072729 -0.528295 18 16 0 2.160981 -0.332881 -0.409277 19 8 0 1.827445 -1.450036 -1.200802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347250 0.000000 3 C 2.467531 1.472325 0.000000 4 C 2.871115 2.524396 1.486229 0.000000 5 C 2.436307 2.832551 2.526002 1.471876 0.000000 6 C 1.457618 2.439550 2.875401 2.467814 1.346983 7 H 4.601636 3.453700 2.144791 2.775361 4.222615 8 H 1.089504 2.133634 3.469035 3.959196 3.392692 9 H 2.130036 1.090131 2.187857 3.497311 3.922603 10 C 3.677030 2.443833 1.346958 2.487691 3.782516 11 C 4.214592 3.778287 2.484897 1.344512 2.440140 12 H 3.440778 3.922960 3.497942 2.186411 1.090508 13 H 2.184008 3.394770 3.962454 3.469131 2.134215 14 H 4.873841 4.661751 3.485931 2.138312 2.700057 15 H 4.919088 4.221493 2.774317 2.145703 3.453506 16 H 4.042833 2.700386 2.137412 3.486169 4.663222 17 O 5.171409 4.471939 3.379486 3.194930 4.224318 18 S 4.778056 3.903231 3.095287 3.511921 4.544545 19 O 4.470856 3.735527 3.469425 4.095577 4.816332 6 7 8 9 10 6 C 0.000000 7 H 4.922360 0.000000 8 H 2.183819 5.561461 0.000000 9 H 3.442541 3.720188 2.491765 0.000000 10 C 4.221875 1.080571 4.574996 2.640842 0.000000 11 C 3.673592 2.703745 5.301825 4.656822 2.941005 12 H 2.130512 4.925834 4.305685 5.012948 4.659457 13 H 1.088521 6.005496 2.458484 4.305882 5.308194 14 H 4.041948 3.727400 5.933183 5.612214 4.021934 15 H 4.602351 2.089958 6.002973 4.926452 2.701481 16 H 4.878187 1.801792 4.762999 2.437065 1.080110 17 O 5.065040 3.009654 6.119625 4.997976 3.258306 18 S 5.063195 2.874455 5.600645 4.160871 2.793633 19 O 4.976012 3.869520 5.075796 3.818475 3.423822 11 12 13 14 15 11 C 0.000000 12 H 2.635415 0.000000 13 H 4.571581 2.494426 0.000000 14 H 1.081006 2.434104 4.762423 0.000000 15 H 1.081930 3.717255 5.561812 1.800493 0.000000 16 H 4.021038 5.612827 5.936572 5.101916 3.725456 17 O 2.832393 4.601093 5.967032 3.369045 2.561659 18 S 3.611597 5.187121 6.007838 4.388305 3.358155 19 O 4.564759 5.563815 5.814787 5.337441 4.536640 16 17 18 19 16 H 0.000000 17 O 3.979040 0.000000 18 S 3.184871 1.411802 0.000000 19 O 3.554216 2.625439 1.409182 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5101895 0.7235032 0.6271401 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8342119523 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000531 0.000282 0.000217 Rot= 1.000000 -0.000011 0.000015 -0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119613624659E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.35D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.78D-09 Max=8.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039969 -0.000052466 -0.000118489 2 6 0.000057631 0.000050562 -0.000098519 3 6 -0.000193602 0.000158849 0.000072651 4 6 -0.000373491 0.000142453 0.000142548 5 6 -0.000450931 0.000034599 0.000226483 6 6 -0.000223378 -0.000054551 0.000098779 7 1 -0.000033635 0.000030180 0.000020884 8 1 0.000024932 -0.000003189 -0.000020327 9 1 0.000020345 0.000012333 -0.000021167 10 6 -0.000265898 0.000292574 0.000199381 11 6 -0.000481475 0.000228204 0.000156540 12 1 -0.000054434 -0.000007019 0.000036777 13 1 -0.000020961 -0.000012185 0.000012844 14 1 -0.000054589 0.000013037 0.000026304 15 1 -0.000038942 0.000026238 0.000006642 16 1 -0.000014659 0.000028809 0.000018483 17 8 0.001088004 -0.000288119 -0.000062017 18 16 0.000823619 -0.000491823 -0.000418342 19 8 0.000151496 -0.000108486 -0.000279454 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088004 RMS 0.000251340 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 = 0.000000026 at pt 45 Maximum DWI gradient std dev = 0.008572060 at pt 143 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 5.58029 # 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 -2.535368 -1.196545 -0.265050 2 6 0 -1.473187 -1.384431 0.542069 3 6 0 -0.612793 -0.270311 0.973828 4 6 0 -0.945627 1.082911 0.456802 5 6 0 -2.128260 1.201120 -0.411593 6 6 0 -2.874463 0.133703 -0.755239 7 1 0 1.067227 0.277598 2.188735 8 1 0 -3.171635 -2.022775 -0.580491 9 1 0 -1.206265 -2.375215 0.910174 10 6 0 0.433823 -0.501387 1.789270 11 6 0 -0.201127 2.168227 0.731040 12 1 0 -2.366181 2.202610 -0.771592 13 1 0 -3.744074 0.221815 -1.404023 14 1 0 -0.422022 3.153008 0.343868 15 1 0 0.696461 2.148550 1.334783 16 1 0 0.679945 -1.481985 2.169253 17 8 0 2.123696 1.068133 -0.529223 18 16 0 2.168584 -0.337760 -0.412920 19 8 0 1.830228 -1.452054 -1.206024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347208 0.000000 3 C 2.467595 1.472398 0.000000 4 C 2.871284 2.524553 1.486373 0.000000 5 C 2.436393 2.832607 2.526092 1.471973 0.000000 6 C 1.457680 2.439531 2.875422 2.467884 1.346956 7 H 4.601397 3.453629 2.144451 2.774834 4.222054 8 H 1.089493 2.133624 3.469108 3.959341 3.392737 9 H 2.130007 1.090139 2.187894 3.497445 3.922667 10 C 3.676897 2.443760 1.346754 2.487641 3.782406 11 C 4.214567 3.778257 2.484931 1.344395 2.440235 12 H 3.440852 3.923009 3.498027 2.186470 1.090498 13 H 2.184028 3.394735 3.962485 3.469217 2.134201 14 H 4.873974 4.661821 3.486023 2.138274 2.700339 15 H 4.918724 4.221104 2.774044 2.145434 3.453476 16 H 4.042962 2.700597 2.137374 3.486211 4.663243 17 O 5.187045 4.483336 3.396905 3.223849 4.255661 18 S 4.783989 3.907688 3.108646 3.531718 4.564102 19 O 4.473159 3.738041 3.480894 4.110524 4.831157 6 7 8 9 10 6 C 0.000000 7 H 4.921851 0.000000 8 H 2.183861 5.561321 0.000000 9 H 3.442551 3.720336 2.491782 0.000000 10 C 4.221685 1.080552 4.574901 2.640820 0.000000 11 C 3.673560 2.703346 5.301749 4.656744 2.941064 12 H 2.130491 4.925190 4.305712 5.013005 4.659360 13 H 1.088535 6.004969 2.458471 4.305874 5.308010 14 H 4.042116 3.726846 5.933257 5.612218 4.021973 15 H 4.602096 2.089776 6.002532 4.925962 2.701426 16 H 4.878209 1.801804 4.763215 2.437402 1.080062 17 O 5.089777 3.021319 6.131629 5.001714 3.270241 18 S 5.076592 2.891412 5.602259 4.158294 2.808170 19 O 4.985173 3.885647 5.073032 3.814552 3.438823 11 12 13 14 15 11 C 0.000000 12 H 2.635630 0.000000 13 H 4.571596 2.494415 0.000000 14 H 1.080967 2.434596 4.762672 0.000000 15 H 1.081922 3.717460 5.561629 1.800514 0.000000 16 H 4.021044 5.612815 5.936597 5.101914 3.725238 17 O 2.864136 4.637324 5.992684 3.404361 2.584341 18 S 3.633752 5.210204 6.021208 4.412418 3.376885 19 O 4.580945 5.581679 5.823563 5.355500 4.550326 16 17 18 19 16 H 0.000000 17 O 3.983628 0.000000 18 S 3.192635 1.411409 0.000000 19 O 3.566026 2.625933 1.408953 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5070901 0.7192451 0.6235756 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4903449040 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000533 0.000283 0.000201 Rot= 1.000000 -0.000009 0.000010 -0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120828615383E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.23D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.10D-05 Max=7.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.30D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.69D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030836 -0.000043659 -0.000103444 2 6 0.000059818 0.000047634 -0.000100810 3 6 -0.000171573 0.000145138 0.000053415 4 6 -0.000341933 0.000129910 0.000121038 5 6 -0.000422468 0.000030803 0.000212792 6 6 -0.000218791 -0.000050277 0.000106547 7 1 -0.000030956 0.000027244 0.000018050 8 1 0.000022297 -0.000001779 -0.000017705 9 1 0.000019629 0.000013108 -0.000021642 10 6 -0.000233472 0.000267950 0.000162522 11 6 -0.000434324 0.000206648 0.000122041 12 1 -0.000050529 -0.000008089 0.000035040 13 1 -0.000020889 -0.000011451 0.000014579 14 1 -0.000049151 0.000011206 0.000021907 15 1 -0.000035313 0.000024050 0.000003543 16 1 -0.000011993 0.000026567 0.000014457 17 8 0.000993379 -0.000275383 -0.000032514 18 16 0.000754927 -0.000452639 -0.000351497 19 8 0.000140507 -0.000086979 -0.000258320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993379 RMS 0.000228928 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 47 Maximum DWI gradient std dev = 0.009520908 at pt 143 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 5.84603 # 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 -2.534526 -1.198041 -0.267636 2 6 0 -1.471653 -1.383311 0.539115 3 6 0 -0.617116 -0.266289 0.975207 4 6 0 -0.954617 1.086597 0.459969 5 6 0 -2.139590 1.202242 -0.405729 6 6 0 -2.880858 0.132395 -0.752396 7 1 0 1.058375 0.286740 2.193494 8 1 0 -3.166183 -2.026432 -0.586620 9 1 0 -1.199607 -2.374042 0.903619 10 6 0 0.427675 -0.494183 1.793575 11 6 0 -0.212857 2.173683 0.734111 12 1 0 -2.383166 2.203901 -0.761416 13 1 0 -3.751858 0.218583 -1.399598 14 1 0 -0.438095 3.158587 0.349870 15 1 0 0.686606 2.155436 1.335092 16 1 0 0.676465 -1.474025 2.173644 17 8 0 2.143702 1.063403 -0.529657 18 16 0 2.176234 -0.342713 -0.416260 19 8 0 1.833057 -1.453867 -1.211327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347172 0.000000 3 C 2.467647 1.472463 0.000000 4 C 2.871427 2.524685 1.486499 0.000000 5 C 2.436473 2.832658 2.526161 1.472062 0.000000 6 C 1.457738 2.439514 2.875429 2.467942 1.346934 7 H 4.601160 3.453560 2.144140 2.774350 4.221502 8 H 1.089482 2.133616 3.469171 3.959460 3.392779 9 H 2.129982 1.090147 2.187931 3.497552 3.922724 10 C 3.676771 2.443699 1.346570 2.487590 3.782281 11 C 4.214519 3.778200 2.484958 1.344291 2.440334 12 H 3.440922 3.923051 3.498090 2.186527 1.090488 13 H 2.184046 3.394703 3.962499 3.469292 2.134190 14 H 4.874069 4.661855 3.486097 2.138237 2.700611 15 H 4.918357 4.220709 2.773799 2.145197 3.453464 16 H 4.043078 2.700801 2.137342 3.486244 4.663232 17 O 5.202750 4.494383 3.413915 3.252612 4.287333 18 S 4.790087 3.911862 3.121670 3.551469 4.584029 19 O 4.475688 3.740338 3.492079 4.125326 4.846217 6 7 8 9 10 6 C 0.000000 7 H 4.921347 0.000000 8 H 2.183901 5.561177 0.000000 9 H 3.442560 3.720486 2.491800 0.000000 10 C 4.221489 1.080536 4.574815 2.640821 0.000000 11 C 3.673526 2.703032 5.301644 4.656630 2.941131 12 H 2.130474 4.924551 4.305739 5.013055 4.659235 13 H 1.088548 6.004439 2.458463 4.305868 5.307814 14 H 4.042267 3.726376 5.933287 5.612176 4.022011 15 H 4.601859 2.089758 6.002080 4.925457 2.701432 16 H 4.878201 1.801816 4.763418 2.437753 1.080018 17 O 5.114939 3.032605 6.143712 5.004800 3.281499 18 S 5.090471 2.908029 5.604047 4.155078 2.822016 19 O 4.994781 3.901621 5.070551 3.810087 3.453336 11 12 13 14 15 11 C 0.000000 12 H 2.635860 0.000000 13 H 4.571614 2.494410 0.000000 14 H 1.080930 2.435094 4.762907 0.000000 15 H 1.081917 3.717687 5.561464 1.800535 0.000000 16 H 4.021059 5.612759 5.936583 5.101910 3.725085 17 O 2.895377 4.674076 6.018982 3.439337 2.606331 18 S 3.655592 5.233784 6.035252 4.436301 3.395139 19 O 4.596695 5.599841 5.832992 5.373099 4.563515 16 17 18 19 16 H 0.000000 17 O 3.987376 0.000000 18 S 3.199497 1.411055 0.000000 19 O 3.577170 2.626370 1.408746 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5044255 0.7150179 0.6199840 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1544457543 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000534 0.000284 0.000184 Rot= 1.000000 -0.000007 0.000005 -0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121936418174E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.07D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.06D-05 Max=7.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.24D-08 Max=6.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.60D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022678 -0.000035621 -0.000090258 2 6 0.000060333 0.000044840 -0.000101914 3 6 -0.000152096 0.000132195 0.000037088 4 6 -0.000312670 0.000118112 0.000101872 5 6 -0.000395378 0.000027425 0.000200514 6 6 -0.000213227 -0.000046615 0.000112458 7 1 -0.000028505 0.000024435 0.000015469 8 1 0.000019878 -0.000000498 -0.000015434 9 1 0.000018680 0.000013934 -0.000021941 10 6 -0.000205250 0.000244809 0.000131209 11 6 -0.000390119 0.000186412 0.000090963 12 1 -0.000046772 -0.000009135 0.000033544 13 1 -0.000020519 -0.000010831 0.000016048 14 1 -0.000044076 0.000009508 0.000018057 15 1 -0.000031883 0.000021900 0.000000480 16 1 -0.000009797 0.000024512 0.000011092 17 8 0.000905206 -0.000262311 -0.000006656 18 16 0.000692524 -0.000414988 -0.000294755 19 8 0.000130991 -0.000068085 -0.000237834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905206 RMS 0.000208569 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 47 Maximum DWI gradient std dev = 0.010661459 at pt 143 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 6.11176 # 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 -2.533844 -1.199475 -0.270091 2 6 0 -1.469962 -1.382162 0.535865 3 6 0 -0.621316 -0.262258 0.976242 4 6 0 -0.963613 1.090260 0.462889 5 6 0 -2.151225 1.203352 -0.399663 6 6 0 -2.887683 0.131119 -0.749123 7 1 0 1.049555 0.295901 2.198025 8 1 0 -3.160934 -2.029991 -0.592505 9 1 0 -1.192552 -2.372834 0.896487 10 6 0 0.421761 -0.486981 1.797396 11 6 0 -0.224379 2.179072 0.736549 12 1 0 -2.400603 2.205152 -0.750876 13 1 0 -3.760340 0.215396 -1.394362 14 1 0 -0.453952 3.164035 0.355129 15 1 0 0.677074 2.162305 1.334578 16 1 0 0.673354 -1.466095 2.177375 17 8 0 2.163681 1.058554 -0.529574 18 16 0 2.183934 -0.347720 -0.419310 19 8 0 1.835945 -1.455472 -1.216698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347139 0.000000 3 C 2.467688 1.472520 0.000000 4 C 2.871545 2.524794 1.486608 0.000000 5 C 2.436548 2.832705 2.526213 1.472144 0.000000 6 C 1.457791 2.439497 2.875422 2.467989 1.346914 7 H 4.600923 3.453497 2.143853 2.773905 4.220953 8 H 1.089472 2.133609 3.469223 3.959551 3.392818 9 H 2.129962 1.090154 2.187967 3.497633 3.922775 10 C 3.676649 2.443650 1.346404 2.487541 3.782136 11 C 4.214443 3.778113 2.484976 1.344198 2.440439 12 H 3.440987 3.923087 3.498130 2.186584 1.090478 13 H 2.184065 3.394672 3.962497 3.469358 2.134182 14 H 4.874123 4.661850 3.486155 2.138202 2.700875 15 H 4.917980 4.220303 2.773577 2.144989 3.453470 16 H 4.043179 2.701001 2.137315 3.486270 4.663188 17 O 5.218503 4.505066 3.430487 3.281152 4.319289 18 S 4.796372 3.915787 3.134374 3.571151 4.604326 19 O 4.478466 3.742443 3.502982 4.139963 4.861524 6 7 8 9 10 6 C 0.000000 7 H 4.920842 0.000000 8 H 2.183939 5.561030 0.000000 9 H 3.442569 3.720644 2.491820 0.000000 10 C 4.221283 1.080525 4.574736 2.640849 0.000000 11 C 3.673489 2.702805 5.301505 4.656478 2.941213 12 H 2.130461 4.923906 4.305766 5.013097 4.659078 13 H 1.088561 6.003900 2.458460 4.305863 5.307600 14 H 4.042401 3.725989 5.933268 5.612086 4.022055 15 H 4.601633 2.089916 6.001608 4.924927 2.701501 16 H 4.878163 1.801828 4.763610 2.438125 1.079975 17 O 5.140488 3.043470 6.155859 5.007232 3.292075 18 S 5.104837 2.924296 5.606036 4.151273 2.835213 19 O 5.004853 3.917403 5.068381 3.805115 3.467370 11 12 13 14 15 11 C 0.000000 12 H 2.636108 0.000000 13 H 4.571632 2.494411 0.000000 14 H 1.080896 2.435602 4.763128 0.000000 15 H 1.081914 3.717936 5.561314 1.800556 0.000000 16 H 4.021088 5.612657 5.936528 5.101912 3.724998 17 O 2.925997 4.711300 6.045891 3.473867 2.627420 18 S 3.677045 5.257858 6.049977 4.459890 3.412768 19 O 4.611943 5.618318 5.843096 5.390186 4.576058 16 17 18 19 16 H 0.000000 17 O 3.990301 0.000000 18 S 3.205525 1.410736 0.000000 19 O 3.587682 2.626762 1.408559 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5022020 0.7108217 0.6163697 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8267806313 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000535 0.000284 0.000166 Rot= 1.000000 -0.000005 -0.000001 -0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122946598527E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.25D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=7.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.76D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.53D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015384 -0.000028258 -0.000078684 2 6 0.000059454 0.000042142 -0.000102107 3 6 -0.000134899 0.000119968 0.000023267 4 6 -0.000285527 0.000107047 0.000084710 5 6 -0.000369613 0.000024437 0.000189567 6 6 -0.000206968 -0.000043473 0.000116924 7 1 -0.000026271 0.000021764 0.000013143 8 1 0.000017653 0.000000675 -0.000013467 9 1 0.000017547 0.000014796 -0.000022114 10 6 -0.000180759 0.000223058 0.000104720 11 6 -0.000348558 0.000167348 0.000062732 12 1 -0.000043147 -0.000010184 0.000032271 13 1 -0.000019891 -0.000010316 0.000017316 14 1 -0.000039321 0.000007940 0.000014650 15 1 -0.000028684 0.000019796 -0.000002554 16 1 -0.000008007 0.000022620 0.000008295 17 8 0.000822989 -0.000248962 0.000015970 18 16 0.000635822 -0.000379046 -0.000246419 19 8 0.000122795 -0.000051352 -0.000218220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000822989 RMS 0.000190038 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 63 Maximum DWI gradient std dev = 0.012025460 at pt 191 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 6.37750 # 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 -2.533336 -1.200844 -0.272419 2 6 0 -1.468137 -1.380986 0.532321 3 6 0 -0.625398 -0.258232 0.976937 4 6 0 -0.972595 1.093888 0.465552 5 6 0 -2.163166 1.204452 -0.393371 6 6 0 -2.894942 0.129878 -0.745406 7 1 0 1.040773 0.305049 2.202320 8 1 0 -3.155909 -2.033445 -0.598161 9 1 0 -1.185135 -2.371590 0.888779 10 6 0 0.416060 -0.479803 1.800751 11 6 0 -0.235632 2.184367 0.738290 12 1 0 -2.418491 2.206364 -0.739925 13 1 0 -3.769528 0.212262 -1.388292 14 1 0 -0.469528 3.169330 0.359597 15 1 0 0.667975 2.169103 1.333100 16 1 0 0.670572 -1.458214 2.180483 17 8 0 2.183587 1.053605 -0.528943 18 16 0 2.191693 -0.352765 -0.422079 19 8 0 1.838910 -1.456862 -1.222124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347110 0.000000 3 C 2.467718 1.472572 0.000000 4 C 2.871638 2.524880 1.486704 0.000000 5 C 2.436618 2.832748 2.526246 1.472220 0.000000 6 C 1.457841 2.439482 2.875400 2.468026 1.346898 7 H 4.600684 3.453438 2.143589 2.773496 4.220398 8 H 1.089463 2.133604 3.469265 3.959615 3.392853 9 H 2.129946 1.090160 2.188003 3.497690 3.922822 10 C 3.676529 2.443613 1.346253 2.487493 3.781969 11 C 4.214336 3.777994 2.484987 1.344115 2.440549 12 H 3.441050 3.923120 3.498147 2.186640 1.090467 13 H 2.184082 3.394643 3.962478 3.469415 2.134177 14 H 4.874133 4.661806 3.486200 2.138168 2.701132 15 H 4.917583 4.219876 2.773378 2.144807 3.453493 16 H 4.043264 2.701199 2.137292 3.486289 4.663109 17 O 5.234281 4.515374 3.446591 3.309399 4.351481 18 S 4.802867 3.919499 3.146774 3.590740 4.624991 19 O 4.481520 3.744382 3.513602 4.154411 4.877092 6 7 8 9 10 6 C 0.000000 7 H 4.920328 0.000000 8 H 2.183976 5.560879 0.000000 9 H 3.442578 3.720813 2.491843 0.000000 10 C 4.221062 1.080517 4.574663 2.640904 0.000000 11 C 3.673446 2.702671 5.301326 4.656281 2.941314 12 H 2.130453 4.923242 4.305794 5.013134 4.658885 13 H 1.088573 6.003341 2.458462 4.305860 5.307363 14 H 4.042516 3.725687 5.933196 5.611945 4.022109 15 H 4.601413 2.090268 6.001105 4.924361 2.701641 16 H 4.878089 1.801838 4.763791 2.438525 1.079936 17 O 5.166389 3.053876 6.168053 5.009010 3.301964 18 S 5.119701 2.940206 5.608256 4.146924 2.847804 19 O 5.015412 3.932959 5.066557 3.799670 3.480936 11 12 13 14 15 11 C 0.000000 12 H 2.636376 0.000000 13 H 4.571649 2.494419 0.000000 14 H 1.080864 2.436126 4.763336 0.000000 15 H 1.081913 3.718211 5.561172 1.800576 0.000000 16 H 4.021135 5.612506 5.936425 5.101923 3.724983 17 O 2.955862 4.748946 6.073378 3.507822 2.647380 18 S 3.698027 5.282421 6.065392 4.483109 3.429605 19 O 4.626607 5.637127 5.853902 5.406697 4.587797 16 17 18 19 16 H 0.000000 17 O 3.992423 0.000000 18 S 3.210788 1.410447 0.000000 19 O 3.597603 2.627117 1.408388 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5004288 0.7066563 0.6127378 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5076485544 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000535 0.000282 0.000147 Rot= 1.000000 -0.000003 -0.000007 -0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123867794837E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.26D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.00D-05 Max=7.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.15D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008821 -0.000021477 -0.000068469 2 6 0.000057444 0.000039502 -0.000101664 3 6 -0.000119723 0.000108409 0.000011605 4 6 -0.000260320 0.000096730 0.000069238 5 6 -0.000345111 0.000021825 0.000179861 6 6 -0.000200287 -0.000040803 0.000120300 7 1 -0.000024243 0.000019233 0.000011065 8 1 0.000015607 0.000001746 -0.000011768 9 1 0.000016264 0.000015693 -0.000022202 10 6 -0.000159576 0.000202632 0.000082393 11 6 -0.000309449 0.000149314 0.000036883 12 1 -0.000039640 -0.000011250 0.000031214 13 1 -0.000019045 -0.000009895 0.000018456 14 1 -0.000034848 0.000006496 0.000011605 15 1 -0.000025771 0.000017746 -0.000005557 16 1 -0.000006570 0.000020867 0.000005989 17 8 0.000746379 -0.000235386 0.000035755 18 16 0.000584272 -0.000344970 -0.000205089 19 8 0.000115795 -0.000036411 -0.000199614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746379 RMS 0.000173160 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 18 Maximum DWI gradient std dev = 0.013647762 at pt 191 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 6.64322 # 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 -2.533020 -1.202145 -0.274620 2 6 0 -1.466198 -1.379788 0.528479 3 6 0 -0.629365 -0.254228 0.977290 4 6 0 -0.981538 1.097465 0.467940 5 6 0 -2.175411 1.205540 -0.386827 6 6 0 -2.902645 0.128680 -0.741225 7 1 0 1.032027 0.314148 2.206375 8 1 0 -3.151135 -2.036781 -0.603597 9 1 0 -1.177389 -2.370314 0.880486 10 6 0 0.410551 -0.472674 1.803657 11 6 0 -0.246546 2.189535 0.739260 12 1 0 -2.436830 2.207542 -0.728510 13 1 0 -3.779440 0.209193 -1.381352 14 1 0 -0.484745 3.174446 0.363207 15 1 0 0.659425 2.175769 1.330504 16 1 0 0.668073 -1.450404 2.183005 17 8 0 2.203367 1.048574 -0.527734 18 16 0 2.199517 -0.357827 -0.424574 19 8 0 1.841970 -1.458025 -1.227594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347084 0.000000 3 C 2.467737 1.472619 0.000000 4 C 2.871706 2.524944 1.486788 0.000000 5 C 2.436683 2.832789 2.526262 1.472291 0.000000 6 C 1.457888 2.439469 2.875364 2.468051 1.346883 7 H 4.600439 3.453387 2.143344 2.773118 4.219827 8 H 1.089453 2.133600 3.469297 3.959651 3.392885 9 H 2.129935 1.090165 2.188041 3.497720 3.922864 10 C 3.676408 2.443588 1.346115 2.487446 3.781775 11 C 4.214191 3.777837 2.484992 1.344041 2.440664 12 H 3.441110 3.923148 3.498142 2.186696 1.090456 13 H 2.184101 3.394615 3.962440 3.469462 2.134173 14 H 4.874095 4.661718 3.486232 2.138135 2.701387 15 H 4.917157 4.219420 2.773198 2.144649 3.453530 16 H 4.043334 2.701399 2.137272 3.486302 4.662991 17 O 5.250064 4.525289 3.462190 3.337271 4.383856 18 S 4.809601 3.923032 3.158881 3.610203 4.646024 19 O 4.484883 3.746184 3.523938 4.168640 4.892936 6 7 8 9 10 6 C 0.000000 7 H 4.919796 0.000000 8 H 2.184012 5.560724 0.000000 9 H 3.442590 3.721000 2.491870 0.000000 10 C 4.220820 1.080511 4.574594 2.640992 0.000000 11 C 3.673394 2.702638 5.301099 4.656033 2.941441 12 H 2.130449 4.922546 4.305823 5.013165 4.658649 13 H 1.088584 6.002751 2.458469 4.305861 5.307094 14 H 4.042611 3.725475 5.933062 5.611746 4.022180 15 H 4.601193 2.090840 6.000558 4.923746 2.701863 16 H 4.877977 1.801848 4.763962 2.438959 1.079898 17 O 5.192605 3.063783 6.180280 5.010129 3.311159 18 S 5.135077 2.955753 5.610740 4.142075 2.859826 19 O 5.026486 3.948259 5.065119 3.793785 3.494047 11 12 13 14 15 11 C 0.000000 12 H 2.636668 0.000000 13 H 4.571661 2.494434 0.000000 14 H 1.080834 2.436675 4.763531 0.000000 15 H 1.081916 3.718514 5.561035 1.800595 0.000000 16 H 4.021205 5.612301 5.936268 5.101950 3.725046 17 O 2.984818 4.786956 6.101410 3.541052 2.665965 18 S 3.718439 5.307468 6.081518 4.505864 3.445474 19 O 4.640594 5.656289 5.865451 5.422549 4.598558 16 17 18 19 16 H 0.000000 17 O 3.993761 0.000000 18 S 3.215356 1.410185 0.000000 19 O 3.606977 2.627442 1.408231 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4991187 0.7025222 0.6090934 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1974180041 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000534 0.000279 0.000127 Rot= 1.000000 -0.000001 -0.000012 -0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124707965427E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.00D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.71D-06 Max=5.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.11D-08 Max=6.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.42D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002877 -0.000015203 -0.000059391 2 6 0.000054516 0.000036884 -0.000100827 3 6 -0.000106305 0.000097471 0.000001745 4 6 -0.000236909 0.000087233 0.000055195 5 6 -0.000321806 0.000019594 0.000171336 6 6 -0.000193420 -0.000038581 0.000122883 7 1 -0.000022413 0.000016852 0.000009221 8 1 0.000013706 0.000002728 -0.000010288 9 1 0.000014865 0.000016626 -0.000022246 10 6 -0.000141338 0.000183473 0.000063661 11 6 -0.000272681 0.000132168 0.000013060 12 1 -0.000036230 -0.000012346 0.000030361 13 1 -0.000018006 -0.000009567 0.000019529 14 1 -0.000030635 0.000005175 0.000008862 15 1 -0.000023202 0.000015749 -0.000008550 16 1 -0.000005432 0.000019230 0.000004104 17 8 0.000675143 -0.000221642 0.000053046 18 16 0.000537387 -0.000312874 -0.000169595 19 8 0.000109883 -0.000022971 -0.000182107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675143 RMS 0.000157806 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 10 Maximum DWI gradient std dev = 0.015577930 at pt 191 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 6.90895 # 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 -2.532920 -1.203373 -0.276693 2 6 0 -1.464167 -1.378575 0.524335 3 6 0 -0.633219 -0.250265 0.977298 4 6 0 -0.990415 1.100974 0.470033 5 6 0 -2.187959 1.206617 -0.380004 6 6 0 -2.910805 0.127530 -0.736554 7 1 0 1.023317 0.323161 2.210189 8 1 0 -3.146645 -2.039986 -0.608821 9 1 0 -1.169349 -2.369011 0.871593 10 6 0 0.405211 -0.465623 1.806133 11 6 0 -0.257043 2.194540 0.739373 12 1 0 -2.455614 2.208689 -0.716578 13 1 0 -3.790096 0.206205 -1.373494 14 1 0 -0.499511 3.179350 0.365878 15 1 0 0.651552 2.182237 1.326623 16 1 0 0.665810 -1.442692 2.184981 17 8 0 2.222965 1.043488 -0.525911 18 16 0 2.207410 -0.362886 -0.426796 19 8 0 1.845146 -1.458946 -1.233100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347061 0.000000 3 C 2.467746 1.472662 0.000000 4 C 2.871748 2.524985 1.486860 0.000000 5 C 2.436744 2.832829 2.526260 1.472357 0.000000 6 C 1.457934 2.439458 2.875311 2.468065 1.346871 7 H 4.600185 3.453344 2.143117 2.772769 4.219228 8 H 1.089444 2.133598 3.469320 3.959657 3.392914 9 H 2.129928 1.090169 2.188079 3.497722 3.922904 10 C 3.676282 2.443576 1.345988 2.487400 3.781549 11 C 4.214002 3.777636 2.484992 1.343973 2.440785 12 H 3.441169 3.923174 3.498113 2.186753 1.090445 13 H 2.184119 3.394588 3.962381 3.469499 2.134172 14 H 4.874003 4.661582 3.486255 2.138103 2.701643 15 H 4.916689 4.218923 2.773036 2.144511 3.453582 16 H 4.043387 2.701603 2.137254 3.486310 4.662829 17 O 5.265827 4.534792 3.477243 3.364672 4.416350 18 S 4.816604 3.926417 3.170700 3.629500 4.667419 19 O 4.488595 3.747878 3.533987 4.182613 4.909066 6 7 8 9 10 6 C 0.000000 7 H 4.919236 0.000000 8 H 2.184047 5.560563 0.000000 9 H 3.442604 3.721211 2.491903 0.000000 10 C 4.220551 1.080507 4.574528 2.641116 0.000000 11 C 3.673328 2.702717 5.300814 4.655725 2.941602 12 H 2.130451 4.921803 4.305853 5.013192 4.658362 13 H 1.088594 6.002117 2.458481 4.305864 5.306787 14 H 4.042684 3.725360 5.932860 5.611483 4.022274 15 H 4.600967 2.091665 5.999950 4.923067 2.702180 16 H 4.877821 1.801855 4.764126 2.439439 1.079861 17 O 5.219094 3.073153 6.192527 5.010584 3.319650 18 S 5.150979 2.970931 5.613529 4.136768 2.871315 19 O 5.038108 3.963275 5.064120 3.787496 3.506714 11 12 13 14 15 11 C 0.000000 12 H 2.636988 0.000000 13 H 4.571668 2.494459 0.000000 14 H 1.080806 2.437259 4.763712 0.000000 15 H 1.081923 3.718850 5.560896 1.800614 0.000000 16 H 4.021304 5.612033 5.936051 5.101998 3.725196 17 O 3.012691 4.825262 6.129955 3.573384 2.682903 18 S 3.738169 5.332989 6.098376 4.528045 3.460177 19 O 4.653795 5.675815 5.877788 5.437641 4.608151 16 17 18 19 16 H 0.000000 17 O 3.994340 0.000000 18 S 3.219299 1.409948 0.000000 19 O 3.615850 2.627744 1.408087 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4982887 0.6984205 0.6054427 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8965637371 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000532 0.000275 0.000105 Rot= 1.000000 0.000002 -0.000018 -0.000095 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125474591054E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.69D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.08D-08 Max=6.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.38D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002545 -0.000009373 -0.000051252 2 6 0.000050846 0.000034283 -0.000099794 3 6 -0.000094456 0.000087135 -0.000006599 4 6 -0.000215157 0.000078644 0.000042368 5 6 -0.000299608 0.000017742 0.000163924 6 6 -0.000186594 -0.000036787 0.000124948 7 1 -0.000020767 0.000014620 0.000007593 8 1 0.000011932 0.000003617 -0.000009007 9 1 0.000013374 0.000017600 -0.000022285 10 6 -0.000125700 0.000165540 0.000048007 11 6 -0.000238201 0.000115761 -0.000009026 12 1 -0.000032908 -0.000013475 0.000029706 13 1 -0.000016786 -0.000009327 0.000020590 14 1 -0.000026671 0.000003973 0.000006371 15 1 -0.000021046 0.000013799 -0.000011554 16 1 -0.000004549 0.000017691 0.000002579 17 8 0.000609108 -0.000207792 0.000068159 18 16 0.000494778 -0.000282833 -0.000138963 19 8 0.000104951 -0.000010816 -0.000165765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609108 RMS 0.000143883 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 20 Maximum DWI gradient std dev = 0.017877662 at pt 287 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 7.17466 # 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 -2.533060 -1.204522 -0.278632 2 6 0 -1.462068 -1.377353 0.519880 3 6 0 -0.636962 -0.246367 0.976955 4 6 0 -0.999189 1.104395 0.471804 5 6 0 -2.200800 1.207681 -0.372876 6 6 0 -2.919435 0.126438 -0.731361 7 1 0 1.014639 0.332042 2.213765 8 1 0 -3.142481 -2.043043 -0.613832 9 1 0 -1.161049 -2.367688 0.862080 10 6 0 0.400019 -0.458683 1.808195 11 6 0 -0.267033 2.199338 0.738531 12 1 0 -2.474828 2.209808 -0.704075 13 1 0 -3.801522 0.203317 -1.364659 14 1 0 -0.513720 3.184007 0.367511 15 1 0 0.644488 2.188434 1.321279 16 1 0 0.663732 -1.435109 2.186446 17 8 0 2.242315 1.038373 -0.523436 18 16 0 2.215375 -0.367917 -0.428742 19 8 0 1.848458 -1.459605 -1.238631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347040 0.000000 3 C 2.467742 1.472701 0.000000 4 C 2.871761 2.525003 1.486923 0.000000 5 C 2.436802 2.832868 2.526239 1.472420 0.000000 6 C 1.457980 2.439449 2.875241 2.468066 1.346861 7 H 4.599917 3.453310 2.142904 2.772446 4.218589 8 H 1.089436 2.133597 3.469334 3.959630 3.392938 9 H 2.129928 1.090172 2.188120 3.497695 3.922940 10 C 3.676150 2.443579 1.345870 2.487355 3.781282 11 C 4.213759 3.777385 2.484987 1.343911 2.440914 12 H 3.441227 3.923197 3.498058 2.186811 1.090433 13 H 2.184139 3.394563 3.962299 3.469526 2.134173 14 H 4.873851 4.661393 3.486269 2.138070 2.701902 15 H 4.916165 4.218371 2.772892 2.144393 3.453650 16 H 4.043422 2.701814 2.137237 3.486313 4.662618 17 O 5.281544 4.543863 3.491699 3.391490 4.448887 18 S 4.823907 3.929686 3.182230 3.648576 4.689161 19 O 4.492702 3.749494 3.543738 4.196282 4.925489 6 7 8 9 10 6 C 0.000000 7 H 4.918635 0.000000 8 H 2.184082 5.560393 0.000000 9 H 3.442621 3.721453 2.491943 0.000000 10 C 4.220247 1.080505 4.574463 2.641281 0.000000 11 C 3.673245 2.702923 5.300461 4.655347 2.941804 12 H 2.130458 4.920993 4.305885 5.013215 4.658013 13 H 1.088603 6.001425 2.458498 4.305872 5.306430 14 H 4.042735 3.725351 5.932577 5.611145 4.022397 15 H 4.600728 2.092782 5.999266 4.922304 2.702607 16 H 4.877613 1.801861 4.764283 2.439975 1.079827 17 O 5.245809 3.081941 6.204782 5.010368 3.327422 18 S 5.167421 2.985725 5.616665 4.131047 2.882298 19 O 5.050313 3.977976 5.063620 3.780838 3.518944 11 12 13 14 15 11 C 0.000000 12 H 2.637343 0.000000 13 H 4.571665 2.494493 0.000000 14 H 1.080779 2.437889 4.763882 0.000000 15 H 1.081935 3.719226 5.560752 1.800634 0.000000 16 H 4.021440 5.611692 5.935763 5.102073 3.725446 17 O 3.039280 4.863776 6.158972 3.604616 2.697900 18 S 3.757083 5.358963 6.115988 4.549521 3.473499 19 O 4.666084 5.695713 5.890966 5.451854 4.616370 16 17 18 19 16 H 0.000000 17 O 3.994182 0.000000 18 S 3.222685 1.409732 0.000000 19 O 3.624269 2.628026 1.407953 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4979595 0.6943538 0.6017932 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6057051623 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000529 0.000268 0.000082 Rot= 1.000000 0.000005 -0.000025 -0.000093 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126174831258E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.68D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.04D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.34D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007509 -0.000003932 -0.000043875 2 6 0.000046553 0.000031664 -0.000098760 3 6 -0.000083969 0.000077401 -0.000013671 4 6 -0.000194947 0.000071101 0.000030582 5 6 -0.000278463 0.000016304 0.000157614 6 6 -0.000179978 -0.000035418 0.000126686 7 1 -0.000019296 0.000012542 0.000006163 8 1 0.000010260 0.000004412 -0.000007888 9 1 0.000011803 0.000018615 -0.000022339 10 6 -0.000112362 0.000148801 0.000034962 11 6 -0.000206005 0.000099918 -0.000029620 12 1 -0.000029651 -0.000014637 0.000029236 13 1 -0.000015383 -0.000009182 0.000021690 14 1 -0.000022951 0.000002887 0.000004092 15 1 -0.000019381 0.000011881 -0.000014598 16 1 -0.000003880 0.000016231 0.000001361 17 8 0.000548142 -0.000193930 0.000081390 18 16 0.000456089 -0.000254917 -0.000112432 19 8 0.000100926 0.000000258 -0.000150593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548142 RMS 0.000131324 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 22 Maximum DWI gradient std dev = 0.020627539 at pt 287 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 7.44037 # 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 -2.533473 -1.205586 -0.280429 2 6 0 -1.459926 -1.376135 0.515108 3 6 0 -0.640592 -0.242560 0.976252 4 6 0 -1.007819 1.107703 0.473222 5 6 0 -2.213918 1.208732 -0.365416 6 6 0 -2.928547 0.125416 -0.725611 7 1 0 1.005992 0.340738 2.217104 8 1 0 -3.138693 -2.045933 -0.618624 9 1 0 -1.152533 -2.366358 0.851928 10 6 0 0.394953 -0.451897 1.809857 11 6 0 -0.276414 2.203881 0.736627 12 1 0 -2.494442 2.210903 -0.690953 13 1 0 -3.813744 0.200554 -1.354781 14 1 0 -0.527248 3.188372 0.367996 15 1 0 0.638373 2.194282 1.314287 16 1 0 0.661788 -1.427697 2.187437 17 8 0 2.261338 1.033264 -0.520272 18 16 0 2.223409 -0.372893 -0.430406 19 8 0 1.851930 -1.459981 -1.244176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347022 0.000000 3 C 2.467725 1.472737 0.000000 4 C 2.871744 2.524996 1.486978 0.000000 5 C 2.436857 2.832907 2.526198 1.472479 0.000000 6 C 1.458025 2.439444 2.875150 2.468053 1.346852 7 H 4.599630 3.453287 2.142705 2.772146 4.217895 8 H 1.089427 2.133597 3.469337 3.959567 3.392958 9 H 2.129934 1.090174 2.188163 3.497636 3.922975 10 C 3.676006 2.443598 1.345761 2.487310 3.780967 11 C 4.213452 3.777074 2.484978 1.343853 2.441053 12 H 3.441286 3.923219 3.497973 2.186870 1.090420 13 H 2.184160 3.394538 3.962191 3.469543 2.134176 14 H 4.873629 4.661143 3.486275 2.138038 2.702170 15 H 4.915570 4.217751 2.772763 2.144293 3.453733 16 H 4.043437 2.702038 2.137220 3.486311 4.662349 17 O 5.297187 4.552474 3.505497 3.417596 4.481370 18 S 4.831541 3.932867 3.193458 3.667362 4.711223 19 O 4.497253 3.751066 3.553178 4.209587 4.942202 6 7 8 9 10 6 C 0.000000 7 H 4.917980 0.000000 8 H 2.184116 5.560213 0.000000 9 H 3.442643 3.721734 2.491993 0.000000 10 C 4.219898 1.080504 4.574399 2.641496 0.000000 11 C 3.673141 2.703272 5.300025 4.654885 2.942059 12 H 2.130471 4.920096 4.305920 5.013234 4.657591 13 H 1.088611 6.000655 2.458520 4.305884 5.306011 14 H 4.042761 3.725458 5.932201 5.610721 4.022558 15 H 4.600469 2.094241 5.998483 4.921438 2.703165 16 H 4.877346 1.801865 4.764436 2.440579 1.079793 17 O 5.272690 3.090100 6.217030 5.009479 3.334456 18 S 5.184410 3.000114 5.620198 4.124956 2.892796 19 O 5.063137 3.992325 5.063692 3.773853 3.530741 11 12 13 14 15 11 C 0.000000 12 H 2.637741 0.000000 13 H 4.571652 2.494540 0.000000 14 H 1.080753 2.438579 4.764039 0.000000 15 H 1.081952 3.719649 5.560595 1.800654 0.000000 16 H 4.021620 5.611267 5.935393 5.102181 3.725811 17 O 3.064364 4.902388 6.188411 3.634518 2.710642 18 S 3.775029 5.385350 6.134372 4.570138 3.485208 19 O 4.677319 5.715977 5.905037 5.465050 4.622995 16 17 18 19 16 H 0.000000 17 O 3.993317 0.000000 18 S 3.225581 1.409537 0.000000 19 O 3.632278 2.628293 1.407827 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4981549 0.6903268 0.5981544 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3256345048 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000525 0.000260 0.000057 Rot= 1.000000 0.000009 -0.000031 -0.000090 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126815636581E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.29D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.05D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.66D-06 Max=5.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.01D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.31D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012051 0.000001138 -0.000037110 2 6 0.000041704 0.000029036 -0.000097850 3 6 -0.000074681 0.000068281 -0.000019689 4 6 -0.000176170 0.000064771 0.000019695 5 6 -0.000258287 0.000015289 0.000152389 6 6 -0.000173715 -0.000034439 0.000128261 7 1 -0.000017985 0.000010623 0.000004907 8 1 0.000008678 0.000005103 -0.000006916 9 1 0.000010172 0.000019662 -0.000022428 10 6 -0.000101043 0.000133226 0.000024115 11 6 -0.000176136 0.000084445 -0.000048918 12 1 -0.000026444 -0.000015822 0.000028942 13 1 -0.000013789 -0.000009125 0.000022872 14 1 -0.000019475 0.000001914 0.000001995 15 1 -0.000018287 0.000009971 -0.000017719 16 1 -0.000003383 0.000014837 0.000000404 17 8 0.000492104 -0.000180164 0.000093026 18 16 0.000421063 -0.000229140 -0.000089368 19 8 0.000097726 0.000010392 -0.000136607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492104 RMS 0.000120083 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 20 Maximum DWI gradient std dev = 0.023919762 at pt 287 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 7.70607 # 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 -2.534190 -1.206557 -0.282070 2 6 0 -1.457771 -1.374933 0.510013 3 6 0 -0.644104 -0.238877 0.975180 4 6 0 -1.016255 1.110871 0.474252 5 6 0 -2.227284 1.209768 -0.357607 6 6 0 -2.938149 0.124475 -0.719268 7 1 0 0.997379 0.349189 2.220207 8 1 0 -3.135340 -2.048632 -0.623184 9 1 0 -1.143849 -2.365034 0.841119 10 6 0 0.389997 -0.445311 1.811131 11 6 0 -0.285080 2.208115 0.733549 12 1 0 -2.514408 2.211977 -0.677169 13 1 0 -3.826778 0.197943 -1.343793 14 1 0 -0.539959 3.192397 0.367216 15 1 0 0.633350 2.199690 1.305464 16 1 0 0.659924 -1.420503 2.187989 17 8 0 2.279944 1.028203 -0.516381 18 16 0 2.231502 -0.377781 -0.431779 19 8 0 1.855581 -1.460048 -1.249720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347006 0.000000 3 C 2.467693 1.472772 0.000000 4 C 2.871694 2.524962 1.487025 0.000000 5 C 2.436909 2.832948 2.526134 1.472536 0.000000 6 C 1.458071 2.439442 2.875034 2.468025 1.346844 7 H 4.599318 3.453277 2.142517 2.771865 4.217128 8 H 1.089417 2.133599 3.469328 3.959463 3.392974 9 H 2.129947 1.090173 2.188209 3.497540 3.923007 10 C 3.675848 2.443635 1.345657 2.487266 3.780591 11 C 4.213071 3.776692 2.484965 1.343799 2.441203 12 H 3.441347 3.923240 3.497854 2.186932 1.090405 13 H 2.184183 3.394514 3.962052 3.469548 2.134182 14 H 4.873328 4.660823 3.486274 2.138005 2.702452 15 H 4.914885 4.217043 2.772649 2.144210 3.453835 16 H 4.043431 2.702279 2.137202 3.486305 4.662012 17 O 5.312716 4.560599 3.518566 3.442836 4.513677 18 S 4.839536 3.935990 3.204362 3.685770 4.733560 19 O 4.502300 3.752627 3.562284 4.222458 4.959191 6 7 8 9 10 6 C 0.000000 7 H 4.917255 0.000000 8 H 2.184150 5.560017 0.000000 9 H 3.442670 3.722062 2.492054 0.000000 10 C 4.219495 1.080503 4.574334 2.641769 0.000000 11 C 3.673011 2.703785 5.299491 4.654325 2.942376 12 H 2.130492 4.919087 4.305957 5.013249 4.657079 13 H 1.088618 5.999788 2.458549 4.305902 5.305517 14 H 4.042760 3.725696 5.931718 5.610196 4.022763 15 H 4.600181 2.096097 5.997579 4.920443 2.703877 16 H 4.877011 1.801867 4.764585 2.441269 1.079760 17 O 5.299659 3.097571 6.229256 5.007916 3.340727 18 S 5.201943 3.014062 5.624178 4.118548 2.902817 19 O 5.076608 4.006276 5.064413 3.766589 3.542096 11 12 13 14 15 11 C 0.000000 12 H 2.638190 0.000000 13 H 4.571626 2.494601 0.000000 14 H 1.080729 2.439346 4.764187 0.000000 15 H 1.081975 3.720130 5.560422 1.800675 0.000000 16 H 4.021852 5.610742 5.934925 5.102331 3.726306 17 O 3.087696 4.940950 6.218199 3.662832 2.720804 18 S 3.791837 5.412091 6.153534 4.589723 3.495062 19 O 4.687346 5.736584 5.920050 5.477074 4.627796 16 17 18 19 16 H 0.000000 17 O 3.991772 0.000000 18 S 3.228050 1.409359 0.000000 19 O 3.639918 2.628548 1.407710 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4989004 0.6863468 0.5945383 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0573390663 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000519 0.000249 0.000030 Rot= 1.000000 0.000013 -0.000038 -0.000087 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127403819404E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.09D-05 Max=7.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.99D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.29D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016220 0.000005857 -0.000030813 2 6 0.000036393 0.000026416 -0.000097167 3 6 -0.000066491 0.000059778 -0.000024842 4 6 -0.000158682 0.000059835 0.000009628 5 6 -0.000239019 0.000014706 0.000148236 6 6 -0.000167887 -0.000033810 0.000129767 7 1 -0.000016811 0.000008870 0.000003801 8 1 0.000007172 0.000005683 -0.000006066 9 1 0.000008489 0.000020726 -0.000022561 10 6 -0.000091462 0.000118790 0.000015091 11 6 -0.000148679 0.000069123 -0.000067095 12 1 -0.000023296 -0.000017001 0.000028815 13 1 -0.000011996 -0.000009146 0.000024163 14 1 -0.000016249 0.000001040 0.000000047 15 1 -0.000017837 0.000008050 -0.000020947 16 1 -0.000003033 0.000013494 -0.000000334 17 8 0.000440842 -0.000166544 0.000103326 18 16 0.000389499 -0.000205534 -0.000069215 19 8 0.000095265 0.000019668 -0.000123833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440842 RMS 0.000110128 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 8 Maximum DWI gradient std dev = 0.027849963 at pt 287 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 7.97175 # 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 -2.535248 -1.207426 -0.283540 2 6 0 -1.455635 -1.373761 0.504596 3 6 0 -0.647493 -0.235354 0.973731 4 6 0 -1.024438 1.113868 0.474858 5 6 0 -2.240855 1.210789 -0.349435 6 6 0 -2.948237 0.123631 -0.712302 7 1 0 0.988814 0.357327 2.223068 8 1 0 -3.132487 -2.051115 -0.627492 9 1 0 -1.135060 -2.363733 0.829649 10 6 0 0.385137 -0.438980 1.812028 11 6 0 -0.292917 2.211980 0.729192 12 1 0 -2.534654 2.213035 -0.662699 13 1 0 -3.840628 0.195516 -1.331635 14 1 0 -0.551709 3.196029 0.365051 15 1 0 0.629554 2.204565 1.294638 16 1 0 0.658090 -1.413584 2.188136 17 8 0 2.298028 1.023233 -0.511731 18 16 0 2.239640 -0.382545 -0.432849 19 8 0 1.859431 -1.459781 -1.255248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346993 0.000000 3 C 2.467645 1.472804 0.000000 4 C 2.871606 2.524899 1.487065 0.000000 5 C 2.436960 2.832991 2.526045 1.472591 0.000000 6 C 1.458119 2.439444 2.874892 2.467979 1.346838 7 H 4.598973 3.453281 2.142339 2.771602 4.216270 8 H 1.089408 2.133603 3.469308 3.959314 3.392984 9 H 2.129968 1.090171 2.188259 3.497403 3.923039 10 C 3.675672 2.443694 1.345560 2.487220 3.780145 11 C 4.212601 3.776228 2.484949 1.343748 2.441369 12 H 3.441411 3.923259 3.497697 2.186997 1.090389 13 H 2.184208 3.394490 3.961877 3.469541 2.134190 14 H 4.872936 4.660422 3.486267 2.137972 2.702755 15 H 4.914091 4.216230 2.772550 2.144142 3.453956 16 H 4.043401 2.702541 2.137184 3.486293 4.661597 17 O 5.328083 4.568205 3.530826 3.467038 4.545655 18 S 4.847914 3.939082 3.214913 3.703699 4.756102 19 O 4.507893 3.754213 3.571027 4.234813 4.976423 6 7 8 9 10 6 C 0.000000 7 H 4.916440 0.000000 8 H 2.184184 5.559803 0.000000 9 H 3.442704 3.722449 2.492129 0.000000 10 C 4.219023 1.080502 4.574267 2.642109 0.000000 11 C 3.672850 2.704485 5.298842 4.653649 2.942768 12 H 2.130521 4.917939 4.305997 5.013260 4.656462 13 H 1.088624 5.998800 2.458583 4.305927 5.304931 14 H 4.042730 3.726079 5.931111 5.609555 4.023023 15 H 4.599856 2.098413 5.996528 4.919291 2.704767 16 H 4.876594 1.801868 4.764734 2.442060 1.079729 17 O 5.326613 3.104287 6.241435 5.005690 3.346204 18 S 5.219998 3.027519 5.628655 4.111886 2.912360 19 O 5.090743 4.019768 5.065867 3.759109 3.552993 11 12 13 14 15 11 C 0.000000 12 H 2.638701 0.000000 13 H 4.571584 2.494679 0.000000 14 H 1.080705 2.440209 4.764327 0.000000 15 H 1.082006 3.720678 5.560225 1.800698 0.000000 16 H 4.022145 5.610102 5.934346 5.102527 3.726950 17 O 3.109020 4.979280 6.248236 3.689280 2.728061 18 S 3.807327 5.439094 6.173461 4.608086 3.502816 19 O 4.696002 5.757488 5.936035 5.487762 4.630545 16 17 18 19 16 H 0.000000 17 O 3.989582 0.000000 18 S 3.230155 1.409200 0.000000 19 O 3.647224 2.628791 1.407599 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5002204 0.6824242 0.5909598 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8019957341 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000512 0.000236 0.000001 Rot= 1.000000 0.000017 -0.000045 -0.000082 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127946081770E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.55D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.96D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.27D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020017 0.000010211 -0.000024877 2 6 0.000030645 0.000023809 -0.000096783 3 6 -0.000059260 0.000051935 -0.000029282 4 6 -0.000142363 0.000056474 0.000000315 5 6 -0.000220594 0.000014548 0.000145116 6 6 -0.000162578 -0.000033450 0.000131307 7 1 -0.000015754 0.000007291 0.000002826 8 1 0.000005732 0.000006133 -0.000005318 9 1 0.000006774 0.000021769 -0.000022732 10 6 -0.000083371 0.000105467 0.000007546 11 6 -0.000123729 0.000053737 -0.000084296 12 1 -0.000020198 -0.000018138 0.000028827 13 1 -0.000010001 -0.000009230 0.000025582 14 1 -0.000013277 0.000000254 -0.000001776 15 1 -0.000018088 0.000006083 -0.000024302 16 1 -0.000002791 0.000012191 -0.000000895 17 8 0.000394165 -0.000153187 0.000112550 18 16 0.000361227 -0.000184079 -0.000051553 19 8 0.000093480 0.000028182 -0.000112256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394165 RMS 0.000101436 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 21 Maximum DWI gradient std dev = 0.032509569 at pt 287 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 8.23741 # 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 -2.536678 -1.208183 -0.284819 2 6 0 -1.453557 -1.372637 0.498866 3 6 0 -0.650749 -0.232030 0.971899 4 6 0 -1.032306 1.116664 0.475005 5 6 0 -2.254570 1.211792 -0.340900 6 6 0 -2.958793 0.122900 -0.704691 7 1 0 0.980318 0.365079 2.225678 8 1 0 -3.130204 -2.053353 -0.631520 9 1 0 -1.126240 -2.362475 0.817530 10 6 0 0.380367 -0.432964 1.812556 11 6 0 -0.299818 2.215416 0.723459 12 1 0 -2.555077 2.214079 -0.647537 13 1 0 -3.855275 0.193307 -1.318266 14 1 0 -0.562351 3.199213 0.361394 15 1 0 0.627104 2.208809 1.281665 16 1 0 0.656241 -1.407002 2.187910 17 8 0 2.315469 1.018407 -0.506299 18 16 0 2.247798 -0.387146 -0.433605 19 8 0 1.863493 -1.459156 -1.260736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346981 0.000000 3 C 2.467578 1.472835 0.000000 4 C 2.871477 2.524805 1.487099 0.000000 5 C 2.437008 2.833037 2.525926 1.472643 0.000000 6 C 1.458169 2.439450 2.874717 2.467915 1.346834 7 H 4.598588 3.453301 2.142168 2.771352 4.215299 8 H 1.089397 2.133610 3.469274 3.959114 3.392988 9 H 2.129999 1.090166 2.188313 3.497221 3.923069 10 C 3.675472 2.443776 1.345466 2.487173 3.779614 11 C 4.212030 3.775669 2.484928 1.343698 2.441552 12 H 3.441479 3.923278 3.497497 2.187065 1.090371 13 H 2.184236 3.394466 3.961661 3.469520 2.134202 14 H 4.872443 4.659931 3.486253 2.137938 2.703084 15 H 4.913168 4.215291 2.772464 2.144090 3.454099 16 H 4.043346 2.702831 2.137163 3.486276 4.661092 17 O 5.343228 4.575260 3.542190 3.490015 4.577117 18 S 4.856691 3.942173 3.225070 3.721034 4.778756 19 O 4.514079 3.755863 3.579373 4.246563 4.993847 6 7 8 9 10 6 C 0.000000 7 H 4.915517 0.000000 8 H 2.184219 5.559567 0.000000 9 H 3.442745 3.722905 2.492222 0.000000 10 C 4.218471 1.080502 4.574196 2.642528 0.000000 11 C 3.672654 2.705393 5.298060 4.652838 2.943246 12 H 2.130559 4.916623 4.306042 5.013266 4.655719 13 H 1.088629 5.997667 2.458624 4.305958 5.304236 14 H 4.042669 3.726620 5.930363 5.608779 4.023344 15 H 4.599487 2.101252 5.995303 4.917954 2.705861 16 H 4.876085 1.801867 4.764884 2.442971 1.079698 17 O 5.353422 3.110170 6.253538 5.002823 3.350848 18 S 5.238533 3.040416 5.633678 4.105045 2.921410 19 O 5.105540 4.032730 5.068135 3.751490 3.563405 11 12 13 14 15 11 C 0.000000 12 H 2.639286 0.000000 13 H 4.571526 2.494777 0.000000 14 H 1.080682 2.441186 4.764460 0.000000 15 H 1.082045 3.721307 5.560001 1.800723 0.000000 16 H 4.022508 5.609327 5.933636 5.102779 3.727763 17 O 3.128076 5.017150 6.278389 3.713577 2.732114 18 S 3.821318 5.466237 6.194115 4.625034 3.508245 19 O 4.703129 5.778619 5.953004 5.496948 4.631029 16 17 18 19 16 H 0.000000 17 O 3.986779 0.000000 18 S 3.231950 1.409057 0.000000 19 O 3.654221 2.629026 1.407495 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5021356 0.6785727 0.5874366 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5609317828 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000502 0.000220 -0.000029 Rot= 1.000000 0.000022 -0.000052 -0.000077 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128448999781E-01 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=7.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.94D-08 Max=6.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.25D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023472 0.000014159 -0.000019178 2 6 0.000024513 0.000021241 -0.000096728 3 6 -0.000052896 0.000044790 -0.000033161 4 6 -0.000127051 0.000054800 -0.000008309 5 6 -0.000202970 0.000014789 0.000142975 6 6 -0.000157824 -0.000033231 0.000132918 7 1 -0.000014790 0.000005898 0.000001964 8 1 0.000004359 0.000006443 -0.000004655 9 1 0.000005048 0.000022732 -0.000022925 10 6 -0.000076518 0.000093215 0.000001169 11 6 -0.000101387 0.000038107 -0.000100624 12 1 -0.000017177 -0.000019176 0.000028945 13 1 -0.000007809 -0.000009349 0.000027126 14 1 -0.000010577 -0.000000464 -0.000003495 15 1 -0.000019062 0.000004049 -0.000027773 16 1 -0.000002636 0.000010925 -0.000001311 17 8 0.000351846 -0.000140204 0.000120936 18 16 0.000336104 -0.000164720 -0.000036001 19 8 0.000092301 0.000035998 -0.000101876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351846 RMS 0.000093981 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 7 Maximum DWI gradient std dev = 0.037944742 at pt 382 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 8.50306 # 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 -2.538511 -1.208819 -0.285885 2 6 0 -1.451577 -1.371575 0.492844 3 6 0 -0.653861 -0.228944 0.969683 4 6 0 -1.039791 1.119226 0.474662 5 6 0 -2.268347 1.212777 -0.332017 6 6 0 -2.969781 0.122297 -0.696428 7 1 0 0.971929 0.372370 2.228016 8 1 0 -3.128560 -2.055319 -0.635232 9 1 0 -1.117479 -2.361276 0.804795 10 6 0 0.375688 -0.427322 1.812717 11 6 0 -0.305686 2.218362 0.716283 12 1 0 -2.575547 2.215114 -0.631707 13 1 0 -3.870673 0.191350 -1.303671 14 1 0 -0.571754 3.201899 0.356161 15 1 0 0.626089 2.212327 1.266452 16 1 0 0.654338 -1.400820 2.187338 17 8 0 2.332139 1.013775 -0.500073 18 16 0 2.255947 -0.391544 -0.434039 19 8 0 1.867774 -1.458155 -1.266161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346971 0.000000 3 C 2.467491 1.472866 0.000000 4 C 2.871304 2.524676 1.487128 0.000000 5 C 2.437056 2.833087 2.525776 1.472695 0.000000 6 C 1.458221 2.439460 2.874505 2.467829 1.346830 7 H 4.598156 3.453339 2.142002 2.771112 4.214194 8 H 1.089387 2.133619 3.469226 3.958858 3.392987 9 H 2.130041 1.090158 2.188372 3.496988 3.923098 10 C 3.675245 2.443886 1.345375 2.487124 3.778985 11 C 4.211344 3.775002 2.484903 1.343648 2.441756 12 H 3.441552 3.923297 3.497248 2.187137 1.090351 13 H 2.184266 3.394440 3.961396 3.469484 2.134216 14 H 4.871836 4.659339 3.486235 2.137902 2.703446 15 H 4.912095 4.214204 2.772390 2.144051 3.454266 16 H 4.043263 2.703155 2.137139 3.486254 4.660485 17 O 5.358081 4.581734 3.552567 3.511572 4.607853 18 S 4.865872 3.945290 3.234789 3.737653 4.801404 19 O 4.520891 3.757618 3.587284 4.257616 5.011387 6 7 8 9 10 6 C 0.000000 7 H 4.914466 0.000000 8 H 2.184255 5.559304 0.000000 9 H 3.442794 3.723440 2.492335 0.000000 10 C 4.217826 1.080501 4.574121 2.643035 0.000000 11 C 3.672417 2.706533 5.297128 4.651874 2.943821 12 H 2.130608 4.915110 4.306092 5.013267 4.654833 13 H 1.088632 5.996363 2.458671 4.305997 5.303416 14 H 4.042577 3.727335 5.929457 5.607852 4.023735 15 H 4.599065 2.104673 5.993879 4.916401 2.707185 16 H 4.875472 1.801866 4.765038 2.444020 1.079669 17 O 5.379930 3.115131 6.265528 4.999352 3.354617 18 S 5.257481 3.052671 5.639285 4.098116 2.929943 19 O 5.120973 4.045075 5.071295 3.743825 3.573293 11 12 13 14 15 11 C 0.000000 12 H 2.639955 0.000000 13 H 4.571447 2.494896 0.000000 14 H 1.080660 2.442298 4.764590 0.000000 15 H 1.082093 3.722027 5.559743 1.800752 0.000000 16 H 4.022950 5.608400 5.932779 5.103090 3.728761 17 O 3.144626 5.054298 6.308489 3.735454 2.732717 18 S 3.833642 5.493366 6.215424 4.640381 3.511161 19 O 4.708587 5.799874 5.970934 5.504483 4.629076 16 17 18 19 16 H 0.000000 17 O 3.983398 0.000000 18 S 3.233482 1.408931 0.000000 19 O 3.660924 2.629252 1.407396 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5046590 0.6748083 0.5839887 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3355307481 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000490 0.000201 -0.000060 Rot= 1.000000 0.000026 -0.000059 -0.000071 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128918959947E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.32D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.53D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.92D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.24D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026603 0.000017655 -0.000013635 2 6 0.000018041 0.000018726 -0.000096974 3 6 -0.000047294 0.000038367 -0.000036609 4 6 -0.000112606 0.000054845 -0.000016272 5 6 -0.000186162 0.000015371 0.000141684 6 6 -0.000153618 -0.000032997 0.000134614 7 1 -0.000013887 0.000004701 0.000001200 8 1 0.000003051 0.000006601 -0.000004047 9 1 0.000003347 0.000023544 -0.000023114 10 6 -0.000070667 0.000081990 -0.000004326 11 6 -0.000081734 0.000022131 -0.000116141 12 1 -0.000014266 -0.000020048 0.000029125 13 1 -0.000005459 -0.000009471 0.000028765 14 1 -0.000008159 -0.000001138 -0.000005120 15 1 -0.000020716 0.000001942 -0.000031311 16 1 -0.000002544 0.000009693 -0.000001622 17 8 0.000313623 -0.000127728 0.000128698 18 16 0.000313982 -0.000147345 -0.000022242 19 8 0.000091669 0.000043159 -0.000092674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313982 RMS 0.000087733 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 7 Maximum DWI gradient std dev = 0.044308703 at pt 50 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 8.76870 # 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 -2.540768 -1.209325 -0.286716 2 6 0 -1.449739 -1.370592 0.486563 3 6 0 -0.656817 -0.226131 0.967089 4 6 0 -1.046832 1.121528 0.473809 5 6 0 -2.282089 1.213743 -0.322818 6 6 0 -2.981144 0.121838 -0.687526 7 1 0 0.963696 0.379131 2.230052 8 1 0 -3.127616 -2.056987 -0.638589 9 1 0 -1.108876 -2.360156 0.791511 10 6 0 0.371114 -0.422112 1.812513 11 6 0 -0.310453 2.220768 0.707635 12 1 0 -2.595907 2.216144 -0.615265 13 1 0 -3.886741 0.189675 -1.287872 14 1 0 -0.579811 3.204042 0.349310 15 1 0 0.626550 2.215036 1.248971 16 1 0 0.652357 -1.395098 2.186443 17 8 0 2.347912 1.009389 -0.493061 18 16 0 2.264051 -0.395700 -0.434147 19 8 0 1.872276 -1.456766 -1.271496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346964 0.000000 3 C 2.467380 1.472895 0.000000 4 C 2.871083 2.524512 1.487152 0.000000 5 C 2.437104 2.833142 2.525590 1.472745 0.000000 6 C 1.458278 2.439474 2.874252 2.467720 1.346828 7 H 4.597671 3.453397 2.141841 2.770878 4.212937 8 H 1.089375 2.133631 3.469162 3.958542 3.392979 9 H 2.130094 1.090146 2.188435 3.496700 3.923126 10 C 3.674987 2.444026 1.345286 2.487072 3.778247 11 C 4.210531 3.774217 2.484874 1.343599 2.441984 12 H 3.441631 3.923315 3.496944 2.187213 1.090328 13 H 2.184298 3.394412 3.961079 3.469431 2.134233 14 H 4.871107 4.658635 3.486210 2.137866 2.703848 15 H 4.910854 4.212953 2.772325 2.144025 3.454460 16 H 4.043152 2.703517 2.137112 3.486225 4.659766 17 O 5.372565 4.587606 3.561874 3.531529 4.637635 18 S 4.875449 3.948463 3.244023 3.753440 4.823909 19 O 4.528352 3.759519 3.594724 4.267890 5.028952 6 7 8 9 10 6 C 0.000000 7 H 4.913270 0.000000 8 H 2.184291 5.559012 0.000000 9 H 3.442853 3.724064 2.492471 0.000000 10 C 4.217074 1.080500 4.574040 2.643640 0.000000 11 C 3.672135 2.707920 5.296029 4.650740 2.944504 12 H 2.130668 4.913372 4.306148 5.013263 4.653786 13 H 1.088634 5.994866 2.458725 4.306043 5.302453 14 H 4.042450 3.728233 5.928379 5.606759 4.024203 15 H 4.598582 2.108728 5.992231 4.914607 2.708759 16 H 4.874744 1.801866 4.765198 2.445224 1.079640 17 O 5.405959 3.119074 6.277360 4.995332 3.357469 18 S 5.276752 3.064187 5.645507 4.091205 2.937923 19 O 5.136993 4.056707 5.075407 3.736225 3.582612 11 12 13 14 15 11 C 0.000000 12 H 2.640718 0.000000 13 H 4.571348 2.495041 0.000000 14 H 1.080638 2.443561 4.764720 0.000000 15 H 1.082151 3.722850 5.559447 1.800786 0.000000 16 H 4.023476 5.607304 5.931761 5.103467 3.729958 17 O 3.158483 5.090436 6.338340 3.754685 2.729716 18 S 3.844170 5.520302 6.237287 4.653977 3.511444 19 O 4.712273 5.821131 5.989767 5.510252 4.624577 16 17 18 19 16 H 0.000000 17 O 3.979473 0.000000 18 S 3.234787 1.408822 0.000000 19 O 3.667336 2.629469 1.407303 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5077922 0.6711487 0.5806367 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1270865313 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000475 0.000180 -0.000092 Rot= 1.000000 0.000031 -0.000066 -0.000065 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) = -0.129362047207E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=7.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.90D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.23D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029464 0.000020637 -0.000008178 2 6 0.000011331 0.000016311 -0.000097457 3 6 -0.000042398 0.000032676 -0.000039742 4 6 -0.000098927 0.000056448 -0.000023596 5 6 -0.000170203 0.000016193 0.000141059 6 6 -0.000149955 -0.000032556 0.000136413 7 1 -0.000013012 0.000003704 0.000000514 8 1 0.000001814 0.000006607 -0.000003477 9 1 0.000001703 0.000024123 -0.000023260 10 6 -0.000065564 0.000071724 -0.000009210 11 6 -0.000064782 0.000005870 -0.000130841 12 1 -0.000011505 -0.000020679 0.000029295 13 1 -0.000003012 -0.000009551 0.000030441 14 1 -0.000006023 -0.000001793 -0.000006671 15 1 -0.000022939 -0.000000225 -0.000034821 16 1 -0.000002497 0.000008502 -0.000001857 17 8 0.000279198 -0.000115950 0.000136006 18 16 0.000294714 -0.000131774 -0.000010017 19 8 0.000091521 0.000049732 -0.000084603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294714 RMS 0.000082646 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 23 Maximum DWI gradient std dev = 0.051123005 at pt 101 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 9.03433 # 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 -2.543463 -1.209694 -0.287288 2 6 0 -1.448086 -1.369699 0.480073 3 6 0 -0.659606 -0.223622 0.964130 4 6 0 -1.053376 1.123547 0.472438 5 6 0 -2.295692 1.214691 -0.313351 6 6 0 -2.992809 0.121535 -0.678018 7 1 0 0.955685 0.385303 2.231744 8 1 0 -3.127428 -2.058337 -0.641548 9 1 0 -1.100538 -2.359131 0.777766 10 6 0 0.366666 -0.417381 1.811941 11 6 0 -0.314086 2.222594 0.697532 12 1 0 -2.615985 2.217174 -0.598302 13 1 0 -3.903370 0.188310 -1.270930 14 1 0 -0.586462 3.205609 0.340847 15 1 0 0.628474 2.216873 1.229274 16 1 0 0.650289 -1.389886 2.185243 17 8 0 2.362674 1.005289 -0.485291 18 16 0 2.272074 -0.399584 -0.433931 19 8 0 1.876990 -1.454986 -1.276718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346958 0.000000 3 C 2.467246 1.472924 0.000000 4 C 2.870812 2.524309 1.487171 0.000000 5 C 2.437152 2.833201 2.525367 1.472794 0.000000 6 C 1.458338 2.439492 2.873955 2.467587 1.346827 7 H 4.597126 3.453477 2.141682 2.770647 4.211513 8 H 1.089362 2.133646 3.469081 3.958162 3.392964 9 H 2.130159 1.090131 2.188504 3.496355 3.923153 10 C 3.674694 2.444199 1.345199 2.487015 3.777390 11 C 4.209583 3.773303 2.484840 1.343547 2.442236 12 H 3.441717 3.923333 3.496583 2.187293 1.090302 13 H 2.184333 3.394381 3.960704 3.469361 2.134254 14 H 4.870247 4.657814 3.486181 2.137828 2.704293 15 H 4.909430 4.211521 2.772267 2.144010 3.454680 16 H 4.043010 2.703922 2.137082 3.486190 4.658927 17 O 5.386607 4.592864 3.570045 3.549736 4.666240 18 S 4.885405 3.951724 3.252735 3.768295 4.846123 19 O 4.536469 3.761612 3.601663 4.277315 5.046437 6 7 8 9 10 6 C 0.000000 7 H 4.911913 0.000000 8 H 2.184329 5.558686 0.000000 9 H 3.442920 3.724784 2.492632 0.000000 10 C 4.216207 1.080500 4.573952 2.644352 0.000000 11 C 3.671805 2.709568 5.294752 4.649424 2.945301 12 H 2.130741 4.911388 4.306210 5.013253 4.652565 13 H 1.088634 5.993158 2.458786 4.306097 5.301335 14 H 4.042291 3.729321 5.927119 5.605489 4.024752 15 H 4.598032 2.113447 5.990342 4.912550 2.710597 16 H 4.873892 1.801868 4.765367 2.446594 1.079613 17 O 5.431332 3.121903 6.288994 4.990839 3.359362 18 S 5.296238 3.074858 5.652361 4.084427 2.945307 19 O 5.153524 4.067527 5.080519 3.728814 3.591311 11 12 13 14 15 11 C 0.000000 12 H 2.641582 0.000000 13 H 4.571227 2.495212 0.000000 14 H 1.080617 2.444988 4.764851 0.000000 15 H 1.082220 3.723781 5.559109 1.800825 0.000000 16 H 4.024092 5.606029 5.930569 5.103913 3.731362 17 O 3.169534 5.125279 6.367730 3.771116 2.723071 18 S 3.852823 5.546851 6.259576 4.665718 3.509062 19 O 4.714135 5.842246 6.009410 5.514187 4.617503 16 17 18 19 16 H 0.000000 17 O 3.975032 0.000000 18 S 3.235885 1.408728 0.000000 19 O 3.673446 2.629677 1.407215 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5115242 0.6676104 0.5774002 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9366314585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000458 0.000157 -0.000123 Rot= 1.000000 0.000036 -0.000072 -0.000057 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129783894649E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=7.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.88D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.22D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032115 0.000023047 -0.000002744 2 6 0.000004453 0.000014022 -0.000098044 3 6 -0.000038136 0.000027711 -0.000042673 4 6 -0.000085975 0.000059283 -0.000030314 5 6 -0.000155175 0.000017128 0.000140844 6 6 -0.000146764 -0.000031722 0.000138260 7 1 -0.000012133 0.000002909 -0.000000104 8 1 0.000000656 0.000006467 -0.000002920 9 1 0.000000161 0.000024394 -0.000023323 10 6 -0.000060981 0.000062333 -0.000013720 11 6 -0.000050461 -0.000010455 -0.000144656 12 1 -0.000008960 -0.000021005 0.000029398 13 1 -0.000000560 -0.000009546 0.000032079 14 1 -0.000004179 -0.000002444 -0.000008136 15 1 -0.000025539 -0.000002409 -0.000038161 16 1 -0.000002473 0.000007364 -0.000002053 17 8 0.000248273 -0.000105001 0.000142953 18 16 0.000278120 -0.000117784 0.000000948 19 8 0.000091789 0.000055709 -0.000077635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278120 RMS 0.000078641 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 29 Maximum DWI gradient std dev = 0.058148284 at pt 101 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 9.29996 # 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 -2.546602 -1.209921 -0.287579 2 6 0 -1.446662 -1.368907 0.473432 3 6 0 -0.662220 -0.221436 0.960826 4 6 0 -1.059386 1.125272 0.470556 5 6 0 -2.309049 1.215621 -0.303681 6 6 0 -3.004693 0.121396 -0.667958 7 1 0 0.947968 0.390847 2.233038 8 1 0 -3.128033 -2.059356 -0.644061 9 1 0 -1.092573 -2.358210 0.763678 10 6 0 0.362373 -0.413163 1.810989 11 6 0 -0.316598 2.223820 0.686043 12 1 0 -2.635607 2.218209 -0.580936 13 1 0 -3.920428 0.187270 -1.252944 14 1 0 -0.591698 3.206589 0.330834 15 1 0 0.631781 2.217802 1.207498 16 1 0 0.648143 -1.385222 2.183741 17 8 0 2.376341 1.001508 -0.476807 18 16 0 2.279982 -0.403172 -0.433401 19 8 0 1.881905 -1.452825 -1.281803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.467086 1.472953 0.000000 4 C 2.870489 2.524068 1.487188 0.000000 5 C 2.437200 2.833267 2.525105 1.472842 0.000000 6 C 1.458403 2.439515 2.873612 2.467428 1.346828 7 H 4.596520 3.453578 2.141523 2.770414 4.209912 8 H 1.089349 2.133664 3.468984 3.957718 3.392944 9 H 2.130237 1.090111 2.188578 3.495950 3.923179 10 C 3.674364 2.444405 1.345113 2.486955 3.776409 11 C 4.208495 3.772258 2.484801 1.343494 2.442515 12 H 3.441810 3.923351 3.496162 2.187377 1.090273 13 H 2.184369 3.394345 3.960269 3.469274 2.134279 14 H 4.869255 4.656872 3.486146 2.137787 2.704785 15 H 4.907817 4.209901 2.772214 2.144004 3.454927 16 H 4.042839 2.704372 2.137047 3.486149 4.657965 17 O 5.400148 4.597518 3.577043 3.566096 4.693475 18 S 4.895715 3.955106 3.260897 3.782150 4.867908 19 O 4.545235 3.763941 3.608085 4.285854 5.063736 6 7 8 9 10 6 C 0.000000 7 H 4.910388 0.000000 8 H 2.184368 5.558326 0.000000 9 H 3.442997 3.725606 2.492818 0.000000 10 C 4.215218 1.080499 4.573857 2.645172 0.000000 11 C 3.671425 2.711477 5.293292 4.647920 2.946215 12 H 2.130827 4.909146 4.306279 5.013238 4.651162 13 H 1.088632 5.991226 2.458853 4.306158 5.300056 14 H 4.042097 3.730597 5.925673 5.604036 4.025384 15 H 4.597413 2.118837 5.988202 4.910220 2.712703 16 H 4.872914 1.801873 4.765546 2.448137 1.079586 17 O 5.455884 3.123527 6.300397 4.985968 3.360264 18 S 5.315824 3.084579 5.659854 4.077903 2.952052 19 O 5.170476 4.077435 5.086657 3.721724 3.599339 11 12 13 14 15 11 C 0.000000 12 H 2.642550 0.000000 13 H 4.571082 2.495410 0.000000 14 H 1.080596 2.446587 4.764985 0.000000 15 H 1.082301 3.724826 5.558727 1.800872 0.000000 16 H 4.024799 5.604567 5.929197 5.104429 3.732975 17 O 3.177765 5.158569 6.396458 3.784696 2.712885 18 S 3.859595 5.572829 6.282146 4.675572 3.504087 19 O 4.714186 5.863073 6.029744 5.516289 4.607921 16 17 18 19 16 H 0.000000 17 O 3.970097 0.000000 18 S 3.236781 1.408651 0.000000 19 O 3.679230 2.629874 1.407133 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5158303 0.6642067 0.5742945 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7647433962 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000439 0.000133 -0.000154 Rot= 1.000000 0.000041 -0.000078 -0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130189511642E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.86D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.21D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034638 0.000024860 0.000002681 2 6 -0.000002485 0.000011896 -0.000098572 3 6 -0.000034471 0.000023422 -0.000045490 4 6 -0.000073781 0.000062852 -0.000036462 5 6 -0.000141183 0.000018034 0.000140741 6 6 -0.000143952 -0.000030359 0.000140085 7 1 -0.000011224 0.000002310 -0.000000670 8 1 -0.000000418 0.000006203 -0.000002348 9 1 -0.000001244 0.000024310 -0.000023267 10 6 -0.000056689 0.000053726 -0.000018064 11 6 -0.000038624 -0.000026433 -0.000157417 12 1 -0.000006687 -0.000020983 0.000029377 13 1 0.000001791 -0.000009420 0.000033597 14 1 -0.000002613 -0.000003105 -0.000009507 15 1 -0.000028278 -0.000004539 -0.000041162 16 1 -0.000002453 0.000006288 -0.000002244 17 8 0.000220555 -0.000095099 0.000149557 18 16 0.000263964 -0.000105120 0.000010809 19 8 0.000092432 0.000061156 -0.000071646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263964 RMS 0.000075605 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 31 Maximum DWI gradient std dev = 0.064860811 at pt 101 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 9.56559 # 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 -2.550182 -1.210006 -0.287570 2 6 0 -1.445504 -1.368218 0.466704 3 6 0 -0.664657 -0.219581 0.957200 4 6 0 -1.064849 1.126700 0.468182 5 6 0 -2.322066 1.216536 -0.293880 6 6 0 -3.016710 0.121425 -0.657411 7 1 0 0.940624 0.395744 2.233872 8 1 0 -3.129456 -2.060042 -0.646086 9 1 0 -1.085080 -2.357401 0.749374 10 6 0 0.358271 -0.409473 1.809644 11 6 0 -0.318050 2.224446 0.673284 12 1 0 -2.654619 2.219253 -0.563304 13 1 0 -3.937777 0.186566 -1.234040 14 1 0 -0.595571 3.206986 0.319388 15 1 0 0.636334 2.217823 1.183855 16 1 0 0.645942 -1.381121 2.181931 17 8 0 2.388870 0.998062 -0.467673 18 16 0 2.287750 -0.406455 -0.432573 19 8 0 1.887007 -1.450301 -1.286737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346950 0.000000 3 C 2.466902 1.472982 0.000000 4 C 2.870117 2.523790 1.487201 0.000000 5 C 2.437249 2.833337 2.524805 1.472889 0.000000 6 C 1.458472 2.439541 2.873223 2.467244 1.346830 7 H 4.595850 3.453701 2.141364 2.770177 4.208131 8 H 1.089335 2.133685 3.468869 3.957210 3.392917 9 H 2.130327 1.090087 2.188657 3.495488 3.923205 10 C 3.673998 2.444644 1.345028 2.486890 3.775304 11 C 4.207269 3.771083 2.484756 1.343437 2.442820 12 H 3.441911 3.923369 3.495682 2.187465 1.090240 13 H 2.184408 3.394305 3.959774 3.469168 2.134306 14 H 4.868133 4.655812 3.486107 2.137744 2.705323 15 H 4.906016 4.208093 2.772163 2.144006 3.455200 16 H 4.042639 2.704869 2.137009 3.486103 4.656880 17 O 5.413154 4.601605 3.582868 3.580580 4.719201 18 S 4.906354 3.958645 3.268501 3.794976 4.889145 19 O 4.554638 3.766553 3.613989 4.293498 5.080756 6 7 8 9 10 6 C 0.000000 7 H 4.908692 0.000000 8 H 2.184408 5.557930 0.000000 9 H 3.443083 3.726529 2.493031 0.000000 10 C 4.214108 1.080499 4.573754 2.646102 0.000000 11 C 3.670996 2.713640 5.291651 4.646229 2.947245 12 H 2.130926 4.906643 4.306354 5.013216 4.649579 13 H 1.088627 5.989070 2.458927 4.306226 5.298613 14 H 4.041872 3.732053 5.924043 5.602402 4.026096 15 H 4.596724 2.124876 5.985815 4.907618 2.715072 16 H 4.871810 1.801884 4.765736 2.449853 1.079561 17 O 5.479488 3.123867 6.311557 4.980829 3.360158 18 S 5.335401 3.093250 5.667985 4.071752 2.958113 19 O 5.187756 4.086344 5.093831 3.715088 3.606651 11 12 13 14 15 11 C 0.000000 12 H 2.643621 0.000000 13 H 4.570915 2.495636 0.000000 14 H 1.080576 2.448355 4.765125 0.000000 15 H 1.082393 3.725981 5.558301 1.800926 0.000000 16 H 4.025594 5.602920 5.927646 5.105012 3.734789 17 O 3.183272 5.190110 6.424353 3.795484 2.699398 18 S 3.864551 5.598075 6.304856 4.683582 3.496692 19 O 4.712507 5.883481 6.050638 5.516625 4.595992 16 17 18 19 16 H 0.000000 17 O 3.964683 0.000000 18 S 3.237458 1.408590 0.000000 19 O 3.684655 2.630059 1.407055 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5206746 0.6609455 0.5713292 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6114122896 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_IRC_PM6.chk" B after Tr= -0.000419 0.000108 -0.000182 Rot= 1.000000 0.000046 -0.000083 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130583111207E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.40D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.85D-08 Max=6.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.20D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037105 0.000026085 0.000008115 2 6 -0.000009394 0.000009971 -0.000098861 3 6 -0.000031372 0.000019729 -0.000048258 4 6 -0.000062473 0.000066555 -0.000042075 5 6 -0.000128322 0.000018774 0.000140440 6 6 -0.000141419 -0.000028384 0.000141819 7 1 -0.000010268 0.000001874 -0.000001201 8 1 -0.000001399 0.000005846 -0.000001750 9 1 -0.000002490 0.000023856 -0.000023068 10 6 -0.000052484 0.000045816 -0.000022418 11 6 -0.000029060 -0.000041532 -0.000168891 12 1 -0.000004714 -0.000020611 0.000029169 13 1 0.000003955 -0.000009154 0.000034905 14 1 -0.000001317 -0.000003759 -0.000010761 15 1 -0.000030891 -0.000006530 -0.000043646 16 1 -0.000002424 0.000005296 -0.000002449 17 8 0.000195797 -0.000086375 0.000155737 18 16 0.000251994 -0.000093536 0.000019723 19 8 0.000093388 0.000066076 -0.000066530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251994 RMS 0.000073383 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.070782107 at pt 101 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 9.83123 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001463 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005408 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00765 -9.83123 2 -0.00761 -9.56559 3 -0.00757 -9.29996 4 -0.00753 -9.03433 5 -0.00748 -8.76870 6 -0.00744 -8.50306 7 -0.00739 -8.23741 8 -0.00733 -7.97175 9 -0.00727 -7.70607 10 -0.00721 -7.44037 11 -0.00714 -7.17466 12 -0.00706 -6.90895 13 -0.00698 -6.64322 14 -0.00689 -6.37750 15 -0.00679 -6.11176 16 -0.00667 -5.84603 17 -0.00655 -5.58029 18 -0.00642 -5.31456 19 -0.00627 -5.04883 20 -0.00611 -4.78309 21 -0.00594 -4.51736 22 -0.00574 -4.25163 23 -0.00553 -3.98589 24 -0.00529 -3.72016 25 -0.00503 -3.45442 26 -0.00474 -3.18869 27 -0.00442 -2.92295 28 -0.00407 -2.65722 29 -0.00369 -2.39148 30 -0.00327 -2.12575 31 -0.00282 -1.86002 32 -0.00235 -1.59428 33 -0.00185 -1.32855 34 -0.00135 -1.06282 35 -0.00087 -0.79710 36 -0.00044 -0.53139 37 -0.00013 -0.26571 38 0.00000 0.00000 39 -0.00017 0.26571 40 -0.00080 0.53135 41 -0.00206 0.79703 42 -0.00414 1.06274 43 -0.00719 1.32847 44 -0.01124 1.59420 45 -0.01618 1.85995 46 -0.02182 2.12569 47 -0.02789 2.39144 48 -0.03409 2.65718 49 -0.04012 2.92291 50 -0.04568 3.18859 51 -0.05051 3.45414 52 -0.05442 3.71932 53 -0.05740 3.98387 54 -0.05962 4.24820 55 -0.06130 4.51272 56 -0.06262 4.77726 57 -0.06369 5.04220 58 -0.06461 5.30751 59 -0.06542 5.57298 60 -0.06613 5.83852 61 -0.06676 6.10409 62 -0.06732 6.36967 63 -0.06783 6.63526 64 -0.06828 6.90088 65 -0.06869 7.16652 66 -0.06907 7.43219 67 -0.06941 7.69788 68 -0.06971 7.96359 69 -0.06999 8.22931 70 -0.07024 8.49504 71 -0.07047 8.76078 72 -0.07067 9.02653 73 -0.07085 9.29229 74 -0.07101 9.55804 75 -0.07115 9.82380 76 -0.07127 10.08956 77 -0.07138 10.35532 78 -0.07147 10.62107 79 -0.07155 10.88682 80 -0.07161 11.15256 81 -0.07167 11.41830 82 -0.07172 11.68404 83 -0.07176 11.94978 84 -0.07180 12.21553 -------------------------------------------------------------------------- Total number of points: 83 Total number of gradient calculations: 84 Total number of Hessian calculations: 84 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.550182 -1.210006 -0.287570 2 6 0 -1.445504 -1.368218 0.466704 3 6 0 -0.664657 -0.219581 0.957200 4 6 0 -1.064849 1.126700 0.468182 5 6 0 -2.322066 1.216536 -0.293880 6 6 0 -3.016710 0.121425 -0.657411 7 1 0 0.940624 0.395744 2.233872 8 1 0 -3.129456 -2.060042 -0.646086 9 1 0 -1.085080 -2.357401 0.749374 10 6 0 0.358271 -0.409473 1.809644 11 6 0 -0.318050 2.224446 0.673284 12 1 0 -2.654619 2.219253 -0.563304 13 1 0 -3.937777 0.186566 -1.234040 14 1 0 -0.595571 3.206986 0.319388 15 1 0 0.636334 2.217823 1.183855 16 1 0 0.645942 -1.381121 2.181931 17 8 0 2.388870 0.998062 -0.467673 18 16 0 2.287750 -0.406455 -0.432573 19 8 0 1.887007 -1.450301 -1.286737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346950 0.000000 3 C 2.466902 1.472982 0.000000 4 C 2.870117 2.523790 1.487201 0.000000 5 C 2.437249 2.833337 2.524805 1.472889 0.000000 6 C 1.458472 2.439541 2.873223 2.467244 1.346830 7 H 4.595850 3.453701 2.141364 2.770177 4.208131 8 H 1.089335 2.133685 3.468869 3.957210 3.392917 9 H 2.130327 1.090087 2.188657 3.495488 3.923205 10 C 3.673998 2.444644 1.345028 2.486890 3.775304 11 C 4.207269 3.771083 2.484756 1.343437 2.442820 12 H 3.441911 3.923369 3.495682 2.187465 1.090240 13 H 2.184408 3.394305 3.959774 3.469168 2.134306 14 H 4.868133 4.655812 3.486107 2.137744 2.705323 15 H 4.906016 4.208093 2.772163 2.144006 3.455200 16 H 4.042639 2.704869 2.137009 3.486103 4.656880 17 O 5.413154 4.601605 3.582868 3.580580 4.719201 18 S 4.906354 3.958645 3.268501 3.794976 4.889145 19 O 4.554638 3.766553 3.613989 4.293498 5.080756 6 7 8 9 10 6 C 0.000000 7 H 4.908692 0.000000 8 H 2.184408 5.557930 0.000000 9 H 3.443083 3.726529 2.493031 0.000000 10 C 4.214108 1.080499 4.573754 2.646102 0.000000 11 C 3.670996 2.713640 5.291651 4.646229 2.947245 12 H 2.130926 4.906643 4.306354 5.013216 4.649579 13 H 1.088627 5.989070 2.458927 4.306226 5.298613 14 H 4.041872 3.732053 5.924043 5.602402 4.026096 15 H 4.596724 2.124876 5.985815 4.907618 2.715072 16 H 4.871810 1.801884 4.765736 2.449853 1.079561 17 O 5.479488 3.123867 6.311557 4.980829 3.360158 18 S 5.335401 3.093250 5.667985 4.071752 2.958113 19 O 5.187756 4.086344 5.093831 3.715088 3.606651 11 12 13 14 15 11 C 0.000000 12 H 2.643621 0.000000 13 H 4.570915 2.495636 0.000000 14 H 1.080576 2.448355 4.765125 0.000000 15 H 1.082393 3.725981 5.558301 1.800926 0.000000 16 H 4.025594 5.602920 5.927646 5.105012 3.734789 17 O 3.183272 5.190110 6.424353 3.795484 2.699398 18 S 3.864551 5.598075 6.304856 4.683582 3.496692 19 O 4.712507 5.883481 6.050638 5.516625 4.595992 16 17 18 19 16 H 0.000000 17 O 3.964683 0.000000 18 S 3.237458 1.408590 0.000000 19 O 3.684655 2.630059 1.407055 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5206746 0.6609455 0.5713292 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18659 -1.11843 -1.09018 -1.01278 -0.99030 Alpha occ. eigenvalues -- -0.90303 -0.83589 -0.76733 -0.73671 -0.71991 Alpha occ. eigenvalues -- -0.62809 -0.60557 -0.59299 -0.56112 -0.54510 Alpha occ. eigenvalues -- -0.54125 -0.52735 -0.52364 -0.50841 -0.49100 Alpha occ. eigenvalues -- -0.48655 -0.44860 -0.44032 -0.43999 -0.42681 Alpha occ. eigenvalues -- -0.40058 -0.39696 -0.35204 -0.31919 Alpha virt. eigenvalues -- -0.02976 -0.01290 0.01531 0.03718 0.03973 Alpha virt. eigenvalues -- 0.09352 0.11225 0.13954 0.14317 0.15385 Alpha virt. eigenvalues -- 0.16796 0.18938 0.19573 0.19906 0.21106 Alpha virt. eigenvalues -- 0.21447 0.21705 0.22046 0.22288 0.22488 Alpha virt. eigenvalues -- 0.22668 0.22791 0.23884 0.30516 0.31330 Alpha virt. eigenvalues -- 0.31678 0.32812 0.35404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.110235 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.194931 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.901487 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.984096 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148147 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155990 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.834479 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853630 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.843953 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.428336 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.317298 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849569 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850885 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843924 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834798 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839114 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.582263 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.855095 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.571771 Mulliken charges: 1 1 C -0.110235 2 C -0.194931 3 C 0.098513 4 C 0.015904 5 C -0.148147 6 C -0.155990 7 H 0.165521 8 H 0.146370 9 H 0.156047 10 C -0.428336 11 C -0.317298 12 H 0.150431 13 H 0.149115 14 H 0.156076 15 H 0.165202 16 H 0.160886 17 O -0.582263 18 S 1.144905 19 O -0.571771 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.036135 2 C -0.038884 3 C 0.098513 4 C 0.015904 5 C 0.002284 6 C -0.006876 10 C -0.101929 11 C 0.003980 17 O -0.582263 18 S 1.144905 19 O -0.571771 APT charges: 1 1 C -0.110235 2 C -0.194931 3 C 0.098513 4 C 0.015904 5 C -0.148147 6 C -0.155990 7 H 0.165521 8 H 0.146370 9 H 0.156047 10 C -0.428336 11 C -0.317298 12 H 0.150431 13 H 0.149115 14 H 0.156076 15 H 0.165202 16 H 0.160886 17 O -0.582263 18 S 1.144905 19 O -0.571771 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.036135 2 C -0.038884 3 C 0.098513 4 C 0.015904 5 C 0.002284 6 C -0.006876 10 C -0.101929 11 C 0.003980 17 O -0.582263 18 S 1.144905 19 O -0.571771 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.2629 Z= 1.4869 Tot= 1.5153 N-N= 3.286114122896D+02 E-N=-5.858631318832D+02 KE=-3.419242602785D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.540 17.861 120.043 34.992 10.028 44.923 This type of calculation cannot be archived. WAR ES EIN GOTT DER DIESE ZEICHEN SCHRIEB? - LUDWIG BOLTZMANN, QUOTING GOETHE, ABOUT MAXWELL'S EQUATIONS. Job cpu time: 0 days 2 hours 51 minutes 7.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 18:22:31 2017.