Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13348. 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 09-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.ch k Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=1000,calcall) pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=1000,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=1000,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=1000,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.35294 0.51084 0. C -1.26518 0.27986 0.77253 C -0.32704 1.34663 1.11195 C -0.60019 2.68041 0.58375 C -1.77333 2.85551 -0.26694 C -2.61601 1.83087 -0.53559 H -3.05694 -0.28445 -0.24545 H -1.0522 -0.71207 1.16997 H -1.94748 3.85372 -0.66965 H -3.49904 1.96102 -1.15742 O 1.98025 0.29984 -0.92728 S 2.22831 1.40252 -0.05799 O 1.92966 2.81428 -0.21788 C 0.29184 3.70377 0.75606 H 0.22044 4.63147 0.2013 H 1.04917 3.72387 1.53212 C 0.84097 1.06129 1.77751 H 1.40755 1.81136 2.31681 H 1.07264 0.05479 2.10235 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path =1000 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.352941 0.510836 0.000000 2 6 0 -1.265175 0.279859 0.772531 3 6 0 -0.327044 1.346635 1.111947 4 6 0 -0.600186 2.680407 0.583746 5 6 0 -1.773327 2.855515 -0.266939 6 6 0 -2.616005 1.830866 -0.535593 7 1 0 -3.056943 -0.284451 -0.245450 8 1 0 -1.052203 -0.712065 1.169970 9 1 0 -1.947481 3.853717 -0.669645 10 1 0 -3.499035 1.961021 -1.157417 11 8 0 1.980250 0.299839 -0.927282 12 16 0 2.228309 1.402523 -0.057992 13 8 0 1.929659 2.814284 -0.217884 14 6 0 0.291838 3.703772 0.756063 15 1 0 0.220436 4.631474 0.201295 16 1 0 1.049168 3.723873 1.532120 17 6 0 0.840971 1.061294 1.777512 18 1 0 1.407551 1.811361 2.316807 19 1 0 1.072645 0.054786 2.102347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354027 0.000000 3 C 2.457487 1.460583 0.000000 4 C 2.849552 2.498095 1.460326 0.000000 5 C 2.429965 2.823601 2.503953 1.459653 0.000000 6 C 1.448634 2.437530 2.861505 2.457268 1.353583 7 H 1.090113 2.136624 3.457646 3.938731 3.392273 8 H 2.134534 1.089600 2.183453 3.472297 3.913100 9 H 3.433318 3.913806 3.476398 2.182395 1.090371 10 H 2.180867 3.397225 3.948292 3.457237 2.138022 11 O 4.436318 3.663679 3.252360 3.822167 4.588777 12 S 4.667582 3.762256 2.810998 3.169416 4.262386 13 O 4.867649 4.196570 3.002524 2.657188 3.703540 14 C 4.214419 3.761348 2.462877 1.368457 2.455805 15 H 4.862350 4.633563 3.452418 2.150896 2.710787 16 H 4.923956 4.218340 2.778806 2.169932 3.457909 17 C 3.696434 2.460991 1.374284 2.474578 3.772739 18 H 4.604374 3.445831 2.162517 2.791012 4.228946 19 H 4.045057 2.698976 2.146834 3.463870 4.642968 6 7 8 9 10 6 C 0.000000 7 H 2.180178 0.000000 8 H 3.438156 2.491034 0.000000 9 H 2.134671 4.305262 5.003206 0.000000 10 H 1.087818 2.463590 4.306867 2.495504 0.000000 11 O 4.860352 5.116601 3.823374 5.303159 5.730188 12 S 4.886610 5.551118 4.091593 4.880542 5.858594 13 O 4.661664 5.871041 4.822113 4.039396 5.575078 14 C 3.692114 5.303139 4.634370 2.658886 4.590131 15 H 4.053616 5.925126 5.577755 2.462378 4.776179 16 H 4.614369 6.007209 4.921835 3.720824 5.570225 17 C 4.230057 4.593162 2.664210 4.643454 5.315917 18 H 4.932096 5.557814 3.705847 4.934202 6.013919 19 H 4.870249 4.762429 2.443843 5.589005 5.929591 11 12 13 14 15 11 O 0.000000 12 S 1.425872 0.000000 13 O 2.613090 1.451836 0.000000 14 C 4.155857 3.115823 2.102907 0.000000 15 H 4.809750 3.811156 2.529690 1.083281 0.000000 16 H 4.317358 3.050819 2.159891 1.084535 1.811527 17 C 3.032108 2.325988 2.870509 2.885757 3.951672 18 H 3.624472 2.545675 2.775448 2.694802 3.719902 19 H 3.172136 2.796251 3.705776 3.967019 5.028552 16 17 18 19 16 H 0.000000 17 C 2.681956 0.000000 18 H 2.098064 1.083722 0.000000 19 H 3.713207 1.082704 1.801030 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6575510 0.8107104 0.6888282 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0604050796 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540824679791E-02 A.U. after 22 cycles NFock= 21 Conv=0.96D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-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=2.52D-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 -1.01589 -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 -0.51715 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39985 -0.37827 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16929 0.18169 0.18731 0.19370 0.20682 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22320 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29400 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058301 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243018 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808431 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141905 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079280 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209057 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.857453 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.838215 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856483 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846398 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.621885 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.808485 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.645438 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.101477 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852581 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.848872 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.529634 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826681 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.826406 Mulliken charges: 1 1 C -0.058301 2 C -0.243018 3 C 0.191569 4 C -0.141905 5 C -0.079280 6 C -0.209057 7 H 0.142547 8 H 0.161785 9 H 0.143517 10 H 0.153602 11 O -0.621885 12 S 1.191515 13 O -0.645438 14 C -0.101477 15 H 0.147419 16 H 0.151128 17 C -0.529634 18 H 0.173319 19 H 0.173594 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084246 2 C -0.081232 3 C 0.191569 4 C -0.141905 5 C 0.064236 6 C -0.055455 11 O -0.621885 12 S 1.191515 13 O -0.645438 14 C 0.197070 17 C -0.182722 APT charges: 1 1 C -0.058301 2 C -0.243018 3 C 0.191569 4 C -0.141905 5 C -0.079280 6 C -0.209057 7 H 0.142547 8 H 0.161785 9 H 0.143517 10 H 0.153602 11 O -0.621885 12 S 1.191515 13 O -0.645438 14 C -0.101477 15 H 0.147419 16 H 0.151128 17 C -0.529634 18 H 0.173319 19 H 0.173594 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.084246 2 C -0.081232 3 C 0.191569 4 C -0.141905 5 C 0.064236 6 C -0.055455 11 O -0.621885 12 S 1.191515 13 O -0.645438 14 C 0.197070 17 C -0.182722 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4337 Y= 1.3980 Z= 2.4957 Tot= 2.8932 N-N= 3.410604050796D+02 E-N=-6.107010927272D+02 KE=-3.438846707560D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.478 5.262 124.275 19.025 1.581 50.906 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001492 -0.000000749 0.000002117 2 6 -0.000002104 -0.000000177 -0.000001627 3 6 0.000003257 0.000001037 0.000006916 4 6 0.000002829 0.000007512 -0.000001206 5 6 0.000000287 -0.000004060 -0.000002074 6 6 0.000000523 0.000002585 0.000000247 7 1 0.000000456 -0.000000158 -0.000000338 8 1 0.000000719 -0.000000325 -0.000000777 9 1 -0.000000259 0.000000061 0.000000324 10 1 -0.000000121 0.000000094 0.000000406 11 8 0.000001060 0.000000102 -0.000000539 12 16 -0.000013756 0.000002017 0.000000527 13 8 0.000006183 -0.000001642 0.000006339 14 6 -0.000002362 -0.000010032 -0.000007382 15 1 -0.000000760 0.000000883 0.000002173 16 1 -0.000000392 0.000000271 0.000000451 17 6 0.000003343 0.000002744 -0.000005891 18 1 -0.000000847 -0.000001134 0.000000882 19 1 0.000000453 0.000000970 -0.000000547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013756 RMS 0.000003430 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 -2.557606 -1.160498 -0.211065 2 6 0 -1.468676 -1.391702 0.562065 3 6 0 -0.531136 -0.325795 0.897260 4 6 0 -0.802668 1.003856 0.370042 5 6 0 -1.974818 1.182630 -0.477537 6 6 0 -2.819974 0.158078 -0.745876 7 1 0 -3.261336 -1.956407 -0.455501 8 1 0 -1.256400 -2.383648 0.959607 9 1 0 -2.149011 2.180914 -0.879856 10 1 0 -3.703304 0.290336 -1.366711 11 8 0 1.774238 -1.370136 -1.137670 12 16 0 2.019493 -0.269366 -0.262514 13 8 0 1.709621 1.146848 -0.421530 14 6 0 0.104590 2.022257 0.533002 15 1 0 0.039471 2.945244 -0.031112 16 1 0 0.842423 2.051368 1.328423 17 6 0 0.648322 -0.611708 1.552390 18 1 0 1.201735 0.136563 2.108479 19 1 0 0.876581 -1.619009 1.877954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355343 0.000000 3 C 2.455950 1.458593 0.000000 4 C 2.846388 2.493820 1.455905 0.000000 5 C 2.429176 2.822081 2.499926 1.457494 0.000000 6 C 1.446894 2.436911 2.858812 2.455634 1.354991 7 H 1.090163 2.137279 3.455842 3.935700 3.392517 8 H 2.135347 1.089522 2.182809 3.468234 3.911502 9 H 3.432094 3.912235 3.472643 2.181823 1.090310 10 H 2.180152 3.397498 3.945609 3.455303 2.138805 11 O 4.434796 3.661428 3.247513 3.814378 4.583428 12 S 4.663325 3.755914 2.802494 3.160034 4.255473 13 O 4.855653 4.184885 2.988123 2.637921 3.685039 14 C 4.215549 3.759139 2.459712 1.373613 2.459696 15 H 4.861513 4.629845 3.447776 2.153859 2.713570 16 H 4.924053 4.217014 2.779113 2.173038 3.457317 17 C 3.699853 2.463902 1.379153 2.472522 3.771090 18 H 4.603835 3.443556 2.164179 2.791414 4.227556 19 H 4.045722 2.698788 2.148448 3.460216 4.639827 6 7 8 9 10 6 C 0.000000 7 H 2.179488 0.000000 8 H 3.437123 2.490950 0.000000 9 H 2.135417 4.305203 5.001561 0.000000 10 H 1.087750 2.464446 4.306889 2.495424 0.000000 11 O 4.857543 5.115278 3.822374 5.297953 5.728272 12 S 4.882293 5.547117 4.085981 4.874568 5.855163 13 O 4.647590 5.860184 4.813442 4.020994 5.561182 14 C 3.696454 5.304373 4.631014 2.664594 4.594402 15 H 4.056551 5.924662 5.572961 2.468607 4.779198 16 H 4.615237 6.007119 4.920412 3.720478 5.570334 17 C 4.231273 4.596223 2.668170 4.641081 5.317094 18 H 4.931729 5.556394 3.703214 4.933256 6.013319 19 H 4.868987 4.762478 2.444921 5.585619 5.928642 11 12 13 14 15 11 O 0.000000 12 S 1.427495 0.000000 13 O 2.617678 1.458413 0.000000 14 C 4.133666 3.090507 2.062425 0.000000 15 H 4.780835 3.782558 2.485166 1.083683 0.000000 16 H 4.319326 3.049980 2.152329 1.085328 1.814409 17 C 3.013191 2.300258 2.848725 2.876207 3.940822 18 H 3.624277 2.540692 2.771204 2.691040 3.717176 19 H 3.156218 2.776578 3.692092 3.957737 5.017737 16 17 18 19 16 H 0.000000 17 C 2.679516 0.000000 18 H 2.098588 1.084163 0.000000 19 H 3.711444 1.082935 1.800250 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6663660 0.8140749 0.6909317 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4261831969 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.chk" B after Tr= -0.385841 -3.160912 -0.399396 Rot= 1.000000 0.000027 -0.000017 0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.557957928999E-02 A.U. after 15 cycles NFock= 14 Conv=0.68D-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 -0.000145925 0.000235011 -0.000059515 2 6 0.000199005 0.000172442 0.000188136 3 6 -0.000347927 0.000148306 -0.000556570 4 6 -0.000156233 -0.000765380 -0.000287289 5 6 0.000407969 0.000039380 0.000197078 6 6 -0.000025693 -0.000187871 0.000126558 7 1 0.000002082 0.000005378 0.000007287 8 1 0.000002729 0.000007920 0.000004208 9 1 0.000022712 -0.000003693 0.000007563 10 1 0.000003153 0.000014514 0.000014210 11 8 -0.000260102 0.000301361 0.000123960 12 16 -0.001215577 -0.000225087 0.001941845 13 8 -0.002404363 0.001273821 0.001143941 14 6 0.002404480 -0.000879668 -0.001289051 15 1 0.000156199 -0.000119089 -0.000117124 16 1 -0.000187884 0.000064118 0.000007254 17 6 0.001602272 0.000016422 -0.001423280 18 1 -0.000097997 -0.000090362 0.000044169 19 1 0.000041099 -0.000007522 -0.000073379 ------------------------------------------------------------------- Cartesian Forces: Max 0.002404480 RMS 0.000709637 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003060 at pt 43 Maximum DWI gradient std dev = 0.071711793 at pt 42 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 0.26570 # 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 -2.558251 -1.159142 -0.211111 2 6 0 -1.467911 -1.390416 0.563101 3 6 0 -0.531959 -0.325205 0.893720 4 6 0 -0.801856 0.999451 0.367865 5 6 0 -1.972341 1.182429 -0.476284 6 6 0 -2.819942 0.157450 -0.744885 7 1 0 -3.261152 -1.956103 -0.454736 8 1 0 -1.256146 -2.382510 0.960288 9 1 0 -2.146776 2.180614 -0.878531 10 1 0 -3.703165 0.291989 -1.365261 11 8 0 1.772507 -1.368237 -1.136950 12 16 0 2.015365 -0.269198 -0.256121 13 8 0 1.694031 1.153472 -0.413621 14 6 0 0.122577 2.013108 0.521245 15 1 0 0.060196 2.932572 -0.049671 16 1 0 0.837393 2.053346 1.337721 17 6 0 0.660046 -0.611483 1.538973 18 1 0 1.197980 0.134346 2.113716 19 1 0 0.882773 -1.619396 1.867327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357104 0.000000 3 C 2.453968 1.456019 0.000000 4 C 2.842474 2.488616 1.450545 0.000000 5 C 2.428284 2.820337 2.494909 1.454684 0.000000 6 C 1.444580 2.436125 2.855319 2.453539 1.356892 7 H 1.090216 2.138155 3.453499 3.931935 3.392917 8 H 2.136418 1.089427 2.182059 3.463380 3.909663 9 H 3.430559 3.910424 3.468088 2.181160 1.090231 10 H 2.179145 3.397856 3.942141 3.452800 2.139840 11 O 4.433549 3.659368 3.243778 3.807591 4.578893 12 S 4.659612 3.749862 2.795376 3.152072 4.249411 13 O 4.844697 4.174114 2.975005 2.619903 3.667021 14 C 4.217387 3.757044 2.456595 1.380435 2.464503 15 H 4.860499 4.625886 3.442926 2.157412 2.715917 16 H 4.924363 4.215918 2.780246 2.176798 3.455968 17 C 3.704073 2.467238 1.385346 2.470579 3.769462 18 H 4.602956 3.440390 2.166164 2.792086 4.225816 19 H 4.046280 2.697991 2.150421 3.456113 4.636207 6 7 8 9 10 6 C 0.000000 7 H 2.178522 0.000000 8 H 3.435763 2.490816 0.000000 9 H 2.136401 4.305098 4.999658 0.000000 10 H 1.087681 2.465431 4.306858 2.495227 0.000000 11 O 4.855102 5.113582 3.820980 5.293572 5.726382 12 S 4.878638 5.543169 4.080259 4.869537 5.852069 13 O 4.634409 5.850212 4.805656 4.002869 5.547747 14 C 3.702022 5.306298 4.627644 2.671590 4.599724 15 H 4.059534 5.924067 5.568021 2.474505 4.781877 16 H 4.616034 6.007217 4.919571 3.719305 5.570023 17 C 4.232917 4.599856 2.672677 4.638791 5.318689 18 H 4.931109 5.554348 3.699688 4.932358 6.012434 19 H 4.867333 4.762086 2.445411 5.581934 5.927381 11 12 13 14 15 11 O 0.000000 12 S 1.429240 0.000000 13 O 2.624572 1.466988 0.000000 14 C 4.111613 3.065267 2.020498 0.000000 15 H 4.755117 3.757211 2.442759 1.084090 0.000000 16 H 4.325004 3.053221 2.147277 1.085916 1.817121 17 C 2.995131 2.275172 2.827864 2.865854 3.929877 18 H 3.626936 2.539113 2.769859 2.687416 3.715490 19 H 3.143308 2.759498 3.680987 3.947774 5.007187 16 17 18 19 16 H 0.000000 17 C 2.678296 0.000000 18 H 2.101132 1.084418 0.000000 19 H 3.711008 1.083195 1.798798 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6746254 0.8171884 0.6928277 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7596574625 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.chk" B after Tr= 0.000220 -0.000118 -0.000108 Rot= 1.000000 0.000020 -0.000001 0.000034 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.620346760059E-02 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=9.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.47D-04 Max=5.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.10D-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=6.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.57D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.38D-08 Max=3.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.78D-09 Max=5.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000291493 0.000484320 -0.000110719 2 6 0.000359482 0.000408300 0.000396730 3 6 -0.000605148 0.000240576 -0.001197806 4 6 -0.000142184 -0.001573829 -0.000676084 5 6 0.000832515 0.000042001 0.000467281 6 6 -0.000044843 -0.000358336 0.000292457 7 1 0.000007021 0.000008610 0.000014786 8 1 0.000005889 0.000023756 0.000013605 9 1 0.000051644 -0.000007670 0.000027311 10 1 0.000005639 0.000036217 0.000029736 11 8 -0.000644683 0.000669287 0.000279417 12 16 -0.002933180 -0.000326448 0.004744922 13 8 -0.005972634 0.002998954 0.002959258 14 6 0.005650663 -0.002420977 -0.003253152 15 1 0.000436000 -0.000272487 -0.000374348 16 1 -0.000306276 0.000101263 0.000106503 17 6 0.003641063 0.000089781 -0.003615759 18 1 -0.000170798 -0.000135104 0.000109500 19 1 0.000121321 -0.000008215 -0.000213637 ------------------------------------------------------------------- Cartesian Forces: Max 0.005972634 RMS 0.001715136 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 = 0.000004386 at pt 68 Maximum DWI gradient std dev = 0.039738590 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 0.53133 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.559048 -1.157684 -0.211347 2 6 0 -1.467064 -1.389042 0.564263 3 6 0 -0.533393 -0.324497 0.890006 4 6 0 -0.801637 0.994733 0.365707 5 6 0 -1.969910 1.182343 -0.474760 6 6 0 -2.820011 0.156518 -0.743915 7 1 0 -3.260814 -1.955944 -0.454217 8 1 0 -1.255834 -2.381392 0.960810 9 1 0 -2.144725 2.180267 -0.877242 10 1 0 -3.702880 0.293500 -1.364158 11 8 0 1.770817 -1.366744 -1.136353 12 16 0 2.011618 -0.269433 -0.249987 13 8 0 1.678541 1.161115 -0.405768 14 6 0 0.141197 2.004051 0.509545 15 1 0 0.078917 2.920990 -0.066390 16 1 0 0.830654 2.056707 1.347649 17 6 0 0.671849 -0.611077 1.526027 18 1 0 1.193010 0.131861 2.120086 19 1 0 0.887781 -1.619511 1.858244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359238 0.000000 3 C 2.451623 1.452964 0.000000 4 C 2.838025 2.482861 1.444718 0.000000 5 C 2.427384 2.818589 2.489324 1.451360 0.000000 6 C 1.441824 2.435272 2.851262 2.451061 1.359203 7 H 1.090265 2.139210 3.450706 3.927635 3.393478 8 H 2.137705 1.089324 2.181227 3.458130 3.907809 9 H 3.428848 3.908596 3.463148 2.180435 1.090140 10 H 2.177902 3.398327 3.938124 3.449837 2.141087 11 O 4.432502 3.657385 3.240647 3.801352 4.574778 12 S 4.656337 3.744029 2.789211 3.145091 4.243907 13 O 4.834438 4.164024 2.962892 2.602718 3.649166 14 C 4.219903 3.755340 2.453968 1.388650 2.469987 15 H 4.859573 4.622137 3.438430 2.161608 2.717969 16 H 4.924720 4.215019 2.782121 2.180911 3.453817 17 C 3.708901 2.470864 1.392574 2.469034 3.768076 18 H 4.601787 3.436527 2.168370 2.793028 4.223837 19 H 4.046866 2.696813 2.152739 3.451966 4.632461 6 7 8 9 10 6 C 0.000000 7 H 2.177321 0.000000 8 H 3.434199 2.490633 0.000000 9 H 2.137603 4.304979 4.997729 0.000000 10 H 1.087623 2.466457 4.306804 2.494961 0.000000 11 O 4.852838 5.111729 3.819452 5.289602 5.724480 12 S 4.875453 5.539365 4.074634 4.865148 5.849254 13 O 4.621746 5.840859 4.798692 3.984761 5.534525 14 C 3.708543 5.308867 4.624656 2.679490 4.605831 15 H 4.062650 5.923571 5.563448 2.480067 4.784339 16 H 4.616570 6.007345 4.919329 3.717296 5.569177 17 C 4.234965 4.603897 2.677582 4.636852 5.320685 18 H 4.930258 5.551802 3.695564 4.931573 6.011308 19 H 4.865515 4.761460 2.445595 5.578287 5.926015 11 12 13 14 15 11 O 0.000000 12 S 1.430986 0.000000 13 O 2.632934 1.477050 0.000000 14 C 4.089853 3.040410 1.977818 0.000000 15 H 4.732019 3.734680 2.402318 1.084600 0.000000 16 H 4.332919 3.059092 2.143705 1.086528 1.819781 17 C 2.977756 2.250761 2.808190 2.855472 3.919548 18 H 3.630987 2.539370 2.770387 2.684259 3.714986 19 H 3.132292 2.744149 3.671912 3.937839 4.997462 16 17 18 19 16 H 0.000000 17 C 2.678453 0.000000 18 H 2.105468 1.084652 0.000000 19 H 3.711947 1.083482 1.796949 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6823435 0.8201178 0.6945587 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0670874877 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.chk" B after Tr= 0.000157 -0.000094 -0.000060 Rot= 1.000000 0.000016 0.000008 0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.746371223153E-02 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-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 -0.000528354 0.000841157 -0.000224089 2 6 0.000577393 0.000759339 0.000706031 3 6 -0.001079846 0.000371266 -0.002072935 4 6 -0.000247341 -0.002678826 -0.001198328 5 6 0.001369532 0.000057523 0.000915662 6 6 -0.000096583 -0.000664852 0.000511340 7 1 0.000019493 0.000007929 0.000017478 8 1 0.000014060 0.000045062 0.000019395 9 1 0.000087034 -0.000015639 0.000053370 10 1 0.000013961 0.000062166 0.000040401 11 8 -0.001156744 0.000964123 0.000418825 12 16 -0.004953085 -0.000777944 0.008346566 13 8 -0.010782643 0.005805763 0.005438220 14 6 0.010217453 -0.004572564 -0.005968037 15 1 0.000759319 -0.000468013 -0.000661444 16 1 -0.000487326 0.000189181 0.000278494 17 6 0.006369837 0.000265554 -0.006499957 18 1 -0.000292886 -0.000189436 0.000242931 19 1 0.000196727 -0.000001790 -0.000363922 ------------------------------------------------------------------- Cartesian Forces: Max 0.010782643 RMS 0.003085663 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 = 0.017417063 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 0.79702 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.559992 -1.156141 -0.211743 2 6 0 -1.466129 -1.387609 0.565541 3 6 0 -0.535330 -0.323793 0.886185 4 6 0 -0.801933 0.989835 0.363507 5 6 0 -1.967517 1.182378 -0.473008 6 6 0 -2.820174 0.155315 -0.742955 7 1 0 -3.260335 -1.955913 -0.453912 8 1 0 -1.255485 -2.380334 0.961173 9 1 0 -2.142840 2.179889 -0.876017 10 1 0 -3.702477 0.294887 -1.363357 11 8 0 1.769163 -1.365576 -1.135848 12 16 0 2.008204 -0.270023 -0.244094 13 8 0 1.663179 1.169650 -0.397960 14 6 0 0.160343 1.995096 0.497905 15 1 0 0.095824 2.910482 -0.081387 16 1 0 0.822501 2.061183 1.357682 17 6 0 0.683643 -0.610543 1.513580 18 1 0 1.187168 0.129135 2.127102 19 1 0 0.891919 -1.619441 1.850340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361721 0.000000 3 C 2.448981 1.449450 0.000000 4 C 2.833178 2.476734 1.438710 0.000000 5 C 2.426511 2.816879 2.483368 1.447555 0.000000 6 C 1.438680 2.434382 2.846780 2.448260 1.361893 7 H 1.090303 2.140427 3.447511 3.922925 3.394203 8 H 2.139186 1.089219 2.180277 3.452673 3.905993 9 H 3.427007 3.906798 3.458016 2.179606 1.090039 10 H 2.176458 3.398925 3.933704 3.446471 2.142532 11 O 4.431638 3.655451 3.237996 3.795598 4.571018 12 S 4.653457 3.738382 2.783880 3.138995 4.238895 13 O 4.824847 4.154573 2.951752 2.586299 3.631494 14 C 4.223046 3.754022 2.451931 1.398066 2.476080 15 H 4.858783 4.618636 3.434397 2.166283 2.719759 16 H 4.924990 4.214200 2.784623 2.185168 3.450786 17 C 3.714241 2.474698 1.400622 2.467957 3.766928 18 H 4.600363 3.432051 2.170718 2.794207 4.221603 19 H 4.047533 2.695338 2.155304 3.447916 4.628662 6 7 8 9 10 6 C 0.000000 7 H 2.175907 0.000000 8 H 3.432466 2.490387 0.000000 9 H 2.139016 4.304861 4.995829 0.000000 10 H 1.087583 2.467525 4.306741 2.494635 0.000000 11 O 4.850721 5.109734 3.817816 5.285982 5.722564 12 S 4.872680 5.535680 4.069121 4.861333 5.846686 13 O 4.609593 5.832089 4.792517 3.966724 5.521545 14 C 3.715913 5.312012 4.622074 2.688209 4.612633 15 H 4.065914 5.923206 5.559289 2.485320 4.786634 16 H 4.616719 6.007369 4.919585 3.714397 5.567699 17 C 4.237360 4.608254 2.682821 4.635266 5.323026 18 H 4.929169 5.548815 3.690986 4.930849 6.009942 19 H 4.863597 4.760673 2.445592 5.574737 5.924607 11 12 13 14 15 11 O 0.000000 12 S 1.432691 0.000000 13 O 2.642552 1.488413 0.000000 14 C 4.068361 3.015943 1.934541 0.000000 15 H 4.711329 3.714738 2.363750 1.085207 0.000000 16 H 4.342412 3.066937 2.140993 1.087215 1.822166 17 C 2.961063 2.227068 2.789723 2.845134 3.909867 18 H 3.635894 2.540866 2.772218 2.681503 3.715420 19 H 3.122711 2.730142 3.664522 3.927997 4.988540 16 17 18 19 16 H 0.000000 17 C 2.679870 0.000000 18 H 2.111350 1.084929 0.000000 19 H 3.714098 1.083818 1.794795 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6895427 0.8228779 0.6961341 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3518139537 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.chk" B after Tr= 0.000107 -0.000074 -0.000029 Rot= 1.000000 0.000013 0.000016 0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.954948234244E-02 A.U. after 16 cycles NFock= 15 Conv=0.84D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=7.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.93D-04 Max=6.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.77D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.28D-06 Max=8.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.40D-06 Max=2.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.36D-07 Max=8.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.70D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.27D-08 Max=5.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.69D-09 Max=9.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000877715 0.001312938 -0.000409698 2 6 0.000867128 0.001201045 0.001130243 3 6 -0.001800578 0.000461546 -0.003167921 4 6 -0.000520192 -0.004032220 -0.001891514 5 6 0.002008216 0.000126151 0.001545048 6 6 -0.000189532 -0.001136527 0.000786329 7 1 0.000039339 0.000002885 0.000014838 8 1 0.000024453 0.000068249 0.000020657 9 1 0.000126860 -0.000026963 0.000081008 10 1 0.000029013 0.000091033 0.000043701 11 8 -0.001787036 0.001165241 0.000538576 12 16 -0.007100206 -0.001736460 0.012598731 13 8 -0.016696980 0.009817546 0.008468064 14 6 0.016048195 -0.007231392 -0.009341240 15 1 0.001091173 -0.000676651 -0.000950016 16 1 -0.000749944 0.000339821 0.000496956 17 6 0.009689590 0.000508059 -0.009879754 18 1 -0.000464994 -0.000262043 0.000429598 19 1 0.000263210 0.000007741 -0.000513608 ------------------------------------------------------------------- Cartesian Forces: Max 0.016696980 RMS 0.004785148 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 = 0.000003862 at pt 69 Maximum DWI gradient std dev = 0.009325430 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 1.06272 # 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 -2.561066 -1.154539 -0.212252 2 6 0 -1.465128 -1.386153 0.566916 3 6 0 -0.537585 -0.323235 0.882330 4 6 0 -0.802589 0.984935 0.361202 5 6 0 -1.965162 1.182533 -0.471079 6 6 0 -2.820412 0.153903 -0.741994 7 1 0 -3.259747 -1.955984 -0.453772 8 1 0 -1.255140 -2.379363 0.961404 9 1 0 -2.141085 2.179500 -0.874879 10 1 0 -3.701972 0.296183 -1.362811 11 8 0 1.767523 -1.364650 -1.135410 12 16 0 2.005069 -0.270907 -0.238388 13 8 0 1.647908 1.178953 -0.390200 14 6 0 0.179888 1.986189 0.486306 15 1 0 0.111156 2.900926 -0.094863 16 1 0 0.813194 2.066537 1.367352 17 6 0 0.695319 -0.609938 1.501591 18 1 0 1.180792 0.126185 2.134310 19 1 0 0.895478 -1.619288 1.843233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364488 0.000000 3 C 2.446150 1.445550 0.000000 4 C 2.828151 2.470492 1.432868 0.000000 5 C 2.425695 2.815247 2.477303 1.443369 0.000000 6 C 1.435237 2.433477 2.842075 2.445254 1.364891 7 H 1.090322 2.141768 3.444009 3.918011 3.395075 8 H 2.140819 1.089120 2.179174 3.447252 3.904260 9 H 3.425094 3.905070 3.452923 2.178636 1.089929 10 H 2.174867 3.399643 3.929082 3.442822 2.144134 11 O 4.430920 3.653548 3.235637 3.790234 4.567540 12 S 4.650922 3.732902 2.779179 3.133622 4.234309 13 O 4.815840 4.145700 2.941477 2.570444 3.613977 14 C 4.226699 3.753034 2.450519 1.408340 2.482678 15 H 4.858122 4.615373 3.430888 2.171163 2.721307 16 H 4.925049 4.213373 2.787626 2.189282 3.446818 17 C 3.719931 2.478640 1.409161 2.467353 3.765972 18 H 4.598708 3.427066 2.173075 2.795562 4.219118 19 H 4.048297 2.693659 2.157952 3.444099 4.624879 6 7 8 9 10 6 C 0.000000 7 H 2.174329 0.000000 8 H 3.430609 2.490065 0.000000 9 H 2.140604 4.304760 4.994003 0.000000 10 H 1.087569 2.468638 4.306682 2.494259 0.000000 11 O 4.848704 5.107617 3.816119 5.282622 5.720617 12 S 4.870252 5.532103 4.063748 4.858005 5.844334 13 O 4.597866 5.823826 4.787080 3.948731 5.508763 14 C 3.723949 5.315596 4.619856 2.697612 4.619978 15 H 4.069276 5.922953 5.555531 2.490275 4.788771 16 H 4.616341 6.007163 4.920247 3.710543 5.565489 17 C 4.239987 4.612790 2.688300 4.633979 5.325601 18 H 4.927833 5.545447 3.686088 4.930131 6.008340 19 H 4.861630 4.759779 2.445505 5.571323 5.923200 11 12 13 14 15 11 O 0.000000 12 S 1.434346 0.000000 13 O 2.653218 1.500902 0.000000 14 C 4.047057 2.991814 1.890760 0.000000 15 H 4.692700 3.697030 2.326804 1.085921 0.000000 16 H 4.352885 3.076136 2.138584 1.088014 1.824044 17 C 2.944993 2.204068 2.772442 2.834846 3.900780 18 H 3.641142 2.542993 2.774829 2.679057 3.716521 19 H 3.114099 2.717069 3.658487 3.918263 4.980332 16 17 18 19 16 H 0.000000 17 C 2.682431 0.000000 18 H 2.118566 1.085309 0.000000 19 H 3.717329 1.084237 1.792430 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6962743 0.8254974 0.6975728 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6187981135 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.chk" B after Tr= 0.000067 -0.000058 -0.000012 Rot= 1.000000 0.000010 0.000020 0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126000553126E-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=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.29D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.52D-07 Max=7.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.66D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.94D-08 Max=6.55D-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 -0.001317101 0.001846178 -0.000635794 2 6 0.001197876 0.001667818 0.001635110 3 6 -0.002622135 0.000382421 -0.004349771 4 6 -0.000878445 -0.005397217 -0.002762520 5 6 0.002683125 0.000264692 0.002291809 6 6 -0.000315265 -0.001716210 0.001102419 7 1 0.000063958 -0.000006198 0.000007858 8 1 0.000032466 0.000088259 0.000018008 9 1 0.000166880 -0.000038843 0.000106455 10 1 0.000049828 0.000121284 0.000039730 11 8 -0.002495556 0.001309269 0.000654214 12 16 -0.009184798 -0.003116163 0.017162863 13 8 -0.023202076 0.014697715 0.011768867 14 6 0.022599714 -0.010192107 -0.013081568 15 1 0.001397992 -0.000872368 -0.001209339 16 1 -0.001068482 0.000534716 0.000704602 17 6 0.013219715 0.000761610 -0.013409354 18 1 -0.000656409 -0.000349978 0.000621251 19 1 0.000328716 0.000015122 -0.000664839 ------------------------------------------------------------------- Cartesian Forces: Max 0.023202076 RMS 0.006663773 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 = 0.000001572 at pt 71 Maximum DWI gradient std dev = 0.005947904 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 1.32844 # 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 -2.562244 -1.152911 -0.212820 2 6 0 -1.464096 -1.384709 0.568365 3 6 0 -0.539940 -0.322951 0.878511 4 6 0 -0.803402 0.980220 0.358737 5 6 0 -1.962860 1.182797 -0.469029 6 6 0 -2.820702 0.152361 -0.741020 7 1 0 -3.259079 -1.956132 -0.453746 8 1 0 -1.254843 -2.378497 0.961543 9 1 0 -2.139428 2.179119 -0.873824 10 1 0 -3.701386 0.297428 -1.362461 11 8 0 1.765875 -1.363869 -1.135007 12 16 0 2.002144 -0.272015 -0.232790 13 8 0 1.632676 1.188885 -0.382479 14 6 0 0.199698 1.977228 0.474700 15 1 0 0.125218 2.892130 -0.107082 16 1 0 0.803045 2.072495 1.376226 17 6 0 0.706780 -0.609311 1.489962 18 1 0 1.174235 0.123037 2.141268 19 1 0 0.898775 -1.619136 1.836514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367446 0.000000 3 C 2.443266 1.441383 0.000000 4 C 2.823199 2.464417 1.427526 0.000000 5 C 2.424962 2.813723 2.471405 1.438950 0.000000 6 C 1.431619 2.432581 2.837371 2.442195 1.368090 7 H 1.090315 2.143175 3.440335 3.913137 3.396070 8 H 2.142542 1.089032 2.177901 3.442115 3.902645 9 H 3.423174 3.903441 3.448100 2.177506 1.089813 10 H 2.173201 3.400462 3.924483 3.439047 2.145827 11 O 4.430299 3.651660 3.233350 3.785130 4.564263 12 S 4.648657 3.727567 2.774847 3.128751 4.230076 13 O 4.807301 4.137329 2.931894 2.554881 3.596582 14 C 4.230695 3.752281 2.449684 1.419043 2.489659 15 H 4.857570 4.612320 3.427911 2.175941 2.722662 16 H 4.924783 4.212462 2.790966 2.192948 3.441912 17 C 3.725787 2.482597 1.417810 2.467170 3.765139 18 H 4.596853 3.421713 2.175283 2.797003 4.216409 19 H 4.049171 2.691899 2.160501 3.440622 4.621181 6 7 8 9 10 6 C 0.000000 7 H 2.172658 0.000000 8 H 3.428685 2.489658 0.000000 9 H 2.142316 4.304693 4.992287 0.000000 10 H 1.087584 2.469803 4.306639 2.493840 0.000000 11 O 4.846738 5.105395 3.814411 5.279429 5.718618 12 S 4.868083 5.528611 4.058530 4.855059 5.842147 13 O 4.586448 5.815967 4.782298 3.930745 5.496115 14 C 3.732416 5.319443 4.617905 2.707543 4.627672 15 H 4.072671 5.922776 5.552120 2.494975 4.790757 16 H 4.615321 6.006620 4.921199 3.705704 5.562479 17 C 4.242706 4.617355 2.693921 4.632896 5.328266 18 H 4.926253 5.541779 3.681011 4.929363 6.006514 19 H 4.859670 4.758845 2.445459 5.568065 5.921836 11 12 13 14 15 11 O 0.000000 12 S 1.435954 0.000000 13 O 2.664694 1.514313 0.000000 14 C 4.025792 2.967903 1.846528 0.000000 15 H 4.675672 3.681096 2.291138 1.086766 0.000000 16 H 4.363707 3.086017 2.135907 1.088969 1.825227 17 C 2.929419 2.181653 2.756234 2.824549 3.892152 18 H 3.646217 2.545123 2.777678 2.676789 3.717982 19 H 3.105955 2.704474 3.653426 3.908591 4.972673 16 17 18 19 16 H 0.000000 17 C 2.685943 0.000000 18 H 2.126842 1.085840 0.000000 19 H 3.721448 1.084761 1.789950 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7026360 0.8280165 0.6989028 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8747434396 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.chk" B after Tr= 0.000041 -0.000048 -0.000010 Rot= 1.000000 0.000008 0.000023 0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.166471258313E-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=7.62D-06 Max=6.63D-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 -0.001781080 0.002342922 -0.000837543 2 6 0.001497411 0.002068135 0.002145189 3 6 -0.003278306 0.000036123 -0.005423826 4 6 -0.001125176 -0.006455779 -0.003761416 5 6 0.003285525 0.000459231 0.003038543 6 6 -0.000449499 -0.002275100 0.001430324 7 1 0.000088577 -0.000017769 -0.000000899 8 1 0.000033045 0.000100425 0.000013928 9 1 0.000201923 -0.000047564 0.000127310 10 1 0.000073580 0.000151138 0.000031271 11 8 -0.003222549 0.001462806 0.000783353 12 16 -0.011044703 -0.004647010 0.021608844 13 8 -0.029510246 0.019762067 0.014934282 14 6 0.028966376 -0.013179836 -0.016751620 15 1 0.001647972 -0.001034249 -0.001413692 16 1 -0.001389130 0.000733735 0.000834706 17 6 0.016424762 0.000968345 -0.016694907 18 1 -0.000822330 -0.000443428 0.000758558 19 1 0.000403850 0.000015807 -0.000822406 ------------------------------------------------------------------- Cartesian Forces: Max 0.029510246 RMS 0.008489046 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 = 0.004625645 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 1.59417 # 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 -2.563497 -1.151296 -0.213395 2 6 0 -1.463078 -1.383314 0.569859 3 6 0 -0.542191 -0.323022 0.874776 4 6 0 -0.804168 0.975833 0.356070 5 6 0 -1.960630 1.183154 -0.466905 6 6 0 -2.821023 0.150776 -0.740020 7 1 0 -3.258364 -1.956336 -0.453789 8 1 0 -1.254636 -2.377744 0.961632 9 1 0 -2.137846 2.178768 -0.872828 10 1 0 -3.700735 0.298660 -1.362246 11 8 0 1.764192 -1.363140 -1.134608 12 16 0 1.999351 -0.273276 -0.227218 13 8 0 1.617441 1.199304 -0.374782 14 6 0 0.219642 1.968105 0.463040 15 1 0 0.138282 2.883897 -0.118308 16 1 0 0.792374 2.078787 1.383954 17 6 0 0.717963 -0.608697 1.478563 18 1 0 1.167802 0.119721 2.147608 19 1 0 0.902088 -1.619049 1.829820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370489 0.000000 3 C 2.440457 1.437090 0.000000 4 C 2.818547 2.458748 1.422924 0.000000 5 C 2.424329 2.812329 2.465896 1.434459 0.000000 6 C 1.427952 2.431714 2.832865 2.439228 1.371376 7 H 1.090284 2.144589 3.436626 3.908524 3.397158 8 H 2.144290 1.088956 2.176466 3.437456 3.901171 9 H 3.421310 3.901934 3.443717 2.176221 1.089691 10 H 2.171530 3.401349 3.920097 3.435298 2.147541 11 O 4.429718 3.649779 3.230924 3.780131 4.561112 12 S 4.646579 3.722356 2.770614 3.124135 4.226120 13 O 4.799126 4.129390 2.922820 2.539346 3.579294 14 C 4.234866 3.751662 2.449322 1.429767 2.496905 15 H 4.857102 4.609449 3.425433 2.180357 2.723872 16 H 4.924107 4.211408 2.794461 2.195906 3.436113 17 C 3.731637 2.486506 1.426239 2.467308 3.764364 18 H 4.594825 3.416129 2.177200 2.798429 4.213509 19 H 4.050160 2.690183 2.162808 3.437537 4.617623 6 7 8 9 10 6 C 0.000000 7 H 2.170971 0.000000 8 H 3.426748 2.489162 0.000000 9 H 2.144090 4.304676 4.990702 0.000000 10 H 1.087625 2.471030 4.306617 2.493383 0.000000 11 O 4.844775 5.103084 3.812737 5.276320 5.716540 12 S 4.866087 5.525179 4.053466 4.852395 5.840067 13 O 4.575235 5.808423 4.778085 3.912747 5.483543 14 C 3.741080 5.323377 4.616112 2.717843 4.635523 15 H 4.076023 5.922635 5.548996 2.499454 4.792587 16 H 4.613581 6.005664 4.922324 3.699899 5.558642 17 C 4.245390 4.621828 2.699610 4.631916 5.330890 18 H 4.924438 5.537891 3.675878 4.928491 6.004478 19 H 4.857769 4.757941 2.445573 5.564973 5.920547 11 12 13 14 15 11 O 0.000000 12 S 1.437519 0.000000 13 O 2.676750 1.528437 0.000000 14 C 4.004411 2.944081 1.801900 0.000000 15 H 4.659804 3.666495 2.256445 1.087777 0.000000 16 H 4.374294 3.095944 2.132458 1.090117 1.825604 17 C 2.914179 2.159665 2.740951 2.814164 3.883843 18 H 3.650685 2.546708 2.780310 2.674566 3.719537 19 H 3.097829 2.691932 3.648987 3.898910 4.965393 16 17 18 19 16 H 0.000000 17 C 2.690178 0.000000 18 H 2.135896 1.086540 0.000000 19 H 3.726235 1.085401 1.787433 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7087457 0.8304768 0.7001535 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1265474614 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.chk" B after Tr= 0.000025 -0.000042 -0.000022 Rot= 1.000000 0.000007 0.000023 0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.215925979047E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=6.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=5.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.82D-06 Max=5.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.23D-06 Max=2.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.36D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=2.16D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=5.16D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.03D-08 Max=9.53D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.88D-09 Max=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002193796 0.002711351 -0.000950594 2 6 0.001691730 0.002323025 0.002579926 3 6 -0.003541768 -0.000571772 -0.006243005 4 6 -0.001072417 -0.006999313 -0.004796170 5 6 0.003718996 0.000675419 0.003666050 6 6 -0.000564956 -0.002679544 0.001739841 7 1 0.000108051 -0.000029462 -0.000008265 8 1 0.000022948 0.000102379 0.000011779 9 1 0.000227736 -0.000050148 0.000143389 10 1 0.000096564 0.000178951 0.000022669 11 8 -0.003909719 0.001694558 0.000941159 12 16 -0.012588865 -0.006022931 0.025565050 13 8 -0.034820636 0.024254956 0.017557036 14 6 0.034229038 -0.015893223 -0.019911591 15 1 0.001816440 -0.001148965 -0.001547950 16 1 -0.001653629 0.000894577 0.000844409 17 6 0.018864903 0.001083297 -0.019429257 18 1 -0.000925101 -0.000530402 0.000801722 19 1 0.000494482 0.000007246 -0.000986199 ------------------------------------------------------------------- Cartesian Forces: Max 0.034820636 RMS 0.010032642 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 = 0.000005442 at pt 28 Maximum DWI gradient std dev = 0.003864970 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 1.85991 # 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 -2.564799 -1.149723 -0.213931 2 6 0 -1.462110 -1.381998 0.571378 3 6 0 -0.544180 -0.323480 0.871134 4 6 0 -0.804717 0.971842 0.353168 5 6 0 -1.958488 1.183587 -0.464745 6 6 0 -2.821360 0.149221 -0.738982 7 1 0 -3.257634 -1.956579 -0.453864 8 1 0 -1.254557 -2.377107 0.961712 9 1 0 -2.136325 2.178468 -0.871862 10 1 0 -3.700033 0.299911 -1.362108 11 8 0 1.762448 -1.362380 -1.134184 12 16 0 1.996620 -0.274633 -0.221587 13 8 0 1.602194 1.210083 -0.367112 14 6 0 0.239591 1.958748 0.451292 15 1 0 0.150530 2.876087 -0.128763 16 1 0 0.781473 2.085177 1.390289 17 6 0 0.728852 -0.608124 1.467259 18 1 0 1.161724 0.116253 2.153074 19 1 0 0.905639 -1.619068 1.822867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373531 0.000000 3 C 2.437816 1.432797 0.000000 4 C 2.814344 2.453639 1.419165 0.000000 5 C 2.423810 2.811079 2.460913 1.430037 0.000000 6 C 1.424344 2.430892 2.828687 2.436462 1.374652 7 H 1.090231 2.145966 3.432996 3.904325 3.398314 8 H 2.146006 1.088890 2.174908 3.433387 3.899851 9 H 3.419549 3.900567 3.439869 2.174815 1.089568 10 H 2.169909 3.402277 3.916043 3.431693 2.149214 11 O 4.429126 3.647890 3.228180 3.775069 4.558011 12 S 4.644608 3.717239 2.766241 3.119540 4.222370 13 O 4.791240 4.121845 2.914102 2.523644 3.562119 14 C 4.239071 3.751105 2.449312 1.440205 2.504307 15 H 4.856687 4.606744 3.423397 2.184239 2.724959 16 H 4.922971 4.210176 2.797947 2.197984 3.429491 17 C 3.737361 2.490340 1.434223 2.467655 3.763597 18 H 4.592645 3.410429 2.178726 2.799747 4.210452 19 H 4.051268 2.688617 2.164791 3.434843 4.614246 6 7 8 9 10 6 C 0.000000 7 H 2.169336 0.000000 8 H 3.424845 2.488577 0.000000 9 H 2.145874 4.304726 4.989265 0.000000 10 H 1.087685 2.472321 4.306614 2.492890 0.000000 11 O 4.842770 5.100700 3.811138 5.273220 5.714356 12 S 4.864184 5.521783 4.048548 4.849927 5.838043 13 O 4.564159 5.801138 4.774383 3.894748 5.471018 14 C 3.749742 5.327258 4.614396 2.728367 4.643360 15 H 4.079252 5.922494 5.546121 2.503712 4.794232 16 H 4.611088 6.004255 4.923523 3.693179 5.553986 17 C 4.247949 4.626134 2.705326 4.630962 5.333372 18 H 4.922401 5.533849 3.670777 4.927483 6.002243 19 H 4.855969 4.757127 2.445947 5.562049 5.919355 11 12 13 14 15 11 O 0.000000 12 S 1.439050 0.000000 13 O 2.689171 1.543091 0.000000 14 C 3.982803 2.920258 1.756978 0.000000 15 H 4.644755 3.652903 2.222545 1.088993 0.000000 16 H 4.384168 3.105387 2.127871 1.091483 1.825143 17 C 2.899091 2.137908 2.726448 2.803640 3.875753 18 H 3.654216 2.547324 2.782412 2.672298 3.721018 19 H 3.089363 2.679092 3.644899 3.889166 4.958373 16 17 18 19 16 H 0.000000 17 C 2.694914 0.000000 18 H 2.145482 1.087402 0.000000 19 H 3.731484 1.086149 1.784925 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7147177 0.8329147 0.7013505 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3801421359 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.chk" B after Tr= 0.000019 -0.000039 -0.000042 Rot= 1.000000 0.000007 0.000021 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.272323297960E-01 A.U. after 17 cycles NFock= 16 Conv=0.46D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.29D-04 Max=5.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-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=6.54D-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=6.39D-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 -0.002502371 0.002904685 -0.000938965 2 6 0.001741803 0.002394436 0.002887157 3 6 -0.003332670 -0.001338507 -0.006767487 4 6 -0.000644506 -0.007019635 -0.005769809 5 6 0.003940764 0.000877905 0.004098845 6 6 -0.000643645 -0.002850692 0.002011408 7 1 0.000118581 -0.000038739 -0.000011623 8 1 0.000001643 0.000094421 0.000014429 9 1 0.000242169 -0.000045546 0.000156232 10 1 0.000115380 0.000203557 0.000018029 11 8 -0.004518061 0.002047150 0.001134855 12 16 -0.013787812 -0.007034281 0.028807411 13 8 -0.038525281 0.027595953 0.019325042 14 6 0.037731470 -0.018039117 -0.022227799 15 1 0.001888204 -0.001208901 -0.001609076 16 1 -0.001821362 0.000989898 0.000731387 17 6 0.020345946 0.001080444 -0.021455372 18 1 -0.000948423 -0.000601656 0.000744327 19 1 0.000598172 -0.000011375 -0.001148989 ------------------------------------------------------------------- Cartesian Forces: Max 0.038525281 RMS 0.011136551 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 = 0.003246082 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 2.12565 # 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 -2.566137 -1.148208 -0.214390 2 6 0 -1.461221 -1.380784 0.572912 3 6 0 -0.545802 -0.324324 0.867553 4 6 0 -0.804916 0.968246 0.349999 5 6 0 -1.956437 1.184085 -0.462571 6 6 0 -2.821703 0.147752 -0.737889 7 1 0 -3.256921 -1.956843 -0.453936 8 1 0 -1.254642 -2.376590 0.961823 9 1 0 -2.134855 2.178235 -0.870888 10 1 0 -3.699290 0.301213 -1.361993 11 8 0 1.760612 -1.361511 -1.133709 12 16 0 1.993884 -0.276047 -0.215805 13 8 0 1.586961 1.221112 -0.359498 14 6 0 0.259411 1.949142 0.439447 15 1 0 0.162042 2.868619 -0.138617 16 1 0 0.770574 2.091483 1.395093 17 6 0 0.739480 -0.607622 1.455905 18 1 0 1.156157 0.112630 2.157507 19 1 0 0.909595 -1.619233 1.815432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376508 0.000000 3 C 2.435394 1.428605 0.000000 4 C 2.810661 2.449157 1.416242 0.000000 5 C 2.423411 2.809984 2.456506 1.425783 0.000000 6 C 1.420872 2.430129 2.824894 2.433956 1.377850 7 H 1.090163 2.147277 3.429522 3.900614 3.399524 8 H 2.147654 1.088833 2.173278 3.429943 3.898695 9 H 3.417927 3.899353 3.436578 2.173333 1.089445 10 H 2.168375 3.403222 3.912373 3.428301 2.150804 11 O 4.428476 3.645975 3.224957 3.769760 4.554880 12 S 4.642678 3.712178 2.761521 3.114752 4.218757 13 O 4.783614 4.114689 2.905633 2.507668 3.545090 14 C 4.243207 3.750572 2.449549 1.450155 2.511759 15 H 4.856296 4.604202 3.421741 2.187503 2.725905 16 H 4.921349 4.208744 2.801298 2.199102 3.422116 17 C 3.742890 2.494101 1.441653 2.468106 3.762809 18 H 4.590325 3.404687 2.179810 2.800888 4.207264 19 H 4.052501 2.687283 2.166436 3.432505 4.611077 6 7 8 9 10 6 C 0.000000 7 H 2.167802 0.000000 8 H 3.423011 2.487908 0.000000 9 H 2.147630 4.304853 4.987990 0.000000 10 H 1.087757 2.473677 4.306629 2.492359 0.000000 11 O 4.840677 5.098250 3.809645 5.270060 5.712030 12 S 4.862309 5.518400 4.043762 4.847589 5.836026 13 O 4.553196 5.794093 4.771169 3.876791 5.458540 14 C 3.758243 5.330989 4.612720 2.738972 4.651039 15 H 4.082276 5.922316 5.543481 2.507705 4.795634 16 H 4.607836 6.002381 4.924723 3.685608 5.548537 17 C 4.250334 4.630239 2.711067 4.629985 5.335654 18 H 4.920155 5.529703 3.665764 4.926323 5.999817 19 H 4.854304 4.756456 2.446663 5.559295 5.918274 11 12 13 14 15 11 O 0.000000 12 S 1.440554 0.000000 13 O 2.701759 1.558114 0.000000 14 C 3.960914 2.896414 1.711936 0.000000 15 H 4.630295 3.640127 2.189397 1.090448 0.000000 16 H 4.392970 3.113949 2.121938 1.093073 1.823874 17 C 2.883948 2.116148 2.712596 2.792972 3.867840 18 H 3.656577 2.546657 2.783817 2.669955 3.722355 19 H 3.080273 2.665662 3.640976 3.879352 4.951561 16 17 18 19 16 H 0.000000 17 C 2.699969 0.000000 18 H 2.155414 1.088406 0.000000 19 H 3.737035 1.086994 1.782458 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7206558 0.8353613 0.7025136 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6402025181 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.chk" B after Tr= 0.000019 -0.000040 -0.000069 Rot= 1.000000 0.000007 0.000017 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.332993799738E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-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=6.60D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.91D-07 Max=2.65D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=4.71D-08 Max=4.29D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.50D-09 Max=6.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002685977 0.002923482 -0.000798099 2 6 0.001649310 0.002285434 0.003049789 3 6 -0.002705530 -0.002129439 -0.007042612 4 6 0.000110857 -0.006652714 -0.006608344 5 6 0.003960759 0.001041201 0.004312879 6 6 -0.000680167 -0.002774854 0.002237992 7 1 0.000118108 -0.000043463 -0.000009327 8 1 -0.000029172 0.000078784 0.000023609 9 1 0.000244987 -0.000034376 0.000168033 10 1 0.000127694 0.000224137 0.000020328 11 8 -0.005031379 0.002529940 0.001362183 12 16 -0.014632776 -0.007602668 0.031245302 13 8 -0.040242647 0.029444039 0.020033761 14 6 0.039118802 -0.019349078 -0.023487032 15 1 0.001856712 -0.001209859 -0.001602097 16 1 -0.001876904 0.001011898 0.000525859 17 6 0.020887373 0.000949874 -0.022738106 18 1 -0.000895986 -0.000652980 0.000605431 19 1 0.000705935 -0.000039354 -0.001299548 ------------------------------------------------------------------- Cartesian Forces: Max 0.040242647 RMS 0.011718850 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 = 0.002860112 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 2.39139 # 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 -2.567507 -1.146757 -0.214738 2 6 0 -1.460430 -1.379691 0.574457 3 6 0 -0.546983 -0.325540 0.863966 4 6 0 -0.804667 0.964988 0.346520 5 6 0 -1.954466 1.184640 -0.460392 6 6 0 -2.822045 0.146411 -0.736718 7 1 0 -3.256259 -1.957109 -0.453972 8 1 0 -1.254928 -2.376193 0.962010 9 1 0 -2.133428 2.178089 -0.869860 10 1 0 -3.698517 0.302598 -1.361844 11 8 0 1.758639 -1.360456 -1.133152 12 16 0 1.991082 -0.277496 -0.209765 13 8 0 1.571811 1.232297 -0.351996 14 6 0 0.278947 1.939330 0.427515 15 1 0 0.172812 2.861466 -0.148013 16 1 0 0.759839 2.097584 1.398315 17 6 0 0.749933 -0.607225 1.444333 18 1 0 1.151207 0.108818 2.160815 19 1 0 0.914097 -1.619588 1.807316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379386 0.000000 3 C 2.433211 1.424581 0.000000 4 C 2.807505 2.445301 1.414077 0.000000 5 C 2.423134 2.809052 2.452666 1.421756 0.000000 6 C 1.417581 2.429436 2.821495 2.431725 1.380931 7 H 1.090084 2.148507 3.426245 3.897402 3.400779 8 H 2.149212 1.088782 2.171630 3.427106 3.897706 9 H 3.416462 3.898304 3.433820 2.171819 1.089327 10 H 2.166949 3.404172 3.909085 3.425147 2.152284 11 O 4.427719 3.643996 3.221091 3.763996 4.551623 12 S 4.640730 3.707124 2.756262 3.109572 4.215211 13 O 4.776263 4.107953 2.897362 2.491391 3.528264 14 C 4.247202 3.750056 2.449956 1.459494 2.519140 15 H 4.855889 4.601831 3.420411 2.190127 2.726653 16 H 4.919240 4.207109 2.804433 2.199255 3.414045 17 C 3.748203 2.497817 1.448505 2.468569 3.761985 18 H 4.587870 3.398946 2.180444 2.801809 4.203964 19 H 4.053867 2.686237 2.167770 3.430468 4.608128 6 7 8 9 10 6 C 0.000000 7 H 2.166399 0.000000 8 H 3.421266 2.487160 0.000000 9 H 2.149334 4.305064 4.986883 0.000000 10 H 1.087832 2.475096 4.306663 2.491790 0.000000 11 O 4.838438 5.095732 3.808283 5.266765 5.709519 12 S 4.860408 5.515009 4.039080 4.845329 5.833981 13 O 4.542371 5.787311 4.768466 3.858951 5.446144 14 C 3.766451 5.334505 4.611095 2.749498 4.658424 15 H 4.085005 5.922061 5.541089 2.511336 4.796705 16 H 4.603839 6.000046 4.925884 3.677240 5.542327 17 C 4.252526 4.634148 2.716865 4.628957 5.337707 18 H 4.917707 5.525480 3.660861 4.925007 5.997207 19 H 4.852795 4.755967 2.447788 5.556711 5.917312 11 12 13 14 15 11 O 0.000000 12 S 1.442039 0.000000 13 O 2.714310 1.573371 0.000000 14 C 3.938751 2.872604 1.667042 0.000000 15 H 4.616273 3.628086 2.157081 1.092168 0.000000 16 H 4.400451 3.121360 2.114617 1.094876 1.821880 17 C 2.868498 2.094090 2.699282 2.782210 3.860110 18 H 3.657590 2.544460 2.784480 2.667572 3.723575 19 H 3.070302 2.651363 3.637096 3.869518 4.944963 16 17 18 19 16 H 0.000000 17 C 2.705218 0.000000 18 H 2.165586 1.089534 0.000000 19 H 3.742786 1.087927 1.780048 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7266575 0.8378446 0.7036568 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9103689927 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.chk" B after Tr= 0.000022 -0.000042 -0.000098 Rot= 1.000000 0.000006 0.000013 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.394989526624E-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 -0.002746624 0.002796475 -0.000542365 2 6 0.001440981 0.002023892 0.003073085 3 6 -0.001779076 -0.002833008 -0.007146971 4 6 0.001070006 -0.006077725 -0.007265260 5 6 0.003815036 0.001149099 0.004316930 6 6 -0.000677332 -0.002480960 0.002420682 7 1 0.000105862 -0.000042042 -0.000000375 8 1 -0.000066557 0.000058300 0.000040185 9 1 0.000237034 -0.000018084 0.000180869 10 1 0.000131947 0.000240164 0.000031354 11 8 -0.005450182 0.003127554 0.001612918 12 16 -0.015100229 -0.007746317 0.032859343 13 8 -0.039750376 0.029638188 0.019552583 14 6 0.038238629 -0.019585570 -0.023558329 15 1 0.001722088 -0.001149731 -0.001535193 16 1 -0.001825371 0.000967570 0.000273208 17 6 0.020611386 0.000692838 -0.023301201 18 1 -0.000783131 -0.000684741 0.000414542 19 1 0.000805908 -0.000075903 -0.001426004 ------------------------------------------------------------------- Cartesian Forces: Max 0.039750376 RMS 0.011747502 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= -0.0023969202 Current lowest Hessian eigenvalue = 0.0002619883 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 = 0.002621561 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 2.65713 # 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 -2.568917 -1.145363 -0.214937 2 6 0 -1.459747 -1.378734 0.576023 3 6 0 -0.547661 -0.327123 0.860258 4 6 0 -0.803890 0.961971 0.342657 5 6 0 -1.952553 1.185248 -0.458201 6 6 0 -2.822387 0.145233 -0.735430 7 1 0 -3.255689 -1.957349 -0.453931 8 1 0 -1.255463 -2.375918 0.962329 9 1 0 -2.132039 2.178048 -0.868715 10 1 0 -3.697728 0.304105 -1.361595 11 8 0 1.756467 -1.359122 -1.132482 12 16 0 1.988151 -0.278978 -0.203324 13 8 0 1.556868 1.243545 -0.344708 14 6 0 0.297991 1.929428 0.415534 15 1 0 0.182753 2.854650 -0.157078 16 1 0 0.749356 2.103416 1.399972 17 6 0 0.760349 -0.606978 1.432326 18 1 0 1.146943 0.104745 2.162939 19 1 0 0.919286 -1.620200 1.798290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382149 0.000000 3 C 2.431262 1.420766 0.000000 4 C 2.804833 2.442029 1.412560 0.000000 5 C 2.422980 2.808288 2.449351 1.417975 0.000000 6 C 1.414496 2.428821 2.818460 2.429746 1.383871 7 H 1.089998 2.149653 3.423177 3.894650 3.402073 8 H 2.150670 1.088734 2.170014 3.424823 3.896889 9 H 3.415165 3.897428 3.431543 2.170311 1.089215 10 H 2.165640 3.405123 3.906148 3.422216 2.153641 11 O 4.426796 3.641896 3.216370 3.757516 4.548109 12 S 4.638710 3.702006 2.750249 3.103794 4.211658 13 O 4.769258 4.101714 2.889288 2.474859 3.511739 14 C 4.250999 3.749578 2.450496 1.468137 2.526294 15 H 4.855423 4.599650 3.419380 2.192130 2.727106 16 H 4.916648 4.205281 2.807323 2.198495 3.405311 17 C 3.753311 2.501537 1.454810 2.468972 3.761117 18 H 4.585267 3.393205 2.180635 2.802500 4.200564 19 H 4.055381 2.685525 2.168845 3.428674 4.605404 6 7 8 9 10 6 C 0.000000 7 H 2.165143 0.000000 8 H 3.419625 2.486341 0.000000 9 H 2.150973 4.305363 4.985952 0.000000 10 H 1.087908 2.476576 4.306716 2.491180 0.000000 11 O 4.835973 5.093133 3.807075 5.263233 5.706755 12 S 4.858433 5.511587 4.034469 4.843107 5.831877 13 O 4.531757 5.780861 4.766347 3.841342 5.433910 14 C 3.774232 5.337757 4.609578 2.759737 4.665365 15 H 4.087333 5.921684 5.538987 2.514454 4.797319 16 H 4.599105 5.997262 4.926993 3.668098 5.535370 17 C 4.254525 4.637890 2.722782 4.627858 5.339524 18 H 4.915054 5.521177 3.656050 4.923539 5.994407 19 H 4.851454 4.755690 2.449383 5.554295 5.916472 11 12 13 14 15 11 O 0.000000 12 S 1.443511 0.000000 13 O 2.726592 1.588732 0.000000 14 C 3.916385 2.848980 1.622706 0.000000 15 H 4.602593 3.616797 2.125807 1.094166 0.000000 16 H 4.406445 3.127454 2.106030 1.096868 1.819284 17 C 2.852404 2.071336 2.686397 2.771462 3.852621 18 H 3.657078 2.540487 2.784457 2.665261 3.724798 19 H 3.059159 2.635869 3.633179 3.859778 4.938646 16 17 18 19 16 H 0.000000 17 C 2.710609 0.000000 18 H 2.175978 1.090779 0.000000 19 H 3.748713 1.088948 1.777703 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7328239 0.8403940 0.7047900 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1935711433 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.chk" B after Tr= 0.000026 -0.000045 -0.000130 Rot= 1.000000 0.000005 0.000007 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.455284166803E-01 A.U. after 16 cycles NFock= 15 Conv=0.96D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.71D-04 Max=4.08D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.83D-07 Max=5.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.63D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.82D-08 Max=3.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.91D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002697084 0.002561445 -0.000192535 2 6 0.001152740 0.001645907 0.002970232 3 6 -0.000679509 -0.003381068 -0.007154796 4 6 0.002081461 -0.005448906 -0.007711073 5 6 0.003541293 0.001190741 0.004130858 6 6 -0.000643047 -0.002016126 0.002562698 7 1 0.000081645 -0.000033262 0.000016194 8 1 -0.000107205 0.000035823 0.000064354 9 1 0.000219330 0.000001758 0.000196345 10 1 0.000126940 0.000251130 0.000052175 11 8 -0.005783827 0.003810090 0.001870158 12 16 -0.015132276 -0.007531301 0.033642620 13 8 -0.036923277 0.028126283 0.017798369 14 6 0.035050910 -0.018551585 -0.022360687 15 1 0.001489598 -0.001028431 -0.001416866 16 1 -0.001683870 0.000872057 0.000020609 17 6 0.019649849 0.000315831 -0.023172833 18 1 -0.000629191 -0.000700149 0.000201658 19 1 0.000885519 -0.000120236 -0.001517480 ------------------------------------------------------------------- Cartesian Forces: Max 0.036923277 RMS 0.011219182 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 = 0.002561113 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 2.92285 # 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 -2.570389 -1.144007 -0.214934 2 6 0 -1.459185 -1.377934 0.577629 3 6 0 -0.547751 -0.329101 0.856254 4 6 0 -0.802494 0.959055 0.338287 5 6 0 -1.950666 1.185909 -0.455983 6 6 0 -2.822731 0.144255 -0.733967 7 1 0 -3.255272 -1.957522 -0.453745 8 1 0 -1.256313 -2.375769 0.962860 9 1 0 -2.130679 2.178143 -0.867358 10 1 0 -3.696943 0.305793 -1.361153 11 8 0 1.753987 -1.357378 -1.131649 12 16 0 1.985022 -0.280506 -0.196268 13 8 0 1.542348 1.254750 -0.337814 14 6 0 0.316222 1.919651 0.403578 15 1 0 0.191681 2.848246 -0.165942 16 1 0 0.739134 2.108977 1.400123 17 6 0 0.770926 -0.606953 1.419576 18 1 0 1.143427 0.100261 2.163812 19 1 0 0.925338 -1.621177 1.788036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384793 0.000000 3 C 2.429522 1.417178 0.000000 4 C 2.802566 2.439271 1.411570 0.000000 5 C 2.422946 2.807703 2.446506 1.414435 0.000000 6 C 1.411627 2.428291 2.815742 2.427958 1.386656 7 H 1.089909 2.150716 3.420310 3.892281 3.403404 8 H 2.152029 1.088685 2.168472 3.423024 3.896253 9 H 3.414042 3.896739 3.429690 2.168832 1.089111 10 H 2.164455 3.406078 3.903511 3.419456 2.154860 11 O 4.425621 3.639578 3.210468 3.749956 4.544149 12 S 4.636567 3.696731 2.743192 3.097177 4.208024 13 O 4.762745 4.096127 2.881475 2.458217 3.495690 14 C 4.254536 3.749190 2.451174 1.475986 2.532983 15 H 4.854844 4.597701 3.418652 2.193553 2.727112 16 H 4.913578 4.203290 2.809998 2.196915 3.395910 17 C 3.758249 2.505331 1.460630 2.469255 3.760205 18 H 4.582473 3.387422 2.180400 2.802977 4.197067 19 H 4.057053 2.685182 2.169716 3.427065 4.602907 6 7 8 9 10 6 C 0.000000 7 H 2.164043 0.000000 8 H 3.418100 2.485465 0.000000 9 H 2.152540 4.305753 4.985211 0.000000 10 H 1.087982 2.478115 4.306795 2.490524 0.000000 11 O 4.833156 5.090422 3.806047 5.259315 5.703635 12 S 4.856339 5.508117 4.029883 4.840900 5.829702 13 O 4.521509 5.774884 4.764969 3.824160 5.421984 14 C 3.781410 5.340696 4.608286 2.769372 4.671649 15 H 4.089119 5.921124 5.537257 2.516819 4.797290 16 H 4.593620 5.994039 4.928078 3.658153 5.527648 17 C 4.256340 4.641512 2.728919 4.626677 5.341106 18 H 4.912175 5.516758 3.651269 4.921926 5.991394 19 H 4.850285 4.755650 2.451514 5.552044 5.915749 11 12 13 14 15 11 O 0.000000 12 S 1.444981 0.000000 13 O 2.738281 1.604060 0.000000 14 C 3.893971 2.825845 1.579601 0.000000 15 H 4.589190 3.606394 2.095965 1.096427 0.000000 16 H 4.410830 3.132145 2.096493 1.099000 1.816256 17 C 2.835189 2.047327 2.673846 2.760930 3.845490 18 H 3.654800 2.534411 2.783903 2.663245 3.726258 19 H 3.046443 2.618739 3.629174 3.850353 4.932751 16 17 18 19 16 H 0.000000 17 C 2.716185 0.000000 18 H 2.186690 1.092152 0.000000 19 H 3.754890 1.090072 1.775422 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7392723 0.8430441 0.7059181 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4921496362 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.chk" B after Tr= 0.000029 -0.000049 -0.000163 Rot= 1.000000 0.000003 0.000000 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.510910921184E-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 -0.002553156 0.002254819 0.000231199 2 6 0.000821147 0.001186150 0.002752005 3 6 0.000482402 -0.003744427 -0.007119540 4 6 0.002992278 -0.004868224 -0.007918765 5 6 0.003164618 0.001156587 0.003771236 6 6 -0.000589234 -0.001432418 0.002664758 7 1 0.000045181 -0.000016152 0.000041906 8 1 -0.000147733 0.000013853 0.000095790 9 1 0.000192488 0.000023652 0.000215396 10 1 0.000111149 0.000256196 0.000083563 11 8 -0.006044056 0.004537878 0.002109430 12 16 -0.014624425 -0.007034060 0.033555397 13 8 -0.031738875 0.024944241 0.014749241 14 6 0.029622189 -0.016123061 -0.019871038 15 1 0.001170051 -0.000849308 -0.001254626 16 1 -0.001474473 0.000743905 -0.000190746 17 6 0.018092894 -0.000173776 -0.022345830 18 1 -0.000454010 -0.000703841 -0.000006123 19 1 0.000931565 -0.000172014 -0.001563253 ------------------------------------------------------------------- Cartesian Forces: Max 0.033555397 RMS 0.010160439 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 = 0.002788383 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 3.18853 # 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 -2.571965 -1.142659 -0.214636 2 6 0 -1.458757 -1.377328 0.579300 3 6 0 -0.547104 -0.331559 0.851672 4 6 0 -0.800364 0.956052 0.333204 5 6 0 -1.948770 1.186620 -0.453717 6 6 0 -2.823090 0.143531 -0.732229 7 1 0 -3.255121 -1.957551 -0.453287 8 1 0 -1.257591 -2.375757 0.963741 9 1 0 -2.129354 2.178422 -0.865633 10 1 0 -3.696213 0.307750 -1.360359 11 8 0 1.751019 -1.355016 -1.130586 12 16 0 1.981620 -0.282118 -0.188272 13 8 0 1.528658 1.265752 -0.331636 14 6 0 0.333081 1.910390 0.391799 15 1 0 0.199238 2.842419 -0.174742 16 1 0 0.729111 2.114334 1.398851 17 6 0 0.781925 -0.607274 1.405658 18 1 0 1.140739 0.095097 2.163323 19 1 0 0.932487 -1.622720 1.776075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387313 0.000000 3 C 2.427953 1.413835 0.000000 4 C 2.800587 2.436946 1.410990 0.000000 5 C 2.423029 2.807323 2.444090 1.411114 0.000000 6 C 1.408989 2.427864 2.813284 2.426265 1.389258 7 H 1.089820 2.151701 3.417620 3.890178 3.404756 8 H 2.153296 1.088634 2.167047 3.421635 3.895823 9 H 3.413104 3.896266 3.428215 2.167398 1.089017 10 H 2.163400 3.407047 3.901113 3.416781 2.155915 11 O 4.424054 3.636876 3.202839 3.740758 4.539439 12 S 4.634259 3.691184 2.734661 3.089406 4.204238 13 O 4.757020 4.091494 2.874092 2.441776 3.480471 14 C 4.257718 3.748991 2.452050 1.482866 2.538816 15 H 4.854071 4.596062 3.418287 2.194446 2.726433 16 H 4.910035 4.201206 2.812565 2.194655 3.385810 17 C 3.763053 2.509284 1.466027 2.469369 3.759258 18 H 4.579400 3.381501 2.179743 2.803295 4.193494 19 H 4.058888 2.685244 2.170439 3.425597 4.600652 6 7 8 9 10 6 C 0.000000 7 H 2.163101 0.000000 8 H 3.416710 2.484550 0.000000 9 H 2.154031 4.306235 4.984689 0.000000 10 H 1.088053 2.479704 4.306916 2.489822 0.000000 11 O 4.829783 5.087556 3.805240 5.254777 5.699993 12 S 4.854102 5.504613 4.025288 4.838717 5.827479 13 O 4.511936 5.769664 4.764637 3.807778 5.410667 14 C 3.787697 5.343252 4.607430 2.777870 4.676935 15 H 4.090141 5.920295 5.536050 2.518047 4.796329 16 H 4.587341 5.990390 4.929221 3.647303 5.519101 17 C 4.257981 4.645069 2.735406 4.625409 5.342456 18 H 4.909024 5.512133 3.646383 4.920196 5.988127 19 H 4.849287 4.755862 2.454260 5.549970 5.915132 11 12 13 14 15 11 O 0.000000 12 S 1.446458 0.000000 13 O 2.748852 1.619144 0.000000 14 C 3.871832 2.803793 1.538935 0.000000 15 H 4.576037 3.597192 2.068297 1.098890 0.000000 16 H 4.413472 3.135397 2.086613 1.101175 1.813028 17 C 2.816166 2.021288 2.661583 2.751000 3.838954 18 H 3.650357 2.525742 2.783116 2.661936 3.728371 19 H 3.031557 2.599337 3.625070 3.841663 4.927556 16 17 18 19 16 H 0.000000 17 C 2.722128 0.000000 18 H 2.197993 1.093677 0.000000 19 H 3.761546 1.091333 1.773196 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7461469 0.8458360 0.7070380 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8072532824 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559196218642E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-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=3.48D-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 -0.002332099 0.001908771 0.000709727 2 6 0.000483166 0.000675761 0.002421088 3 6 0.001604997 -0.003918437 -0.007068655 4 6 0.003656134 -0.004379975 -0.007850086 5 6 0.002693499 0.001036905 0.003245954 6 6 -0.000534787 -0.000786955 0.002721189 7 1 -0.000004255 0.000010008 0.000079429 8 1 -0.000184403 -0.000005507 0.000133191 9 1 0.000156346 0.000045981 0.000237701 10 1 0.000082086 0.000253680 0.000126162 11 8 -0.006239165 0.005257901 0.002293796 12 16 -0.013412424 -0.006314215 0.032483821 13 8 -0.024407518 0.020281736 0.010533128 14 6 0.022256848 -0.012343111 -0.016203414 15 1 0.000784509 -0.000623017 -0.001056032 16 1 -0.001219954 0.000602974 -0.000330236 17 6 0.015967047 -0.000770343 -0.020744380 18 1 -0.000278393 -0.000700670 -0.000182205 19 1 0.000928367 -0.000231488 -0.001550176 ------------------------------------------------------------------- Cartesian Forces: Max 0.032483821 RMS 0.008659820 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 = 0.000007037 at pt 29 Maximum DWI gradient std dev = 0.003420848 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26554 NET REACTION COORDINATE UP TO THIS POINT = 3.45407 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.573715 -1.141274 -0.213871 2 6 0 -1.458489 -1.376997 0.581052 3 6 0 -0.545457 -0.334667 0.846056 4 6 0 -0.797337 0.952706 0.327104 5 6 0 -1.946847 1.187364 -0.451404 6 6 0 -2.823502 0.143153 -0.730057 7 1 0 -3.255473 -1.957292 -0.452287 8 1 0 -1.259482 -2.375909 0.965201 9 1 0 -2.128106 2.178971 -0.863281 10 1 0 -3.695669 0.310099 -1.358916 11 8 0 1.747249 -1.351684 -1.129191 12 16 0 1.977909 -0.283864 -0.178875 13 8 0 1.516598 1.276234 -0.326764 14 6 0 0.347533 1.902376 0.380512 15 1 0 0.204755 2.837494 -0.183591 16 1 0 0.719211 2.119627 1.396244 17 6 0 0.793595 -0.608189 1.390078 18 1 0 1.138989 0.088767 2.161332 19 1 0 0.940978 -1.625206 1.761743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389675 0.000000 3 C 2.426498 1.410782 0.000000 4 C 2.798737 2.434980 1.410704 0.000000 5 C 2.423209 2.807206 2.442105 1.408017 0.000000 6 C 1.406626 2.427576 2.811039 2.424523 1.391600 7 H 1.089735 2.152600 3.415084 3.888184 3.406079 8 H 2.154470 1.088576 2.165801 3.420588 3.895658 9 H 3.412379 3.896074 3.427096 2.166031 1.088936 10 H 2.162497 3.408041 3.898906 3.414080 2.156746 11 O 4.421856 3.633501 3.192558 3.729065 4.533487 12 S 4.631809 3.685276 2.724049 3.080115 4.200297 13 O 4.752657 4.088386 2.867504 2.426212 3.466826 14 C 4.260374 3.749163 2.453269 1.488440 2.543129 15 H 4.852979 4.594888 3.418421 2.194863 2.724709 16 H 4.906048 4.199201 2.815253 2.191958 3.375023 17 C 3.767706 2.513458 1.470997 2.469285 3.758336 18 H 4.575889 3.375298 2.178670 2.803594 4.189951 19 H 4.060826 2.685718 2.171051 3.424260 4.598707 6 7 8 9 10 6 C 0.000000 7 H 2.162320 0.000000 8 H 3.415514 2.483645 0.000000 9 H 2.155430 4.306802 4.984454 0.000000 10 H 1.088122 2.481292 4.307106 2.489094 0.000000 11 O 4.825517 5.084505 3.804727 5.249248 5.695582 12 S 4.851772 5.501218 4.020729 4.836665 5.825356 13 O 4.503663 5.765770 4.765914 3.792974 5.400600 14 C 3.792584 5.345302 4.607394 2.784298 4.680645 15 H 4.090041 5.919067 5.535637 2.517513 4.793999 16 H 4.580221 5.986355 4.930604 3.635408 5.509670 17 C 4.259446 4.648585 2.742349 4.624092 5.343568 18 H 4.905551 5.507146 3.641156 4.918450 5.984568 19 H 4.848451 4.756303 2.457653 5.548134 5.914594 11 12 13 14 15 11 O 0.000000 12 S 1.447945 0.000000 13 O 2.757361 1.633580 0.000000 14 C 3.850626 2.784006 1.502999 0.000000 15 H 4.563186 3.589843 2.044252 1.101382 0.000000 16 H 4.414146 3.137210 2.077473 1.103201 1.809938 17 C 2.794452 1.992335 2.649779 2.742468 3.833523 18 H 3.643134 2.513805 2.782677 2.662124 3.731884 19 H 3.013701 2.576902 3.620988 3.834556 4.923621 16 17 18 19 16 H 0.000000 17 C 2.728836 0.000000 18 H 2.210422 1.095389 0.000000 19 H 3.769157 1.092786 1.771041 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7535940 0.8487989 0.7081237 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1357243427 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.chk" B after Tr= 0.000017 -0.000058 -0.000230 Rot= 1.000000 -0.000010 -0.000022 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.598291870833E-01 A.U. after 16 cycles NFock= 15 Conv=0.94D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=9.78D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.19D-06 Max=8.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.73D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.09D-07 Max=4.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.32D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=3.32D-08 Max=3.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002059906 0.001554140 0.001216414 2 6 0.000182712 0.000149194 0.001971650 3 6 0.002562470 -0.003907517 -0.006994931 4 6 0.003939596 -0.003966788 -0.007452210 5 6 0.002128240 0.000825413 0.002562684 6 6 -0.000512757 -0.000156692 0.002716815 7 1 -0.000067414 0.000044818 0.000132743 8 1 -0.000212072 -0.000020479 0.000172344 9 1 0.000110455 0.000065914 0.000260099 10 1 0.000036078 0.000240543 0.000179793 11 8 -0.006365589 0.005889590 0.002363213 12 16 -0.011272210 -0.005390254 0.030209371 13 8 -0.015728010 0.014688037 0.005651748 14 6 0.013852462 -0.007650770 -0.011811576 15 1 0.000377592 -0.000376927 -0.000834402 16 1 -0.000943295 0.000470138 -0.000384001 17 6 0.013245338 -0.001464529 -0.018204907 18 1 -0.000129159 -0.000695054 -0.000295049 19 1 0.000855470 -0.000298778 -0.001459798 ------------------------------------------------------------------- Cartesian Forces: Max 0.030209371 RMS 0.006931551 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 = 0.004435085 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26518 NET REACTION COORDINATE UP TO THIS POINT = 3.71926 # 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 -2.575729 -1.139816 -0.212339 2 6 0 -1.458411 -1.377105 0.582818 3 6 0 -0.542448 -0.338652 0.838787 4 6 0 -0.793288 0.948742 0.319689 5 6 0 -1.944956 1.188077 -0.449150 6 6 0 -2.824064 0.143259 -0.727247 7 1 0 -3.256806 -1.956477 -0.450180 8 1 0 -1.262218 -2.376269 0.967569 9 1 0 -2.127095 2.179899 -0.859956 10 1 0 -3.695655 0.312939 -1.356290 11 8 0 1.742220 -1.346878 -1.127379 12 16 0 1.974085 -0.285753 -0.167679 13 8 0 1.507551 1.285599 -0.324118 14 6 0 0.357947 1.896787 0.370263 15 1 0 0.207197 2.834008 -0.192487 16 1 0 0.709542 2.125050 1.392401 17 6 0 0.805796 -0.610160 1.372796 18 1 0 1.138184 0.080536 2.157942 19 1 0 0.950677 -1.629297 1.744582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391754 0.000000 3 C 2.425069 1.408152 0.000000 4 C 2.796824 2.433349 1.410591 0.000000 5 C 2.423436 2.807462 2.440638 1.405252 0.000000 6 C 1.404664 2.427505 2.808999 2.422587 1.393490 7 H 1.089665 2.153366 3.412702 3.886119 3.407224 8 H 2.155530 1.088511 2.164841 3.419846 3.895869 9 H 3.411919 3.896282 3.426359 2.164798 1.088874 10 H 2.161795 3.409054 3.896877 3.411288 2.157247 11 O 4.418694 3.629012 3.178370 3.713850 4.525623 12 S 4.629494 3.679174 2.710850 3.069178 4.196460 13 O 4.750611 4.087720 2.862348 2.412845 3.456147 14 C 4.262257 3.750027 2.455079 1.492209 2.545009 15 H 4.851427 4.594433 3.419249 2.194885 2.721530 16 H 4.901790 4.197682 2.818474 2.189272 3.363865 17 C 3.771989 2.517718 1.475345 2.469065 3.757630 18 H 4.571722 3.368685 2.177249 2.804201 4.186804 19 H 4.062594 2.686448 2.171555 3.423160 4.597255 6 7 8 9 10 6 C 0.000000 7 H 2.161694 0.000000 8 H 3.414643 2.482866 0.000000 9 H 2.156683 4.307409 4.984630 0.000000 10 H 1.088190 2.482715 4.307410 2.488426 0.000000 11 O 4.819913 5.081385 3.804616 5.242258 5.690156 12 S 4.849680 5.498486 4.016553 4.835117 5.823845 13 O 4.497815 5.764204 4.769628 3.781210 5.393032 14 C 3.795337 5.346701 4.608765 2.787298 4.682013 15 H 4.088355 5.917303 5.536416 2.514417 4.789831 16 H 4.572393 5.982131 4.932565 3.622518 5.499528 17 C 4.260716 4.651941 2.749552 4.622928 5.344444 18 H 4.901801 5.501606 3.635218 4.917020 5.980789 19 H 4.847738 4.756779 2.461426 5.546736 5.914059 11 12 13 14 15 11 O 0.000000 12 S 1.449404 0.000000 13 O 2.762288 1.646594 0.000000 14 C 3.831515 2.768530 1.475569 0.000000 15 H 4.550838 3.585445 2.026282 1.103538 0.000000 16 H 4.412483 3.137657 2.070734 1.104758 1.807441 17 C 2.769570 1.960408 2.639295 2.736863 3.830238 18 H 3.632590 2.498281 2.783744 2.665207 3.738029 19 H 2.992401 2.551317 3.617492 3.830581 4.922001 16 17 18 19 16 H 0.000000 17 C 2.736974 0.000000 18 H 2.224820 1.097268 0.000000 19 H 3.778532 1.094466 1.769055 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7615971 0.8518682 0.7090938 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4614156740 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.628056940412E-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=4.82D-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 -0.001793644 0.001225690 0.001692796 2 6 -0.000024138 -0.000335899 0.001404792 3 6 0.003154960 -0.003714815 -0.006830523 4 6 0.003768759 -0.003549447 -0.006703153 5 6 0.001499847 0.000537018 0.001771586 6 6 -0.000575546 0.000337805 0.002632153 7 1 -0.000141769 0.000083690 0.000204207 8 1 -0.000222753 -0.000029792 0.000201386 9 1 0.000057038 0.000077590 0.000272679 10 1 -0.000028930 0.000213458 0.000240442 11 8 -0.006392152 0.006312147 0.002230336 12 16 -0.008046252 -0.004229428 0.026506037 13 8 -0.007581519 0.009349693 0.001275164 14 6 0.006354813 -0.003208236 -0.007746643 15 1 0.000035924 -0.000166725 -0.000622651 16 1 -0.000674107 0.000365812 -0.000366856 17 6 0.009960871 -0.002210767 -0.014582512 18 1 -0.000044932 -0.000688391 -0.000305321 19 1 0.000693530 -0.000369404 -0.001273918 ------------------------------------------------------------------- Cartesian Forces: Max 0.026506037 RMS 0.005321267 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 = 0.000003893 at pt 33 Maximum DWI gradient std dev = 0.004971635 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26454 NET REACTION COORDINATE UP TO THIS POINT = 3.98379 # 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 -2.578120 -1.138290 -0.209704 2 6 0 -1.458516 -1.377858 0.584322 3 6 0 -0.537969 -0.343591 0.829450 4 6 0 -0.788368 0.944091 0.310998 5 6 0 -1.943293 1.188609 -0.447241 6 6 0 -2.824997 0.143915 -0.723659 7 1 0 -3.259851 -1.954783 -0.446060 8 1 0 -1.265855 -2.376889 0.970991 9 1 0 -2.126630 2.181214 -0.855508 10 1 0 -3.696831 0.316183 -1.351774 11 8 0 1.735539 -1.340164 -1.125237 12 16 0 1.970895 -0.287602 -0.154979 13 8 0 1.502749 1.293254 -0.324311 14 6 0 0.363301 1.894480 0.361356 15 1 0 0.205994 2.832275 -0.201421 16 1 0 0.700576 2.130773 1.387402 17 6 0 0.817330 -0.613801 1.355355 18 1 0 1.137683 0.069687 2.154284 19 1 0 0.960230 -1.635784 1.725453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393336 0.000000 3 C 2.423552 1.406131 0.000000 4 C 2.794755 2.432129 1.410538 0.000000 5 C 2.423610 2.808182 2.439777 1.403057 0.000000 6 C 1.403263 2.427731 2.807188 2.420466 1.394702 7 H 1.089624 2.153912 3.410499 3.883920 3.407966 8 H 2.156434 1.088437 2.164291 3.419429 3.896547 9 H 3.411747 3.896984 3.426014 2.163829 1.088835 10 H 2.161326 3.410029 3.895054 3.408553 2.157360 11 O 4.414364 3.622982 3.159557 3.694685 4.515327 12 S 4.628197 3.673702 2.695669 3.057406 4.193505 13 O 4.751740 4.090176 2.859187 2.403070 3.449821 14 C 4.263304 3.751923 2.457715 1.494027 2.544103 15 H 4.849407 4.594911 3.420863 2.194668 2.716892 16 H 4.897690 4.197273 2.822725 2.187193 3.353152 17 C 3.775392 2.521458 1.478657 2.469003 3.757536 18 H 4.566710 3.361609 2.175728 2.805701 4.184774 19 H 4.063528 2.686827 2.171908 3.422577 4.596547 6 7 8 9 10 6 C 0.000000 7 H 2.161178 0.000000 8 H 3.414267 2.482384 0.000000 9 H 2.157705 4.307936 4.985313 0.000000 10 H 1.088255 2.483657 4.307844 2.488002 0.000000 11 O 4.812717 5.078677 3.804910 5.233470 5.683788 12 S 4.848730 5.497720 4.013662 4.834822 5.824087 13 O 4.495536 5.766014 4.776287 3.773995 5.389432 14 C 3.795653 5.347520 4.611985 2.786168 4.680866 15 H 4.084963 5.915053 5.538618 2.508554 4.783939 16 H 4.564411 5.978154 4.935510 3.609194 5.489354 17 C 4.261805 4.654754 2.756062 4.622437 5.345191 18 H 4.898051 5.495323 3.628073 4.916618 5.977100 19 H 4.847001 4.756713 2.464529 5.546129 5.913351 11 12 13 14 15 11 O 0.000000 12 S 1.450751 0.000000 13 O 2.762347 1.657389 0.000000 14 C 3.815222 2.759066 1.459436 0.000000 15 H 4.538964 3.584783 2.016250 1.104954 0.000000 16 H 4.408163 3.137066 2.067578 1.105603 1.805844 17 C 2.743000 1.928270 2.632097 2.735992 3.830499 18 H 3.619443 2.480845 2.788157 2.672850 3.748237 19 H 2.968994 2.524888 3.615953 3.831429 4.923949 16 17 18 19 16 H 0.000000 17 C 2.747243 0.000000 18 H 2.242152 1.099122 0.000000 19 H 3.790600 1.096286 1.767489 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7697275 0.8547614 0.7098018 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7510109829 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.650267961331E-01 A.U. after 16 cycles NFock= 15 Conv=0.79D-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=5.11D-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 -0.001632580 0.000949543 0.002036481 2 6 -0.000107194 -0.000693352 0.000766908 3 6 0.003168842 -0.003352038 -0.006428194 4 6 0.003247554 -0.003047885 -0.005735504 5 6 0.000921513 0.000228648 0.001016099 6 6 -0.000762134 0.000573775 0.002476641 7 1 -0.000215215 0.000114929 0.000284541 8 1 -0.000208283 -0.000034120 0.000198991 9 1 0.000007189 0.000072411 0.000258969 10 1 -0.000104254 0.000175285 0.000296780 11 8 -0.006248613 0.006429614 0.001840706 12 16 -0.004065957 -0.002825640 0.021602470 13 8 -0.002178003 0.005600365 -0.001252575 14 6 0.001898833 -0.000475142 -0.005179122 15 1 -0.000145342 -0.000051579 -0.000475156 16 1 -0.000453367 0.000296860 -0.000327013 17 6 0.006478622 -0.002862174 -0.010176779 18 1 -0.000058261 -0.000675326 -0.000197619 19 1 0.000456649 -0.000424175 -0.001006624 ------------------------------------------------------------------- Cartesian Forces: Max 0.021602470 RMS 0.004046007 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 = 0.004025625 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26433 NET REACTION COORDINATE UP TO THIS POINT = 4.24812 # 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 -2.581142 -1.136748 -0.205792 2 6 0 -1.458746 -1.379359 0.585130 3 6 0 -0.532559 -0.349295 0.818254 4 6 0 -0.782959 0.938955 0.301333 5 6 0 -1.942024 1.188775 -0.445969 6 6 0 -2.826672 0.144968 -0.719240 7 1 0 -3.265316 -1.952089 -0.439009 8 1 0 -1.270050 -2.377836 0.974947 9 1 0 -2.126923 2.182645 -0.850370 10 1 0 -3.699969 0.319612 -1.344761 11 8 0 1.727105 -1.331354 -1.123108 12 16 0 1.969445 -0.289020 -0.141800 13 8 0 1.501813 1.299356 -0.326680 14 6 0 0.365050 1.894617 0.352961 15 1 0 0.202300 2.831580 -0.211054 16 1 0 0.692629 2.136902 1.381080 17 6 0 0.826414 -0.619524 1.340532 18 1 0 1.135781 0.055862 2.152662 19 1 0 0.967362 -1.645109 1.706508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394342 0.000000 3 C 2.421868 1.404707 0.000000 4 C 2.792701 2.431421 1.410495 0.000000 5 C 2.423678 2.809277 2.439367 1.401536 0.000000 6 C 1.402395 2.428205 2.805555 2.418418 1.395282 7 H 1.089616 2.154199 3.408462 3.881795 3.408251 8 H 2.157175 1.088356 2.164121 3.419373 3.897597 9 H 3.411769 3.898076 3.425934 2.163198 1.088809 10 H 2.161021 3.410875 3.893399 3.406195 2.157230 11 O 4.409119 3.615250 3.136783 3.672024 4.502452 12 S 4.629317 3.670117 2.680552 3.046312 4.192372 13 O 4.756021 4.095341 2.857900 2.396763 3.447676 14 C 4.263968 3.754871 2.461167 1.494617 2.541475 15 H 4.847185 4.596193 3.423077 2.194380 2.711479 16 H 4.894132 4.198339 2.828257 2.185930 3.343419 17 C 3.777575 2.523873 1.480745 2.469590 3.758428 18 H 4.560717 3.353891 2.174432 2.808707 4.184407 19 H 4.062906 2.685910 2.172071 3.422795 4.596583 6 7 8 9 10 6 C 0.000000 7 H 2.160691 0.000000 8 H 3.414364 2.482260 0.000000 9 H 2.158465 4.308269 4.986381 0.000000 10 H 1.088313 2.483935 4.308338 2.487929 0.000000 11 O 4.804115 5.077162 3.805246 5.222653 5.676967 12 S 4.850208 5.500623 4.013054 4.836469 5.827504 13 O 4.496943 5.771483 4.785310 3.771230 5.390262 14 C 3.794466 5.348263 4.616738 2.782247 4.678385 15 H 4.080540 5.912682 5.541879 2.501024 4.777340 16 H 4.556822 5.974772 4.939627 3.596017 5.479752 17 C 4.262880 4.656688 2.760520 4.623246 5.346113 18 H 4.894568 5.488012 3.619104 4.917992 5.973777 19 H 4.845960 4.755317 2.465377 5.546523 5.912220 11 12 13 14 15 11 O 0.000000 12 S 1.451949 0.000000 13 O 2.757841 1.666072 0.000000 14 C 3.800113 2.754476 1.452059 0.000000 15 H 4.526245 3.586884 2.012415 1.105667 0.000000 16 H 4.401125 3.136003 2.067052 1.105911 1.804963 17 C 2.717990 1.900805 2.630183 2.740267 3.834978 18 H 3.606203 2.465459 2.797748 2.685884 3.763396 19 H 2.946588 2.501877 3.617922 3.837255 4.929818 16 17 18 19 16 H 0.000000 17 C 2.759969 0.000000 18 H 2.263283 1.100640 0.000000 19 H 3.805915 1.098011 1.766555 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7775075 0.8570846 0.7101303 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9789173195 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.667102382599E-01 A.U. after 16 cycles NFock= 15 Conv=0.86D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=6.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=8.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.21D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.16D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.91D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.61D-09 Max=5.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001640396 0.000713666 0.002175027 2 6 -0.000130833 -0.000872944 0.000149991 3 6 0.002642103 -0.002865454 -0.005658732 4 6 0.002622102 -0.002503569 -0.004799397 5 6 0.000508573 -0.000044936 0.000431332 6 6 -0.001037363 0.000570129 0.002309264 7 1 -0.000269697 0.000128371 0.000348883 8 1 -0.000169872 -0.000037638 0.000151260 9 1 -0.000022938 0.000048157 0.000209894 10 1 -0.000169785 0.000139016 0.000337135 11 8 -0.005855554 0.006297689 0.001275272 12 16 -0.000307427 -0.001358583 0.016463856 13 8 0.000392291 0.003472712 -0.001911814 14 6 0.000374637 0.000369062 -0.004062126 15 1 -0.000168271 -0.000030305 -0.000412630 16 1 -0.000305449 0.000245978 -0.000302336 17 6 0.003467593 -0.003192432 -0.005946280 18 1 -0.000144529 -0.000645299 -0.000034760 19 1 0.000214812 -0.000433620 -0.000723841 ------------------------------------------------------------------- Cartesian Forces: Max 0.016463856 RMS 0.003078537 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 = 0.000001042 at pt 33 Maximum DWI gradient std dev = 0.003710702 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26451 NET REACTION COORDINATE UP TO THIS POINT = 4.51263 # 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 -2.585204 -1.135293 -0.200691 2 6 0 -1.459127 -1.381522 0.584848 3 6 0 -0.527184 -0.355398 0.806125 4 6 0 -0.777429 0.933580 0.290962 5 6 0 -1.941158 1.188403 -0.445495 6 6 0 -2.829498 0.146161 -0.713928 7 1 0 -3.273528 -1.948618 -0.428731 8 1 0 -1.274168 -2.379239 0.978160 9 1 0 -2.127776 2.183668 -0.845597 10 1 0 -3.705574 0.323164 -1.334966 11 8 0 1.717239 -1.320433 -1.121437 12 16 0 1.970451 -0.289631 -0.129147 13 8 0 1.503690 1.304266 -0.329899 14 6 0 0.365587 1.895415 0.343949 15 1 0 0.198209 2.830541 -0.222500 16 1 0 0.685570 2.143302 1.373222 17 6 0 0.831996 -0.627082 1.330288 18 1 0 1.130836 0.039466 2.154852 19 1 0 0.970625 -1.656805 1.689644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394901 0.000000 3 C 2.420198 1.403713 0.000000 4 C 2.791058 2.431209 1.410489 0.000000 5 C 2.423693 2.810423 2.439098 1.400560 0.000000 6 C 1.401861 2.428693 2.804063 2.416778 1.395519 7 H 1.089629 2.154297 3.406703 3.880146 3.408283 8 H 2.157755 1.088275 2.164143 3.419615 3.898685 9 H 3.411838 3.899210 3.425920 2.162849 1.088787 10 H 2.160765 3.411476 3.891899 3.404450 2.157072 11 O 4.403756 3.606167 3.111948 3.646754 4.487207 12 S 4.634032 3.669335 2.667815 3.037035 4.193489 13 O 4.763108 4.102256 2.858231 2.392986 3.448734 14 C 4.264855 3.758448 2.465118 1.494798 2.538535 15 H 4.845173 4.597830 3.425561 2.194077 2.706148 16 H 4.891252 4.200671 2.834761 2.185196 3.334556 17 C 3.778814 2.524699 1.481868 2.471056 3.760290 18 H 4.553855 3.345448 2.173480 2.813362 4.185572 19 H 4.060697 2.683291 2.172027 3.423756 4.597011 6 7 8 9 10 6 C 0.000000 7 H 2.160231 0.000000 8 H 3.414653 2.482382 0.000000 9 H 2.158978 4.308400 4.987469 0.000000 10 H 1.088360 2.483731 4.308744 2.488052 0.000000 11 O 4.794765 5.077619 3.804983 5.209505 5.670442 12 S 4.855037 5.508294 4.014990 4.840038 5.834962 13 O 4.501689 5.780384 4.795386 3.771848 5.395290 14 C 3.793094 5.349465 4.622087 2.777582 4.676011 15 H 4.076077 5.910656 5.545384 2.493372 4.771168 16 H 4.549777 5.972043 4.944696 3.583253 5.470771 17 C 4.264184 4.657890 2.762242 4.625477 5.347532 18 H 4.891373 5.479581 3.608155 4.921264 5.970777 19 H 4.844459 4.752421 2.463172 5.547681 5.910616 11 12 13 14 15 11 O 0.000000 12 S 1.453033 0.000000 13 O 2.749760 1.672924 0.000000 14 C 3.783648 2.752060 1.448726 0.000000 15 H 4.510667 3.589572 2.011300 1.106046 0.000000 16 H 4.391482 3.134835 2.067346 1.106002 1.804479 17 C 2.697285 1.881463 2.633913 2.748344 3.842914 18 H 3.595450 2.455587 2.812957 2.703614 3.783080 19 H 2.927927 2.485320 3.623625 3.846458 4.938541 16 17 18 19 16 H 0.000000 17 C 2.774583 0.000000 18 H 2.288085 1.101588 0.000000 19 H 3.823897 1.099402 1.766188 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7849104 0.8585127 0.7100351 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1401087198 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.chk" B after Tr= -0.000343 -0.000173 -0.000072 Rot= 1.000000 -0.000029 -0.000078 0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680236851309E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-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=4.37D-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 -0.001762922 0.000505475 0.002130381 2 6 -0.000188614 -0.000899150 -0.000342124 3 6 0.001893535 -0.002348412 -0.004603826 4 6 0.002053906 -0.002045093 -0.004027573 5 6 0.000264248 -0.000274947 0.000023674 6 6 -0.001318828 0.000468090 0.002179522 7 1 -0.000294024 0.000125546 0.000375073 8 1 -0.000121858 -0.000045240 0.000072344 9 1 -0.000027182 0.000014397 0.000135465 10 1 -0.000211715 0.000115662 0.000358383 11 8 -0.005193085 0.006047984 0.000703604 12 16 0.002260106 -0.000192378 0.012196187 13 8 0.001544064 0.002179711 -0.001629108 14 6 0.000181042 0.000247950 -0.003584374 15 1 -0.000115742 -0.000057791 -0.000396302 16 1 -0.000218871 0.000198302 -0.000287605 17 6 0.001437685 -0.003068103 -0.002893679 18 1 -0.000227392 -0.000584875 0.000085452 19 1 0.000045645 -0.000387126 -0.000495496 ------------------------------------------------------------------- Cartesian Forces: Max 0.012196187 RMS 0.002416200 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 = 0.003714749 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26454 NET REACTION COORDINATE UP TO THIS POINT = 4.77717 # 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 -2.590528 -1.134043 -0.194762 2 6 0 -1.459808 -1.384093 0.583395 3 6 0 -0.522701 -0.361446 0.794422 4 6 0 -0.772148 0.928142 0.280283 5 6 0 -1.940625 1.187369 -0.445887 6 6 0 -2.833677 0.147321 -0.707767 7 1 0 -3.284045 -1.944829 -0.416059 8 1 0 -1.277647 -2.381222 0.979322 9 1 0 -2.128614 2.183777 -0.842437 10 1 0 -3.713579 0.326923 -1.322684 11 8 0 1.706858 -1.307741 -1.120558 12 16 0 1.973672 -0.289401 -0.117603 13 8 0 1.507797 1.307971 -0.332832 14 6 0 0.366239 1.895613 0.334052 15 1 0 0.195223 2.828159 -0.236103 16 1 0 0.679137 2.149530 1.364091 17 6 0 0.834392 -0.635369 1.324464 18 1 0 1.122928 0.022201 2.160346 19 1 0 0.970536 -1.669257 1.675689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395200 0.000000 3 C 2.418946 1.403035 0.000000 4 C 2.790121 2.431292 1.410531 0.000000 5 C 2.423715 2.811232 2.438791 1.399950 0.000000 6 C 1.401495 2.428960 2.802860 2.415745 1.395644 7 H 1.089638 2.154339 3.405493 3.879236 3.408274 8 H 2.158143 1.088212 2.164168 3.419952 3.899436 9 H 3.411858 3.899999 3.425846 2.162665 1.088770 10 H 2.160526 3.411773 3.890718 3.403378 2.156967 11 O 4.399409 3.596813 3.087646 3.620359 4.470446 12 S 4.642338 3.671313 2.658733 3.029893 4.196468 13 O 4.772710 4.110153 2.860171 2.391303 3.452382 14 C 4.266255 3.762059 2.469103 1.494930 2.536047 15 H 4.843672 4.599322 3.427969 2.193747 2.701489 16 H 4.889027 4.203696 2.841468 2.184642 3.326398 17 C 3.779789 2.524505 1.482458 2.473025 3.762611 18 H 4.546778 3.336909 2.172793 2.818985 4.187532 19 H 4.057859 2.679738 2.171810 3.424994 4.597419 6 7 8 9 10 6 C 0.000000 7 H 2.159865 0.000000 8 H 3.414824 2.482571 0.000000 9 H 2.159259 4.308387 4.988202 0.000000 10 H 1.088397 2.483409 4.308949 2.488103 0.000000 11 O 4.785819 5.080484 3.803831 5.194121 5.665167 12 S 4.863088 5.520245 4.018711 4.844661 5.846101 13 O 4.509554 5.792182 4.805267 3.774946 5.404168 14 C 3.792278 5.351283 4.627099 2.773347 4.674449 15 H 4.072295 5.909238 5.548355 2.486581 4.766085 16 H 4.543269 5.969884 4.950228 3.571191 5.462290 17 C 4.265829 4.658930 2.761854 4.628439 5.349527 18 H 4.888399 5.470693 3.596390 4.925610 5.967927 19 H 4.842815 4.748980 2.458892 5.549014 5.908969 11 12 13 14 15 11 O 0.000000 12 S 1.454003 0.000000 13 O 2.738994 1.677784 0.000000 14 C 3.764921 2.749931 1.446794 0.000000 15 H 4.491433 3.591114 2.010766 1.106330 0.000000 16 H 4.379774 3.133628 2.067474 1.106056 1.804253 17 C 2.681681 1.870083 2.641339 2.757889 3.852263 18 H 3.588042 2.451513 2.831477 2.723527 3.804865 19 H 2.914080 2.475113 3.631348 3.856613 4.948010 16 17 18 19 16 H 0.000000 17 C 2.789505 0.000000 18 H 2.314411 1.101975 0.000000 19 H 3.842543 1.100372 1.766110 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7922574 0.8589188 0.7095427 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2441954336 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.chk" B after Tr= -0.000435 -0.000219 -0.000030 Rot= 1.000000 -0.000010 -0.000078 0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.690990187153E-01 A.U. after 16 cycles NFock= 15 Conv=0.76D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=6.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=8.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.08D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.07D-07 Max=1.60D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.77D-08 Max=2.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.34D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001877703 0.000347295 0.001990019 2 6 -0.000290411 -0.000839790 -0.000633767 3 6 0.001232302 -0.001901727 -0.003557848 4 6 0.001592587 -0.001726171 -0.003421408 5 6 0.000128945 -0.000456508 -0.000255526 6 6 -0.001538678 0.000375470 0.002083436 7 1 -0.000291024 0.000113996 0.000364843 8 1 -0.000082446 -0.000055680 -0.000003155 9 1 -0.000014727 -0.000016065 0.000057838 10 1 -0.000230683 0.000104154 0.000364058 11 8 -0.004351501 0.005739628 0.000233739 12 16 0.003414763 0.000420703 0.009253001 13 8 0.002163523 0.001319804 -0.001067873 14 6 0.000276052 -0.000082564 -0.003263034 15 1 -0.000057097 -0.000092751 -0.000386047 16 1 -0.000172566 0.000156396 -0.000272088 17 6 0.000387094 -0.002605542 -0.001270910 18 1 -0.000257550 -0.000491339 0.000126469 19 1 -0.000030878 -0.000309309 -0.000341748 ------------------------------------------------------------------- Cartesian Forces: Max 0.009253001 RMS 0.002002002 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 = 0.003856315 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26493 NET REACTION COORDINATE UP TO THIS POINT = 5.04210 # 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 -2.597008 -1.133008 -0.188341 2 6 0 -1.460927 -1.386832 0.581078 3 6 0 -0.519382 -0.367207 0.783886 4 6 0 -0.767335 0.922679 0.269596 5 6 0 -1.940340 1.185671 -0.447113 6 6 0 -2.839147 0.148424 -0.700871 7 1 0 -3.296032 -1.941064 -0.402139 8 1 0 -1.280434 -2.383775 0.978138 9 1 0 -2.128958 2.182791 -0.841558 10 1 0 -3.723551 0.330973 -1.308464 11 8 0 1.696934 -1.293785 -1.120606 12 16 0 1.978246 -0.288674 -0.107123 13 8 0 1.513783 1.310565 -0.334784 14 6 0 0.367290 1.894840 0.323506 15 1 0 0.193677 2.824220 -0.251506 16 1 0 0.672912 2.155385 1.354158 17 6 0 0.834769 -0.643256 1.321369 18 1 0 1.113395 0.006008 2.167125 19 1 0 0.968723 -1.680849 1.664426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395391 0.000000 3 C 2.418306 1.402594 0.000000 4 C 2.789850 2.431447 1.410596 0.000000 5 C 2.423726 2.811546 2.438424 1.399564 0.000000 6 C 1.401208 2.428970 2.802086 2.415302 1.395754 7 H 1.089632 2.154414 3.404917 3.878990 3.408283 8 H 2.158347 1.088176 2.164134 3.420225 3.899713 9 H 3.411786 3.900304 3.425681 2.162536 1.088765 10 H 2.160327 3.411846 3.889997 3.402882 2.156914 11 O 4.396920 3.588380 3.065566 3.594161 4.453207 12 S 4.653219 3.675253 2.652963 3.024485 4.200548 13 O 4.784464 4.118695 2.863582 2.391490 3.458204 14 C 4.268127 3.765381 2.472851 1.495117 2.534153 15 H 4.842681 4.600421 3.430116 2.193387 2.697616 16 H 4.887250 4.206926 2.847850 2.184067 3.318736 17 C 3.781029 2.524115 1.482841 2.474897 3.764802 18 H 4.540118 3.329066 2.172235 2.824544 4.189409 19 H 4.055529 2.676431 2.171511 3.426048 4.597628 6 7 8 9 10 6 C 0.000000 7 H 2.159616 0.000000 8 H 3.414775 2.482699 0.000000 9 H 2.159354 4.308286 4.988467 0.000000 10 H 1.088422 2.483213 4.308970 2.487963 0.000000 11 O 4.778302 5.085752 3.802305 5.177054 5.661870 12 S 4.873486 5.534929 4.023212 4.849398 5.859835 13 O 4.520242 5.806198 4.814515 3.779835 5.416393 14 C 3.792170 5.353564 4.631423 2.769755 4.673755 15 H 4.069377 5.908357 5.550517 2.480771 4.762154 16 H 4.537135 5.968081 4.955898 3.559831 5.454074 17 C 4.267771 4.660290 2.760670 4.631249 5.351955 18 H 4.885516 5.462165 3.585410 4.929849 5.965012 19 H 4.841564 4.746213 2.454343 5.550071 5.907870 11 12 13 14 15 11 O 0.000000 12 S 1.454831 0.000000 13 O 2.726481 1.680810 0.000000 14 C 3.744428 2.747427 1.445396 0.000000 15 H 4.469125 3.591051 2.010166 1.106584 0.000000 16 H 4.366904 3.132517 2.067199 1.106134 1.804207 17 C 2.670161 1.863829 2.649777 2.766983 3.861130 18 H 3.583177 2.450920 2.849865 2.742862 3.825961 19 H 2.904568 2.468942 3.639023 3.865920 4.956525 16 17 18 19 16 H 0.000000 17 C 2.803509 0.000000 18 H 2.339822 1.102033 0.000000 19 H 3.860112 1.101014 1.766103 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7999076 0.8584301 0.7087262 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3089967666 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.chk" B after Tr= -0.000476 -0.000236 -0.000029 Rot= 1.000000 0.000015 -0.000076 0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.700187291970E-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=9.54D-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 -0.001911498 0.000250100 0.001835790 2 6 -0.000391618 -0.000750708 -0.000733294 3 6 0.000759018 -0.001560147 -0.002740713 4 6 0.001236282 -0.001503726 -0.002952778 5 6 0.000046933 -0.000575943 -0.000441792 6 6 -0.001662000 0.000317027 0.001992811 7 1 -0.000272951 0.000099992 0.000337501 8 1 -0.000058844 -0.000061912 -0.000051791 9 1 0.000000300 -0.000037915 -0.000005318 10 1 -0.000233208 0.000097416 0.000358934 11 8 -0.003461655 0.005365686 -0.000134139 12 16 0.003635358 0.000555132 0.007323177 13 8 0.002497776 0.000792241 -0.000479229 14 6 0.000343414 -0.000331380 -0.002970488 15 1 -0.000016526 -0.000117806 -0.000369922 16 1 -0.000151502 0.000126630 -0.000255010 17 6 -0.000062905 -0.002048275 -0.000590637 18 1 -0.000245900 -0.000383895 0.000116443 19 1 -0.000050473 -0.000232517 -0.000239545 ------------------------------------------------------------------- Cartesian Forces: Max 0.007323177 RMS 0.001718669 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 = 0.004225268 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 5.30741 # 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 -2.604389 -1.132108 -0.181548 2 6 0 -1.462525 -1.389601 0.578336 3 6 0 -0.517087 -0.372664 0.774464 4 6 0 -0.763026 0.917189 0.258947 5 6 0 -1.940261 1.183418 -0.449083 6 6 0 -2.845691 0.149499 -0.693356 7 1 0 -3.308860 -1.937423 -0.387578 8 1 0 -1.282825 -2.386734 0.975239 9 1 0 -2.128719 2.180816 -0.842934 10 1 0 -3.735015 0.335303 -1.292756 11 8 0 1.688107 -1.279013 -1.121625 12 16 0 1.983438 -0.287861 -0.097458 13 8 0 1.521290 1.312372 -0.335376 14 6 0 0.368600 1.893250 0.312545 15 1 0 0.193280 2.818946 -0.268319 16 1 0 0.666378 2.161062 1.343755 17 6 0 0.834075 -0.650212 1.319517 18 1 0 1.103336 -0.008002 2.173581 19 1 0 0.966341 -1.690815 1.655442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395557 0.000000 3 C 2.418169 1.402313 0.000000 4 C 2.790031 2.431582 1.410662 0.000000 5 C 2.423695 2.811449 2.438008 1.399310 0.000000 6 C 1.400960 2.428822 2.801705 2.415311 1.395873 7 H 1.089615 2.154542 3.404822 3.879185 3.408298 8 H 2.158420 1.088163 2.164056 3.420405 3.899602 9 H 3.411621 3.900218 3.425434 2.162409 1.088778 10 H 2.160183 3.411816 3.889689 3.402807 2.156902 11 O 4.396686 3.581700 3.046227 3.568940 4.436320 12 S 4.665616 3.680379 2.649540 3.020303 4.205201 13 O 4.797955 4.127794 2.868113 2.393217 3.465818 14 C 4.270314 3.768392 2.476323 1.495374 2.532741 15 H 4.842035 4.601129 3.431967 2.192991 2.694369 16 H 4.885635 4.210143 2.853848 2.183397 3.311287 17 C 3.782651 2.523969 1.483156 2.476345 3.766574 18 H 4.534034 3.322238 2.171699 2.829330 4.190624 19 H 4.054232 2.674000 2.171221 3.426747 4.597670 6 7 8 9 10 6 C 0.000000 7 H 2.159460 0.000000 8 H 3.414563 2.482735 0.000000 9 H 2.159322 4.308129 4.988367 0.000000 10 H 1.088439 2.483191 4.308889 2.487658 0.000000 11 O 4.772775 5.093330 3.801358 5.159094 5.660879 12 S 4.885372 5.551004 4.027955 4.853857 5.875182 13 O 4.533315 5.821876 4.823293 3.786076 5.431388 14 C 3.792647 5.356112 4.635151 2.766664 4.673740 15 H 4.067180 5.907813 5.551975 2.475697 4.759145 16 H 4.531097 5.966373 4.961616 3.548882 5.445810 17 C 4.269880 4.662081 2.759583 4.633472 5.354605 18 H 4.882515 5.454326 3.576052 4.933200 5.961794 19 H 4.840991 4.744690 2.450658 5.550748 5.907603 11 12 13 14 15 11 O 0.000000 12 S 1.455514 0.000000 13 O 2.713170 1.682537 0.000000 14 C 3.723062 2.744639 1.444269 0.000000 15 H 4.444762 3.589722 2.009445 1.106822 0.000000 16 H 4.353865 3.131926 2.066550 1.106250 1.804277 17 C 2.661566 1.860148 2.657568 2.774861 3.868707 18 H 3.579917 2.451636 2.865823 2.760081 3.844829 19 H 2.898728 2.464838 3.645608 3.873782 4.963509 16 17 18 19 16 H 0.000000 17 C 2.816375 0.000000 18 H 2.363129 1.101980 0.000000 19 H 3.876091 1.101452 1.766096 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8079578 0.8572495 0.7076476 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3474266070 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.chk" B after Tr= -0.000493 -0.000227 -0.000048 Rot= 1.000000 0.000043 -0.000074 0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.708232747762E-01 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.12D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.80D-03 Max=6.40D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=8.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.97D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.02D-07 Max=1.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.66D-08 Max=2.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.16D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001865559 0.000198572 0.001704949 2 6 -0.000466482 -0.000654321 -0.000701765 3 6 0.000448567 -0.001302428 -0.002177652 4 6 0.000965854 -0.001327851 -0.002596692 5 6 -0.000014682 -0.000631959 -0.000557651 6 6 -0.001686237 0.000280135 0.001888449 7 1 -0.000249653 0.000087582 0.000308796 8 1 -0.000047974 -0.000060783 -0.000071422 9 1 0.000009747 -0.000051501 -0.000048004 10 1 -0.000224227 0.000090670 0.000345932 11 8 -0.002614273 0.004927206 -0.000422455 12 16 0.003425084 0.000427328 0.005964324 13 8 0.002622859 0.000505851 0.000065802 14 6 0.000343846 -0.000454309 -0.002690708 15 1 0.000007232 -0.000131642 -0.000349344 16 1 -0.000145692 0.000109120 -0.000238471 17 6 -0.000240128 -0.001556150 -0.000345815 18 1 -0.000218612 -0.000284782 0.000088725 19 1 -0.000049671 -0.000170739 -0.000166998 ------------------------------------------------------------------- Cartesian Forces: Max 0.005964324 RMS 0.001496825 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 = 0.004554739 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26547 NET REACTION COORDINATE UP TO THIS POINT = 5.57288 # 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 -2.612423 -1.131258 -0.174362 2 6 0 -1.464588 -1.392308 0.575551 3 6 0 -0.515574 -0.377847 0.765814 4 6 0 -0.759182 0.911693 0.248248 5 6 0 -1.940396 1.180760 -0.451688 6 6 0 -2.853037 0.150560 -0.685352 7 1 0 -3.322193 -1.933871 -0.372486 8 1 0 -1.285154 -2.389848 0.971542 9 1 0 -2.128094 2.178071 -0.846193 10 1 0 -3.747525 0.339811 -1.275941 11 8 0 1.680752 -1.263810 -1.123612 12 16 0 1.988820 -0.287237 -0.088465 13 8 0 1.529962 1.313727 -0.334374 14 6 0 0.369949 1.891139 0.301325 15 1 0 0.193671 2.812644 -0.286304 16 1 0 0.659061 2.166898 1.333069 17 6 0 0.832801 -0.656183 1.318090 18 1 0 1.093275 -0.019550 2.178962 19 1 0 0.963818 -1.699071 1.648398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395723 0.000000 3 C 2.418333 1.402126 0.000000 4 C 2.790475 2.431696 1.410720 0.000000 5 C 2.423625 2.811102 2.437557 1.399133 0.000000 6 C 1.400737 2.428603 2.801576 2.415607 1.396003 7 H 1.089593 2.154707 3.405003 3.879635 3.408308 8 H 2.158422 1.088159 2.163961 3.420522 3.899252 9 H 3.411391 3.899898 3.425128 2.162275 1.088804 10 H 2.160087 3.411754 3.889640 3.402998 2.156920 11 O 4.398863 3.577265 3.029638 3.545151 4.420420 12 S 4.678802 3.686207 2.647639 3.017006 4.210188 13 O 4.812786 4.137381 2.873335 2.396093 3.474885 14 C 4.272670 3.771174 2.479556 1.495684 2.531672 15 H 4.841596 4.601547 3.433542 2.192553 2.691586 16 H 4.883932 4.213272 2.859593 2.182611 3.303786 17 C 3.784532 2.524131 1.483441 2.477339 3.767904 18 H 4.528381 3.316331 2.171120 2.833102 4.190970 19 H 4.053933 2.672500 2.170988 3.427132 4.597635 6 7 8 9 10 6 C 0.000000 7 H 2.159362 0.000000 8 H 3.414268 2.482711 0.000000 9 H 2.159216 4.307939 4.988045 0.000000 10 H 1.088449 2.483298 4.308769 2.487255 0.000000 11 O 4.769460 5.103198 3.801872 5.141091 5.662243 12 S 4.898114 5.567668 4.032802 4.858073 5.891430 13 O 4.548277 5.838814 4.831849 3.793472 5.448572 14 C 3.793519 5.358791 4.638471 2.763937 4.674183 15 H 4.065508 5.907464 5.552929 2.471184 4.756817 16 H 4.524873 5.964529 4.967354 3.538014 5.437203 17 C 4.272004 4.664173 2.758881 4.635086 5.357275 18 H 4.879202 5.447098 3.568348 4.935415 5.958091 19 H 4.841065 4.744365 2.448098 5.551138 5.908092 11 12 13 14 15 11 O 0.000000 12 S 1.456068 0.000000 13 O 2.699876 1.683480 0.000000 14 C 3.701669 2.741897 1.443312 0.000000 15 H 4.419273 3.587612 2.008666 1.107047 0.000000 16 H 4.341531 3.132378 2.065608 1.106401 1.804424 17 C 2.655210 1.857659 2.664060 2.781527 3.874962 18 H 3.577752 2.452526 2.878399 2.774789 3.861107 19 H 2.896115 2.461828 3.650870 3.880321 4.969081 16 17 18 19 16 H 0.000000 17 C 2.828462 0.000000 18 H 2.384246 1.101930 0.000000 19 H 3.890761 1.101763 1.766083 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8162895 0.8555449 0.7063455 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3652413855 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.chk" B after Tr= -0.000506 -0.000203 -0.000064 Rot= 1.000000 0.000072 -0.000074 0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715341522742E-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=8.71D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.75D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.95D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=8.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.93D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.00D-07 Max=1.51D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.61D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.09D-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 -0.001768948 0.000173773 0.001602536 2 6 -0.000513535 -0.000555585 -0.000599085 3 6 0.000252182 -0.001098407 -0.001801819 4 6 0.000759568 -0.001173576 -0.002323275 5 6 -0.000068868 -0.000639085 -0.000621468 6 6 -0.001632643 0.000251178 0.001763861 7 1 -0.000225782 0.000078265 0.000284846 8 1 -0.000044462 -0.000054061 -0.000070176 9 1 0.000012312 -0.000058584 -0.000072647 10 1 -0.000207634 0.000082485 0.000326497 11 8 -0.001855848 0.004447049 -0.000637662 12 16 0.003063746 0.000213889 0.004909544 13 8 0.002601750 0.000363762 0.000545600 14 6 0.000298329 -0.000482297 -0.002427003 15 1 0.000020740 -0.000137660 -0.000326908 16 1 -0.000147733 0.000099935 -0.000224167 17 6 -0.000308320 -0.001180199 -0.000273534 18 1 -0.000189528 -0.000205458 0.000059946 19 1 -0.000045327 -0.000125425 -0.000115086 ------------------------------------------------------------------- Cartesian Forces: Max 0.004909544 RMS 0.001310804 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 = 0.005021445 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26554 NET REACTION COORDINATE UP TO THIS POINT = 5.83842 # 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 -2.620923 -1.130392 -0.166721 2 6 0 -1.467082 -1.394870 0.573015 3 6 0 -0.514636 -0.382764 0.757616 4 6 0 -0.755757 0.906233 0.237407 5 6 0 -1.940772 1.177837 -0.454830 6 6 0 -2.860922 0.151600 -0.677007 7 1 0 -3.335868 -1.930333 -0.356756 8 1 0 -1.287671 -2.392869 0.967854 9 1 0 -2.127353 2.174773 -0.850898 10 1 0 -3.760676 0.344360 -1.258398 11 8 0 1.675074 -1.248506 -1.126514 12 16 0 1.994174 -0.286927 -0.080107 13 8 0 1.539490 1.314865 -0.331628 14 6 0 0.371154 1.888778 0.289944 15 1 0 0.194595 2.805567 -0.305331 16 1 0 0.650631 2.173192 1.322186 17 6 0 0.831170 -0.661337 1.316683 18 1 0 1.083435 -0.028875 2.183049 19 1 0 0.961211 -1.705868 1.642911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395889 0.000000 3 C 2.418634 1.401995 0.000000 4 C 2.791058 2.431808 1.410769 0.000000 5 C 2.423537 2.810634 2.437081 1.399007 0.000000 6 C 1.400534 2.428356 2.801561 2.416059 1.396137 7 H 1.089571 2.154891 3.405311 3.880220 3.408318 8 H 2.158395 1.088158 2.163864 3.420608 3.898783 9 H 3.411132 3.899465 3.424787 2.162146 1.088836 10 H 2.160021 3.411681 3.889704 3.403332 2.156955 11 O 4.403492 3.575327 3.015674 3.523084 4.405978 12 S 4.692340 3.692478 2.646714 3.014393 4.215418 13 O 4.828614 4.147350 2.878859 2.399779 3.485137 14 C 4.275097 3.773802 2.482588 1.496022 2.530835 15 H 4.841294 4.601774 3.434868 2.192077 2.689173 16 H 4.881965 4.216282 2.865222 2.181710 3.296042 17 C 3.786482 2.524495 1.483696 2.477993 3.768883 18 H 4.522945 3.311086 2.170467 2.835944 4.190512 19 H 4.054334 2.671705 2.170824 3.427316 4.597584 6 7 8 9 10 6 C 0.000000 7 H 2.159301 0.000000 8 H 3.413942 2.482668 0.000000 9 H 2.159071 4.307735 4.987612 0.000000 10 H 1.088453 2.483475 4.308639 2.486807 0.000000 11 O 4.768397 5.115364 3.804445 5.123793 5.665862 12 S 4.911267 5.584502 4.037786 4.862208 5.908061 13 O 4.564657 5.856710 4.840329 3.801950 5.467407 14 C 3.794614 5.361515 4.641526 2.761494 4.674891 15 H 4.064218 5.907247 5.553543 2.467182 4.755002 16 H 4.518253 5.962377 4.973075 3.526966 5.428045 17 C 4.274015 4.666364 2.758509 4.636246 5.359805 18 H 4.875494 5.440257 3.561925 4.936604 5.953845 19 H 4.841581 4.744886 2.446456 5.551368 5.909082 11 12 13 14 15 11 O 0.000000 12 S 1.456512 0.000000 13 O 2.687209 1.683964 0.000000 14 C 3.680912 2.739494 1.442477 0.000000 15 H 4.393366 3.585070 2.007891 1.107261 0.000000 16 H 4.330546 3.134281 2.064437 1.106581 1.804627 17 C 2.650689 1.855743 2.669086 2.787274 3.880152 18 H 3.576415 2.453144 2.887426 2.787218 3.875065 19 H 2.896289 2.459511 3.654865 3.885893 4.973569 16 17 18 19 16 H 0.000000 17 C 2.840278 0.000000 18 H 2.403643 1.101925 0.000000 19 H 3.904668 1.101989 1.766068 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8247266 0.8534381 0.7048458 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3646412988 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.chk" B after Tr= -0.000522 -0.000173 -0.000075 Rot= 1.000000 0.000101 -0.000075 0.000036 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721658107361E-01 A.U. after 16 cycles NFock= 15 Conv=0.44D-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=6.12D-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=6.03D-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 -0.001648216 0.000163434 0.001520648 2 6 -0.000540143 -0.000456650 -0.000465901 3 6 0.000128343 -0.000928847 -0.001541288 4 6 0.000599274 -0.001032855 -0.002101677 5 6 -0.000116973 -0.000616501 -0.000649038 6 6 -0.001529825 0.000224006 0.001621251 7 1 -0.000202964 0.000071841 0.000265859 8 1 -0.000044399 -0.000044532 -0.000057196 9 1 0.000010160 -0.000061107 -0.000084672 10 1 -0.000186944 0.000073210 0.000301926 11 8 -0.001206339 0.003953280 -0.000781777 12 16 0.002676807 0.000014172 0.004037989 13 8 0.002487939 0.000297843 0.000949933 14 6 0.000232679 -0.000455456 -0.002183845 15 1 0.000028965 -0.000139406 -0.000303978 16 1 -0.000152330 0.000095021 -0.000213002 17 6 -0.000331314 -0.000915459 -0.000270336 18 1 -0.000162738 -0.000148018 0.000035508 19 1 -0.000041981 -0.000093976 -0.000080405 ------------------------------------------------------------------- Cartesian Forces: Max 0.004037989 RMS 0.001151862 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 = 0.005774312 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 6.10398 # 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 -2.629755 -1.129461 -0.158576 2 6 0 -1.469986 -1.397207 0.570934 3 6 0 -0.514125 -0.387405 0.749673 4 6 0 -0.752714 0.900859 0.226389 5 6 0 -1.941410 1.174750 -0.458424 6 6 0 -2.869125 0.152600 -0.668482 7 1 0 -3.349791 -1.926740 -0.340266 8 1 0 -1.290540 -2.395594 0.964771 9 1 0 -2.126709 2.171088 -0.856685 10 1 0 -3.774110 0.348818 -1.240523 11 8 0 1.671164 -1.233380 -1.130220 12 16 0 1.999392 -0.286943 -0.072405 13 8 0 1.549611 1.315932 -0.327071 14 6 0 0.372089 1.886360 0.278473 15 1 0 0.195908 2.797888 -0.325309 16 1 0 0.640918 2.180145 1.311135 17 6 0 0.829295 -0.665909 1.315060 18 1 0 1.073940 -0.036472 2.185865 19 1 0 0.958472 -1.711588 1.638494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396043 0.000000 3 C 2.418977 1.401898 0.000000 4 C 2.791716 2.431933 1.410806 0.000000 5 C 2.423451 2.810121 2.436589 1.398922 0.000000 6 C 1.400351 2.428095 2.801570 2.416584 1.396270 7 H 1.089549 2.155077 3.405660 3.880879 3.408334 8 H 2.158355 1.088157 2.163773 3.420682 3.898265 9 H 3.410870 3.898988 3.424427 2.162035 1.088869 10 H 2.159969 3.411593 3.889782 3.403735 2.156996 11 O 4.410532 3.575974 3.004191 3.502935 4.393301 12 S 4.705981 3.699075 2.646445 3.012348 4.220838 13 O 4.845145 4.157584 2.884396 2.404018 3.496342 14 C 4.277529 3.776319 2.485440 1.496365 2.530155 15 H 4.841099 4.601878 3.435960 2.191569 2.687085 16 H 4.879636 4.219155 2.870832 2.180701 3.287944 17 C 3.788339 2.524919 1.483916 2.478451 3.769625 18 H 4.517564 3.306231 2.169735 2.838097 4.189469 19 H 4.055084 2.671316 2.170716 3.427401 4.597535 6 7 8 9 10 6 C 0.000000 7 H 2.159264 0.000000 8 H 3.413611 2.482631 0.000000 9 H 2.158910 4.307529 4.987130 0.000000 10 H 1.088453 2.483681 4.308508 2.486348 0.000000 11 O 4.769525 5.129792 3.809386 5.107746 5.671555 12 S 4.924526 5.601289 4.042993 4.866387 5.924695 13 O 4.582044 5.875307 4.848787 3.811445 5.487414 14 C 3.795802 5.364229 4.644402 2.759284 4.675719 15 H 4.063218 5.907141 5.553926 2.463695 4.753589 16 H 4.511122 5.959815 4.978744 3.515578 5.418228 17 C 4.275828 4.668464 2.758300 4.637132 5.362091 18 H 4.871427 5.433585 3.556304 4.937062 5.949132 19 H 4.842296 4.745831 2.445368 5.551525 5.910274 11 12 13 14 15 11 O 0.000000 12 S 1.456863 0.000000 13 O 2.675596 1.684151 0.000000 14 C 3.661255 2.737604 1.441745 0.000000 15 H 4.367538 3.582276 2.007164 1.107464 0.000000 16 H 4.321317 3.137859 2.063082 1.106784 1.804880 17 C 2.647671 1.854131 2.672666 2.792423 3.884570 18 H 3.575708 2.453361 2.893113 2.797860 3.887226 19 H 2.898688 2.457702 3.657699 3.890852 4.977288 16 17 18 19 16 H 0.000000 17 C 2.852284 0.000000 18 H 2.421993 1.101972 0.000000 19 H 3.918366 1.102153 1.766058 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8331152 0.8510183 0.7031696 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3467687323 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.chk" B after Tr= -0.000539 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.727296138239E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.93D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.87D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.69D-08 Max=1.46D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.53D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.98D-09 Max=5.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001520679 0.000161054 0.001449400 2 6 -0.000553893 -0.000361045 -0.000326253 3 6 0.000048163 -0.000785317 -0.001346048 4 6 0.000472637 -0.000905078 -0.001908630 5 6 -0.000155993 -0.000579495 -0.000652792 6 6 -0.001401896 0.000197810 0.001467402 7 1 -0.000181710 0.000067604 0.000250098 8 1 -0.000045698 -0.000034228 -0.000039277 9 1 0.000006030 -0.000060803 -0.000089064 10 1 -0.000164987 0.000063761 0.000273867 11 8 -0.000670792 0.003470505 -0.000861770 12 16 0.002317137 -0.000130928 0.003300941 13 8 0.002318978 0.000270050 0.001271952 14 6 0.000165090 -0.000403872 -0.001963344 15 1 0.000034554 -0.000139315 -0.000281003 16 1 -0.000156168 0.000091583 -0.000205097 17 6 -0.000332141 -0.000739334 -0.000296839 18 1 -0.000138840 -0.000109739 0.000016448 19 1 -0.000039790 -0.000073215 -0.000059990 ------------------------------------------------------------------- Cartesian Forces: Max 0.003470505 RMS 0.001016190 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 = 0.006835392 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 6.36955 # 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 -2.638824 -1.128425 -0.149914 2 6 0 -1.473292 -1.399255 0.569455 3 6 0 -0.513946 -0.391762 0.741894 4 6 0 -0.750028 0.895609 0.215229 5 6 0 -1.942303 1.171568 -0.462400 6 6 0 -2.877469 0.153549 -0.659939 7 1 0 -3.363891 -1.923032 -0.322962 8 1 0 -1.293872 -2.397885 0.962683 9 1 0 -2.126273 2.167130 -0.863297 10 1 0 -3.787531 0.353093 -1.222694 11 8 0 1.669021 -1.218659 -1.134585 12 16 0 2.004430 -0.287232 -0.065384 13 8 0 1.560093 1.317014 -0.320726 14 6 0 0.372690 1.884002 0.266967 15 1 0 0.197524 2.789717 -0.346141 16 1 0 0.629904 2.187856 1.299907 17 6 0 0.827252 -0.670135 1.313071 18 1 0 1.064888 -0.042918 2.187530 19 1 0 0.955561 -1.716629 1.634615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396175 0.000000 3 C 2.419317 1.401828 0.000000 4 C 2.792416 2.432075 1.410828 0.000000 5 C 2.423376 2.809595 2.436089 1.398876 0.000000 6 C 1.400191 2.427823 2.801560 2.417142 1.396394 7 H 1.089528 2.155253 3.406008 3.881581 3.408358 8 H 2.158309 1.088155 2.163691 3.420753 3.897732 9 H 3.410617 3.898496 3.424057 2.161952 1.088903 10 H 2.159926 3.411484 3.889829 3.404169 2.157038 11 O 4.419869 3.579176 2.995042 3.484813 4.382542 12 S 4.719593 3.705964 2.646667 3.010796 4.226396 13 O 4.862124 4.167969 2.889761 2.408628 3.508277 14 C 4.279920 3.778747 2.488128 1.496694 2.529571 15 H 4.840992 4.601894 3.436833 2.191036 2.685290 16 H 4.876913 4.221891 2.876492 2.179597 3.279454 17 C 3.789991 2.525289 1.484098 2.478835 3.770226 18 H 4.512145 3.301542 2.168934 2.839846 4.188114 19 H 4.055876 2.671071 2.170639 3.427459 4.597474 6 7 8 9 10 6 C 0.000000 7 H 2.159248 0.000000 8 H 3.413282 2.482609 0.000000 9 H 2.158740 4.307330 4.986628 0.000000 10 H 1.088451 2.483895 4.308374 2.485895 0.000000 11 O 4.772715 5.146365 3.816784 5.093272 5.679095 12 S 4.937683 5.617923 4.048527 4.870654 5.941060 13 O 4.600073 5.894364 4.857234 3.821829 5.508155 14 C 3.796992 5.366896 4.647150 2.757258 4.676560 15 H 4.062441 5.907133 5.554142 2.460711 4.752488 16 H 4.503450 5.956804 4.984341 3.503769 5.407736 17 C 4.277403 4.670336 2.758089 4.637884 5.364077 18 H 4.867120 5.426923 3.551037 4.937142 5.944109 19 H 4.843001 4.746828 2.444494 5.551653 5.911420 11 12 13 14 15 11 O 0.000000 12 S 1.457135 0.000000 13 O 2.665308 1.684114 0.000000 14 C 3.642983 2.736292 1.441106 0.000000 15 H 4.342122 3.579294 2.006513 1.107657 0.000000 16 H 4.314031 3.143152 2.061570 1.107001 1.805177 17 C 2.645841 1.852701 2.674904 2.797245 3.888460 18 H 3.575443 2.453172 2.895858 2.807262 3.898157 19 H 2.902665 2.456277 3.659481 3.895477 4.980478 16 17 18 19 16 H 0.000000 17 C 2.864827 0.000000 18 H 2.439967 1.102067 0.000000 19 H 3.932313 1.102271 1.766062 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8413410 0.8483540 0.7013383 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3126917717 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.chk" B after Tr= -0.000556 -0.000124 -0.000089 Rot= 1.000000 0.000151 -0.000076 0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.732350777909E-01 A.U. after 14 cycles NFock= 13 Conv=0.65D-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 -0.001395867 0.000163293 0.001381304 2 6 -0.000559854 -0.000272833 -0.000193786 3 6 -0.000005967 -0.000664874 -0.001187341 4 6 0.000372210 -0.000791932 -0.001730927 5 6 -0.000183043 -0.000537528 -0.000641480 6 6 -0.001265073 0.000173946 0.001310216 7 1 -0.000162213 0.000064925 0.000235884 8 1 -0.000047391 -0.000024338 -0.000020600 9 1 0.000001936 -0.000058972 -0.000089227 10 1 -0.000143672 0.000054974 0.000244126 11 8 -0.000244898 0.003018068 -0.000889807 12 16 0.002004213 -0.000214258 0.002678656 13 8 0.002118711 0.000260350 0.001508531 14 6 0.000105668 -0.000346030 -0.001765353 15 1 0.000038664 -0.000138642 -0.000258047 16 1 -0.000157505 0.000088015 -0.000199929 17 6 -0.000320177 -0.000627671 -0.000334397 18 1 -0.000117731 -0.000086189 0.000002475 19 1 -0.000038011 -0.000060301 -0.000050300 ------------------------------------------------------------------- Cartesian Forces: Max 0.003018068 RMS 0.000900905 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 = 0.008186034 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 6.63514 # 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 -2.648061 -1.127249 -0.140757 2 6 0 -1.476998 -1.400972 0.568665 3 6 0 -0.514040 -0.395844 0.734264 4 6 0 -0.747673 0.890499 0.204002 5 6 0 -1.943418 1.168330 -0.466700 6 6 0 -2.885814 0.154446 -0.651520 7 1 0 -3.378109 -1.919160 -0.304868 8 1 0 -1.297741 -2.399659 0.961818 9 1 0 -2.126055 2.162975 -0.870559 10 1 0 -3.800700 0.357138 -1.205247 11 8 0 1.668568 -1.204499 -1.139453 12 16 0 2.009282 -0.287707 -0.059056 13 8 0 1.570725 1.318158 -0.312715 14 6 0 0.372936 1.881764 0.255472 15 1 0 0.199386 2.781119 -0.367702 16 1 0 0.617688 2.196336 1.288476 17 6 0 0.825103 -0.674225 1.310619 18 1 0 1.056354 -0.048769 2.188212 19 1 0 0.952478 -1.721352 1.630773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396279 0.000000 3 C 2.419641 1.401782 0.000000 4 C 2.793143 2.432229 1.410830 0.000000 5 C 2.423313 2.809064 2.435586 1.398870 0.000000 6 C 1.400053 2.427538 2.801523 2.417713 1.396506 7 H 1.089507 2.155412 3.406344 3.882310 3.408390 8 H 2.158255 1.088153 2.163618 3.420819 3.897192 9 H 3.410378 3.897995 3.423683 2.161900 1.088934 10 H 2.159889 3.411350 3.889836 3.404619 2.157077 11 O 4.431326 3.584809 2.988062 3.468734 4.373712 12 S 4.733113 3.713158 2.647301 3.009680 4.232027 13 O 4.879318 4.178411 2.894860 2.413474 3.520704 14 C 4.282240 3.781098 2.490676 1.497003 2.529034 15 H 4.840951 4.601841 3.437500 2.190482 2.683747 16 H 4.873812 4.224507 2.882249 2.178417 3.270581 17 C 3.791384 2.525535 1.484245 2.479231 3.770753 18 H 4.506652 3.296856 2.168078 2.841448 4.186707 19 H 4.056496 2.670781 2.170570 3.427529 4.597376 6 7 8 9 10 6 C 0.000000 7 H 2.159251 0.000000 8 H 3.412959 2.482600 0.000000 9 H 2.158564 4.307142 4.986115 0.000000 10 H 1.088446 2.484109 4.308237 2.485458 0.000000 11 O 4.777783 5.164903 3.826583 5.080487 5.688228 12 S 4.950604 5.634363 4.054495 4.874976 5.956969 13 O 4.618414 5.913649 4.865665 3.832895 5.529230 14 C 3.798119 5.369482 4.649803 2.755355 4.677331 15 H 4.061825 5.907203 5.554231 2.458179 4.751616 16 H 4.495267 5.953356 4.989864 3.491514 5.396615 17 C 4.278737 4.671900 2.757762 4.638596 5.365757 18 H 4.862721 5.420173 3.545771 4.937167 5.938964 19 H 4.843549 4.747612 2.443581 5.551759 5.912346 11 12 13 14 15 11 O 0.000000 12 S 1.457344 0.000000 13 O 2.656477 1.683888 0.000000 14 C 3.626224 2.735537 1.440551 0.000000 15 H 4.317320 3.576127 2.005954 1.107839 0.000000 16 H 4.308696 3.150055 2.059924 1.107229 1.805512 17 C 2.644896 1.851401 2.675959 2.801940 3.892003 18 H 3.575454 2.452626 2.896153 2.815936 3.908370 19 H 2.907590 2.455136 3.660327 3.899970 4.983302 16 17 18 19 16 H 0.000000 17 C 2.878130 0.000000 18 H 2.458139 1.102199 0.000000 19 H 3.946838 1.102360 1.766087 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8493287 0.8455007 0.6993753 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2637494936 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.chk" B after Tr= -0.000569 -0.000109 -0.000098 Rot= 1.000000 0.000171 -0.000076 0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.736901941597E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.67D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=5.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.36D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.05D-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 -0.001278137 0.000168455 0.001312043 2 6 -0.000560213 -0.000195125 -0.000075889 3 6 -0.000043959 -0.000566193 -0.001050469 4 6 0.000293301 -0.000694452 -0.001563092 5 6 -0.000197009 -0.000495543 -0.000620696 6 6 -0.001129080 0.000153700 0.001156613 7 1 -0.000144533 0.000063327 0.000222156 8 1 -0.000049022 -0.000015454 -0.000003469 9 1 -0.000001069 -0.000056416 -0.000087136 10 1 -0.000124024 0.000047356 0.000214376 11 8 0.000081740 0.002609610 -0.000879894 12 16 0.001740717 -0.000244898 0.002160691 13 8 0.001902434 0.000257489 0.001661496 14 6 0.000058653 -0.000291905 -0.001588345 15 1 0.000041748 -0.000137809 -0.000235144 16 1 -0.000155680 0.000083519 -0.000196592 17 6 -0.000300502 -0.000559872 -0.000371891 18 1 -0.000099303 -0.000072949 -0.000007126 19 1 -0.000036060 -0.000052841 -0.000047632 ------------------------------------------------------------------- Cartesian Forces: Max 0.002609610 RMS 0.000802983 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 = 0.009797609 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 6.90076 # 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 -2.657417 -1.125905 -0.131155 2 6 0 -1.481102 -1.402340 0.568608 3 6 0 -0.514364 -0.399681 0.726802 4 6 0 -0.745616 0.885527 0.192804 5 6 0 -1.944696 1.165060 -0.471274 6 6 0 -2.894053 0.155303 -0.643340 7 1 0 -3.392397 -1.915074 -0.286063 8 1 0 -1.302199 -2.400889 0.962272 9 1 0 -2.125998 2.158669 -0.878354 10 1 0 -3.813442 0.360951 -1.188441 11 8 0 1.669677 -1.190979 -1.144683 12 16 0 2.013962 -0.288276 -0.053395 13 8 0 1.581313 1.319382 -0.303236 14 6 0 0.372842 1.879657 0.244025 15 1 0 0.201452 2.772135 -0.389848 16 1 0 0.604450 2.205525 1.276806 17 6 0 0.822901 -0.678350 1.307660 18 1 0 1.048379 -0.054497 2.188092 19 1 0 0.949254 -1.726053 1.626567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396353 0.000000 3 C 2.419952 1.401761 0.000000 4 C 2.793885 2.432387 1.410813 0.000000 5 C 2.423256 2.808526 2.435087 1.398904 0.000000 6 C 1.399937 2.427241 2.801467 2.418294 1.396600 7 H 1.089486 2.155552 3.406668 3.883057 3.408425 8 H 2.158190 1.088153 2.163553 3.420877 3.896645 9 H 3.410152 3.897484 3.423310 2.161880 1.088965 10 H 2.159859 3.411192 3.889812 3.405081 2.157112 11 O 4.444684 3.592694 2.983060 3.454618 4.366703 12 S 4.746520 3.720686 2.648311 3.008936 4.237662 13 O 4.896516 4.188827 2.899658 2.418446 3.533383 14 C 4.284464 3.783381 2.493109 1.497286 2.528494 15 H 4.840947 4.601725 3.437982 2.189911 2.682401 16 H 4.870375 4.227028 2.888139 2.177185 3.261365 17 C 3.792506 2.525626 1.484361 2.479689 3.771254 18 H 4.501082 3.292064 2.167184 2.843103 4.185456 19 H 4.056826 2.670337 2.170488 3.427625 4.597219 6 7 8 9 10 6 C 0.000000 7 H 2.159271 0.000000 8 H 3.412639 2.482596 0.000000 9 H 2.158383 4.306966 4.985592 0.000000 10 H 1.088441 2.484322 4.308094 2.485038 0.000000 11 O 4.784502 5.185185 3.838644 5.069342 5.698684 12 S 4.963205 5.650604 4.060990 4.879280 5.972308 13 O 4.636772 5.932941 4.874071 3.844388 5.550276 14 C 3.799133 5.371964 4.652389 2.753504 4.677970 15 H 4.061307 5.907322 5.554221 2.456013 4.750888 16 H 4.486635 5.949511 4.995327 3.478830 5.384949 17 C 4.279851 4.673133 2.757260 4.639325 5.367154 18 H 4.858373 5.413287 3.540255 4.937395 5.933876 19 H 4.843861 4.748033 2.442485 5.551836 5.912963 11 12 13 14 15 11 O 0.000000 12 S 1.457502 0.000000 13 O 2.649104 1.683499 0.000000 14 C 3.610969 2.735264 1.440071 0.000000 15 H 4.293220 3.572746 2.005495 1.108010 0.000000 16 H 4.305178 3.158355 2.058165 1.107461 1.805877 17 C 2.644580 1.850204 2.676024 2.806648 3.895328 18 H 3.575610 2.451789 2.894525 2.824305 3.918279 19 H 2.912926 2.454196 3.660371 3.904462 4.985864 16 17 18 19 16 H 0.000000 17 C 2.892301 0.000000 18 H 2.476936 1.102359 0.000000 19 H 3.962137 1.102429 1.766136 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8570378 0.8425055 0.6973072 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2016443371 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.chk" B after Tr= -0.000577 -0.000101 -0.000110 Rot= 1.000000 0.000186 -0.000076 0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.741015077859E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.63D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.53D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=5.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.82D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.37D-08 Max=1.40D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.43D-08 Max=2.79D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.84D-09 Max=6.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001168637 0.000175225 0.001239910 2 6 -0.000555542 -0.000129476 0.000023737 3 6 -0.000071059 -0.000487188 -0.000928477 4 6 0.000232254 -0.000612370 -0.001403859 5 6 -0.000199012 -0.000455674 -0.000593839 6 6 -0.000999192 0.000137687 0.001011672 7 1 -0.000128581 0.000062459 0.000208416 8 1 -0.000050303 -0.000007819 0.000011018 9 1 -0.000002682 -0.000053593 -0.000083823 10 1 -0.000106446 0.000041073 0.000185918 11 8 0.000322847 0.002252563 -0.000845031 12 16 0.001521207 -0.000237910 0.001737882 13 8 0.001680843 0.000254928 0.001737710 14 6 0.000024779 -0.000245942 -0.001430149 15 1 0.000043982 -0.000136762 -0.000212447 16 1 -0.000150729 0.000077852 -0.000194088 17 6 -0.000276553 -0.000519853 -0.000402445 18 1 -0.000083463 -0.000066340 -0.000013231 19 1 -0.000033714 -0.000048859 -0.000048874 ------------------------------------------------------------------- Cartesian Forces: Max 0.002252563 RMS 0.000719243 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 = 0.011631346 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 7.16639 # 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 -2.666852 -1.124365 -0.121166 2 6 0 -1.485596 -1.403364 0.569284 3 6 0 -0.514888 -0.403317 0.719541 4 6 0 -0.743818 0.880671 0.181723 5 6 0 -1.946072 1.161768 -0.476078 6 6 0 -2.902109 0.156140 -0.635479 7 1 0 -3.406721 -1.910726 -0.266652 8 1 0 -1.307270 -2.401583 0.964051 9 1 0 -2.126013 2.154243 -0.886598 10 1 0 -3.825639 0.364559 -1.172456 11 8 0 1.672189 -1.178099 -1.150158 12 16 0 2.018491 -0.288858 -0.048349 13 8 0 1.591688 1.320681 -0.292539 14 6 0 0.372444 1.877667 0.232647 15 1 0 0.203688 2.762788 -0.412430 16 1 0 0.590408 2.215321 1.264861 17 6 0 0.820686 -0.682638 1.304193 18 1 0 1.040968 -0.060468 2.187351 19 1 0 0.945938 -1.730958 1.621713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396398 0.000000 3 C 2.420257 1.401764 0.000000 4 C 2.794632 2.432540 1.410774 0.000000 5 C 2.423199 2.807975 2.434601 1.398976 0.000000 6 C 1.399841 2.426936 2.801409 2.418881 1.396676 7 H 1.089466 2.155673 3.406986 3.883811 3.408457 8 H 2.158111 1.088155 2.163497 3.420921 3.896089 9 H 3.409936 3.896960 3.422940 2.161888 1.088996 10 H 2.159836 3.411014 3.889776 3.405554 2.157141 11 O 4.459707 3.602615 2.979827 3.442314 4.361327 12 S 4.759812 3.728568 2.649673 3.008501 4.243233 13 O 4.913530 4.199147 2.904159 2.423452 3.546080 14 C 4.286572 3.785604 2.495459 1.497543 2.527908 15 H 4.840949 4.601550 3.438304 2.189326 2.681190 16 H 4.866654 4.229480 2.894188 2.175923 3.251857 17 C 3.793375 2.525564 1.484452 2.480231 3.771757 18 H 4.495449 3.287101 2.166264 2.844951 4.184510 19 H 4.056825 2.669696 2.170381 3.427746 4.596989 6 7 8 9 10 6 C 0.000000 7 H 2.159306 0.000000 8 H 3.412323 2.482591 0.000000 9 H 2.158194 4.306800 4.985056 0.000000 10 H 1.088435 2.484532 4.307944 2.484635 0.000000 11 O 4.792629 5.206981 3.852788 5.059674 5.710202 12 S 4.975445 5.666660 4.068077 4.883474 5.987022 13 O 4.654887 5.952038 4.882440 3.856038 5.570984 14 C 3.800000 5.374319 4.654929 2.751634 4.678431 15 H 4.060830 5.907456 5.554135 2.454112 4.750223 16 H 4.477633 5.945321 5.000748 3.465754 5.372831 17 C 4.280780 4.674048 2.756568 4.640096 5.368310 18 H 4.854189 5.406249 3.534333 4.938003 5.928981 19 H 4.843915 4.748039 2.441148 5.551872 5.913249 11 12 13 14 15 11 O 0.000000 12 S 1.457620 0.000000 13 O 2.643084 1.682975 0.000000 14 C 3.597108 2.735372 1.439655 0.000000 15 H 4.269816 3.569119 2.005141 1.108171 0.000000 16 H 4.303239 3.167784 2.056316 1.107694 1.806261 17 C 2.644689 1.849100 2.675310 2.811457 3.898518 18 H 3.575822 2.450728 2.891490 2.832694 3.928190 19 H 2.918281 2.453391 3.659761 3.909037 4.988228 16 17 18 19 16 H 0.000000 17 C 2.907360 0.000000 18 H 2.496639 1.102537 0.000000 19 H 3.978299 1.102488 1.766215 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8644576 0.8394079 0.6951614 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1283559894 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.chk" B after Tr= -0.000581 -0.000099 -0.000124 Rot= 1.000000 0.000198 -0.000075 0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.744742176004E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=5.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=7.39D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=5.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=7.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.80D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.29D-08 Max=1.39D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.40D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.80D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001066927 0.000182466 0.001164646 2 6 -0.000545556 -0.000075939 0.000103934 3 6 -0.000090236 -0.000424913 -0.000818187 4 6 0.000185643 -0.000543894 -0.001253684 5 6 -0.000191539 -0.000418563 -0.000562857 6 6 -0.000878152 0.000125574 0.000878588 7 1 -0.000114158 0.000062013 0.000194513 8 1 -0.000051019 -0.000001461 0.000022472 9 1 -0.000003062 -0.000050722 -0.000079791 10 1 -0.000090965 0.000036035 0.000159635 11 8 0.000493122 0.001948421 -0.000795431 12 16 0.001337442 -0.000208531 0.001399417 13 8 0.001462190 0.000249186 0.001748019 14 6 0.000002791 -0.000209211 -0.001288431 15 1 0.000045466 -0.000135299 -0.000190205 16 1 -0.000143095 0.000071099 -0.000191591 17 6 -0.000250870 -0.000495819 -0.000422563 18 1 -0.000070058 -0.000063635 -0.000016726 19 1 -0.000031016 -0.000046807 -0.000051758 ------------------------------------------------------------------- Cartesian Forces: Max 0.001948421 RMS 0.000646654 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 = 0.013640186 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 7.43206 # 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 -2.676337 -1.122610 -0.110854 2 6 0 -1.490461 -1.404062 0.570667 3 6 0 -0.515588 -0.406804 0.712510 4 6 0 -0.742237 0.875899 0.170829 5 6 0 -1.947479 1.158462 -0.481074 6 6 0 -2.909931 0.156980 -0.627983 7 1 0 -3.421054 -1.906078 -0.246745 8 1 0 -1.312955 -2.401773 0.967094 9 1 0 -2.126002 2.149715 -0.895227 10 1 0 -3.837226 0.368007 -1.157389 11 8 0 1.675938 -1.165800 -1.155796 12 16 0 2.022893 -0.289394 -0.043839 13 8 0 1.601714 1.322035 -0.280889 14 6 0 0.371793 1.875758 0.221348 15 1 0 0.206072 2.753089 -0.435314 16 1 0 0.575787 2.225604 1.252605 17 6 0 0.818488 -0.687181 1.300251 18 1 0 1.034098 -0.066942 2.186153 19 1 0 0.942577 -1.736219 1.616040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396420 0.000000 3 C 2.420566 1.401792 0.000000 4 C 2.795375 2.432680 1.410715 0.000000 5 C 2.423135 2.807410 2.434135 1.399081 0.000000 6 C 1.399764 2.426626 2.801367 2.419472 1.396733 7 H 1.089447 2.155777 3.407305 3.884563 3.408480 8 H 2.158017 1.088159 2.163448 3.420949 3.895520 9 H 3.409724 3.896420 3.422579 2.161918 1.089026 10 H 2.159824 3.410823 3.889747 3.406035 2.157166 11 O 4.476166 3.614350 2.978158 3.431624 4.357361 12 S 4.772996 3.736811 2.651364 3.008310 4.248683 13 O 4.930204 4.209311 2.908383 2.428413 3.558595 14 C 4.288550 3.787774 2.497754 1.497776 2.527238 15 H 4.840929 4.601318 3.438491 2.188731 2.680058 16 H 4.862701 4.231890 2.900409 2.174656 3.242115 17 C 3.794024 2.525363 1.484523 2.480862 3.772279 18 H 4.489766 3.281932 2.165331 2.847077 4.183959 19 H 4.056503 2.668859 2.170243 3.427885 4.596682 6 7 8 9 10 6 C 0.000000 7 H 2.159352 0.000000 8 H 3.412011 2.482579 0.000000 9 H 2.157998 4.306640 4.984509 0.000000 10 H 1.088429 2.484741 4.307790 2.484250 0.000000 11 O 4.801930 5.230077 3.868820 5.051266 5.722547 12 S 4.987306 5.682552 4.075783 4.887478 6.001096 13 O 4.672555 5.970769 4.890757 3.867601 5.591108 14 C 3.800694 5.376531 4.657444 2.749686 4.678682 15 H 4.060342 5.907575 5.553989 2.452376 4.749554 16 H 4.468338 5.940841 5.006144 3.452334 5.360356 17 C 4.281566 4.674679 2.755698 4.640919 5.369273 18 H 4.850244 5.399055 3.527917 4.939100 5.924378 19 H 4.843724 4.747641 2.439573 5.551858 5.913222 11 12 13 14 15 11 O 0.000000 12 S 1.457709 0.000000 13 O 2.638237 1.682345 0.000000 14 C 3.584466 2.735751 1.439290 0.000000 15 H 4.247034 3.565220 2.004889 1.108322 0.000000 16 H 4.302598 3.178064 2.054401 1.107925 1.806655 17 C 2.645082 1.848080 2.674022 2.816421 3.901628 18 H 3.576041 2.449502 2.887514 2.841336 3.938311 19 H 2.923401 2.452669 3.658650 3.913737 4.990429 16 17 18 19 16 H 0.000000 17 C 2.923267 0.000000 18 H 2.517405 1.102727 0.000000 19 H 3.995330 1.102543 1.766321 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8715990 0.8362409 0.6929645 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0459611418 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.chk" B after Tr= -0.000580 -0.000102 -0.000139 Rot= 1.000000 0.000207 -0.000074 0.000034 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748123694590E-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=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 -0.000971889 0.000188998 0.001086739 2 6 -0.000530007 -0.000033553 0.000165141 3 6 -0.000103313 -0.000375788 -0.000718114 4 6 0.000150271 -0.000486490 -0.001113330 5 6 -0.000177778 -0.000384160 -0.000528884 6 6 -0.000767198 0.000116575 0.000758956 7 1 -0.000101004 0.000061716 0.000180455 8 1 -0.000051015 0.000003704 0.000030917 9 1 -0.000002576 -0.000047900 -0.000075273 10 1 -0.000077436 0.000032021 0.000136017 11 8 0.000606458 0.001693781 -0.000738201 12 16 0.001181338 -0.000169268 0.001132815 13 8 0.001252930 0.000239061 0.001705597 14 6 -0.000009440 -0.000180902 -0.001160998 15 1 0.000046299 -0.000133257 -0.000168696 16 1 -0.000133425 0.000063531 -0.000188573 17 6 -0.000225232 -0.000479560 -0.000431311 18 1 -0.000058854 -0.000062955 -0.000018416 19 1 -0.000028129 -0.000045554 -0.000054840 ------------------------------------------------------------------- Cartesian Forces: Max 0.001705597 RMS 0.000582639 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 = 0.015787695 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 7.69774 # 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 -2.685847 -1.120625 -0.100276 2 6 0 -1.495670 -1.404461 0.572709 3 6 0 -0.516440 -0.410190 0.705728 4 6 0 -0.740835 0.871182 0.160175 5 6 0 -1.948866 1.155143 -0.486224 6 6 0 -2.917491 0.157847 -0.620869 7 1 0 -3.435375 -1.901100 -0.226448 8 1 0 -1.319230 -2.401504 0.971301 9 1 0 -2.125888 2.145099 -0.904185 10 1 0 -3.848179 0.371344 -1.143271 11 8 0 1.680763 -1.153988 -1.161539 12 16 0 2.027188 -0.289844 -0.039776 13 8 0 1.611290 1.323416 -0.268539 14 6 0 0.370941 1.873893 0.210123 15 1 0 0.208588 2.743045 -0.458391 16 1 0 0.560793 2.236253 1.240002 17 6 0 0.816325 -0.692037 1.295878 18 1 0 1.027725 -0.074090 2.184639 19 1 0 0.939212 -1.741934 1.609470 --------------------------------------------------------------------- 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 2.796105 2.432800 1.410637 0.000000 5 C 2.423059 2.806830 2.433692 1.399215 0.000000 6 C 1.399702 2.426315 2.801351 2.420064 1.396769 7 H 1.089428 2.155865 3.407630 3.885302 3.408491 8 H 2.157909 1.088164 2.163407 3.420956 3.894939 9 H 3.409513 3.895866 3.422228 2.161967 1.089056 10 H 2.159821 3.410626 3.889740 3.406523 2.157184 11 O 4.493848 3.627682 2.977856 3.422335 4.354577 12 S 4.786079 3.745402 2.653357 3.008307 4.253975 13 O 4.946416 4.219267 2.912357 2.433270 3.570772 14 C 4.290388 3.789896 2.500021 1.497988 2.526461 15 H 4.840862 4.601029 3.438565 2.188127 2.678958 16 H 4.858563 4.234279 2.906809 2.173402 3.232188 17 C 3.794489 2.525044 1.484580 2.481577 3.772829 18 H 4.484048 3.276542 2.164390 2.849526 4.183851 19 H 4.055897 2.667848 2.170072 3.428030 4.596300 6 7 8 9 10 6 C 0.000000 7 H 2.159405 0.000000 8 H 3.411703 2.482555 0.000000 9 H 2.157795 4.306484 4.983949 0.000000 10 H 1.088424 2.484949 4.307631 2.483880 0.000000 11 O 4.812190 5.254277 3.886548 5.043887 5.735518 12 S 4.998794 5.698296 4.084102 4.891236 6.014550 13 O 4.689621 5.988998 4.898997 3.878880 5.610473 14 C 3.801203 5.378587 4.659944 2.747615 4.678708 15 H 4.059806 5.907651 5.553794 2.450725 4.748831 16 H 4.458819 5.936119 5.011533 3.438619 5.347608 17 C 4.282243 4.675069 2.754673 4.641793 5.370087 18 H 4.846586 5.391712 3.520971 4.940740 5.920121 19 H 4.843318 4.746887 2.437796 5.551786 5.912921 11 12 13 14 15 11 O 0.000000 12 S 1.457775 0.000000 13 O 2.634351 1.681639 0.000000 14 C 3.572836 2.736304 1.438961 0.000000 15 H 4.224758 3.561033 2.004735 1.108465 0.000000 16 H 4.302960 3.188935 2.052440 1.108151 1.807049 17 C 2.645666 1.847138 2.672343 2.821564 3.904689 18 H 3.576247 2.448161 2.882993 2.850388 3.948777 19 H 2.928151 2.451993 3.657181 3.918585 4.992484 16 17 18 19 16 H 0.000000 17 C 2.939949 0.000000 18 H 2.539300 1.102925 0.000000 19 H 4.013188 1.102599 1.766453 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8784863 0.8330310 0.6907395 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9564481376 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.chk" B after Tr= -0.000576 -0.000109 -0.000155 Rot= 1.000000 0.000213 -0.000073 0.000036 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.751191095521E-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 -0.000882393 0.000193816 0.001006922 2 6 -0.000508851 -0.000000842 0.000208786 3 6 -0.000111560 -0.000336350 -0.000627488 4 6 0.000123282 -0.000437454 -0.000983400 5 6 -0.000160764 -0.000352099 -0.000492562 6 6 -0.000666733 0.000109672 0.000653173 7 1 -0.000088874 0.000061330 0.000166315 8 1 -0.000050204 0.000007804 0.000036600 9 1 -0.000001634 -0.000045152 -0.000070372 10 1 -0.000065662 0.000028776 0.000115240 11 8 0.000674936 0.001482085 -0.000677702 12 16 0.001046186 -0.000128919 0.000924907 13 8 0.001057839 0.000224868 0.001624248 14 6 -0.000014229 -0.000159327 -0.001045973 15 1 0.000046596 -0.000130594 -0.000148156 16 1 -0.000122412 0.000055479 -0.000184823 17 6 -0.000200733 -0.000465671 -0.000429439 18 1 -0.000049557 -0.000063079 -0.000018958 19 1 -0.000025233 -0.000044343 -0.000057317 ------------------------------------------------------------------- Cartesian Forces: Max 0.001624248 RMS 0.000525205 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 = 0.018063621 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 7.96344 # 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 -2.695359 -1.118406 -0.089487 2 6 0 -1.501190 -1.404590 0.575348 3 6 0 -0.517428 -0.413514 0.699208 4 6 0 -0.739578 0.866495 0.149791 5 6 0 -1.950196 1.151813 -0.491492 6 6 0 -2.924778 0.158757 -0.614128 7 1 0 -3.449660 -1.895774 -0.205859 8 1 0 -1.326050 -2.400823 0.976550 9 1 0 -2.125617 2.140407 -0.913417 10 1 0 -3.858509 0.374612 -1.130083 11 8 0 1.686519 -1.142553 -1.167351 12 16 0 2.031393 -0.290189 -0.036070 13 8 0 1.620351 1.324794 -0.255709 14 6 0 0.369936 1.872034 0.198959 15 1 0 0.211232 2.732654 -0.481588 16 1 0 0.545597 2.247168 1.227019 17 6 0 0.814206 -0.697236 1.291131 18 1 0 1.021797 -0.082009 2.182920 19 1 0 0.935867 -1.748151 1.601983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396405 0.000000 3 C 2.421219 1.401914 0.000000 4 C 2.796813 2.432895 1.410543 0.000000 5 C 2.422968 2.806235 2.433277 1.399374 0.000000 6 C 1.399652 2.426008 2.801372 2.420654 1.396786 7 H 1.089409 2.155941 3.407965 3.886021 3.408484 8 H 2.157786 1.088172 2.163374 3.420942 3.894346 9 H 3.409300 3.895297 3.421891 2.162029 1.089087 10 H 2.159828 3.410426 3.889765 3.407016 2.157198 11 O 4.512563 3.642409 2.978745 3.414246 4.352768 12 S 4.799060 3.754312 2.655622 3.008445 4.259088 13 O 4.962077 4.228973 2.916106 2.437977 3.582502 14 C 4.292082 3.791971 2.502277 1.498181 2.525559 15 H 4.840731 4.600684 3.438545 2.187517 2.677858 16 H 4.854284 4.236668 2.913389 2.172177 3.222121 17 C 3.794804 2.524629 1.484628 2.482368 3.773412 18 H 4.478304 3.270929 2.163449 2.852317 4.184201 19 H 4.055053 2.666695 2.169868 3.428170 4.595845 6 7 8 9 10 6 C 0.000000 7 H 2.159463 0.000000 8 H 3.411399 2.482516 0.000000 9 H 2.157584 4.306330 4.983378 0.000000 10 H 1.088419 2.485155 4.307470 2.483524 0.000000 11 O 4.823227 5.279407 3.905781 5.037329 5.748958 12 S 5.009924 5.713901 4.092993 4.894718 6.027418 13 O 4.705986 6.006625 4.907134 3.889741 5.628969 14 C 3.801522 5.380480 4.662437 2.745394 4.678501 15 H 4.059196 5.907664 5.553556 2.449101 4.748021 16 H 4.449134 5.931204 5.016933 3.424653 5.334656 17 C 4.282842 4.675256 2.753519 4.642715 5.370791 18 H 4.843233 5.384230 3.513490 4.942939 5.916239 19 H 4.842730 4.745833 2.435860 5.551649 5.912390 11 12 13 14 15 11 O 0.000000 12 S 1.457826 0.000000 13 O 2.631211 1.680883 0.000000 14 C 3.562012 2.736949 1.438657 0.000000 15 H 4.202852 3.556551 2.004671 1.108602 0.000000 16 H 4.304058 3.200182 2.050451 1.108373 1.807439 17 C 2.646388 1.846264 2.670428 2.826900 3.907717 18 H 3.576441 2.446741 2.878241 2.859949 3.959665 19 H 2.932480 2.451336 3.655479 3.923582 4.994395 16 17 18 19 16 H 0.000000 17 C 2.957326 0.000000 18 H 2.562339 1.103126 0.000000 19 H 4.031809 1.102658 1.766608 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8851502 0.8297995 0.6885054 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8615920716 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.chk" B after Tr= -0.000569 -0.000117 -0.000170 Rot= 1.000000 0.000216 -0.000072 0.000038 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.753969368851E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.43D-03 Max=5.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.89D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.88D-05 Max=5.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.18D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.72D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.78D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.10D-08 Max=1.34D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.33D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.68D-09 Max=6.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000797426 0.000196041 0.000926072 2 6 -0.000482519 0.000023729 0.000236743 3 6 -0.000115839 -0.000303492 -0.000545850 4 6 0.000102444 -0.000394479 -0.000864086 5 6 -0.000143122 -0.000321997 -0.000454388 6 6 -0.000576599 0.000104091 0.000560808 7 1 -0.000077576 0.000060662 0.000152187 8 1 -0.000048570 0.000010977 0.000039868 9 1 -0.000000589 -0.000042461 -0.000065135 10 1 -0.000055445 0.000026068 0.000097267 11 8 0.000708462 0.001305401 -0.000616295 12 16 0.000926917 -0.000092768 0.000763054 13 8 0.000880020 0.000207730 0.001516981 14 6 -0.000013698 -0.000142580 -0.000941845 15 1 0.000046489 -0.000127397 -0.000128744 16 1 -0.000110693 0.000047261 -0.000180386 17 6 -0.000177934 -0.000450814 -0.000418583 18 1 -0.000041861 -0.000063246 -0.000018854 19 1 -0.000022461 -0.000042727 -0.000058813 ------------------------------------------------------------------- Cartesian Forces: Max 0.001516981 RMS 0.000472924 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 = 0.020496940 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 8.22916 # 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 -2.704851 -1.115955 -0.078539 2 6 0 -1.506977 -1.404479 0.578516 3 6 0 -0.518533 -0.416804 0.692948 4 6 0 -0.738440 0.861817 0.139693 5 6 0 -1.951450 1.148478 -0.496841 6 6 0 -2.931797 0.159726 -0.607739 7 1 0 -3.463880 -1.890099 -0.185070 8 1 0 -1.333353 -2.399777 0.982708 9 1 0 -2.125165 2.135649 -0.922863 10 1 0 -3.868248 0.377847 -1.117768 11 8 0 1.693076 -1.131392 -1.173205 12 16 0 2.035521 -0.290428 -0.032642 13 8 0 1.628864 1.326141 -0.242576 14 6 0 0.368822 1.870151 0.187829 15 1 0 0.214004 2.721907 -0.504870 16 1 0 0.530336 2.258280 1.213616 17 6 0 0.812133 -0.702787 1.286059 18 1 0 1.016260 -0.090741 2.181084 19 1 0 0.932558 -1.754884 1.593604 --------------------------------------------------------------------- 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 2.797496 2.432964 1.410433 0.000000 5 C 2.422859 2.805625 2.432891 1.399552 0.000000 6 C 1.399614 2.425705 2.801431 2.421240 1.396785 7 H 1.089391 2.156005 3.408311 3.886713 3.408459 8 H 2.157649 1.088180 2.163349 3.420906 3.893742 9 H 3.409084 3.894714 3.421568 2.162101 1.089119 10 H 2.159846 3.410229 3.889827 3.407512 2.157206 11 O 4.532140 3.658339 2.980667 3.407177 4.351763 12 S 4.811936 3.763498 2.658127 3.008691 4.264020 13 O 4.977131 4.238393 2.919653 2.442509 3.593725 14 C 4.293629 3.794003 2.504537 1.498360 2.524529 15 H 4.840523 4.600278 3.438442 2.186903 2.676740 16 H 4.849903 4.239079 2.920152 2.170992 3.211944 17 C 3.794998 2.524136 1.484668 2.483227 3.774030 18 H 4.472541 3.265097 2.162511 2.855453 4.185003 19 H 4.054015 2.665431 2.169632 3.428296 4.595321 6 7 8 9 10 6 C 0.000000 7 H 2.159524 0.000000 8 H 3.411099 2.482463 0.000000 9 H 2.157367 4.306175 4.982797 0.000000 10 H 1.088415 2.485360 4.307306 2.483182 0.000000 11 O 4.834892 5.305303 3.926326 5.031421 5.762742 12 S 5.020719 5.729362 4.102390 4.897923 6.039749 13 O 4.721599 6.023583 4.915132 3.900106 5.646544 14 C 3.801653 5.382206 4.664925 2.743009 4.678068 15 H 4.058500 5.907597 5.553274 2.447475 4.747109 16 H 4.439327 5.926139 5.022365 3.410464 5.321552 17 C 4.283388 4.675277 2.752256 4.643682 5.371417 18 H 4.840188 5.376619 3.505486 4.945691 5.912733 19 H 4.841991 4.744537 2.433811 5.551444 5.911668 11 12 13 14 15 11 O 0.000000 12 S 1.457866 0.000000 13 O 2.628624 1.680100 0.000000 14 C 3.551806 2.737625 1.438367 0.000000 15 H 4.181177 3.551772 2.004691 1.108733 0.000000 16 H 4.305665 3.211643 2.048448 1.108589 1.807819 17 C 2.647214 1.845452 2.668394 2.832427 3.910718 18 H 3.576630 2.445271 2.873493 2.870077 3.971014 19 H 2.936385 2.450681 3.653644 3.928725 4.996156 16 17 18 19 16 H 0.000000 17 C 2.975327 0.000000 18 H 2.586507 1.103330 0.000000 19 H 4.051130 1.102722 1.766780 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8916223 0.8265635 0.6862764 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7629047981 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.chk" B after Tr= -0.000560 -0.000127 -0.000186 Rot= 1.000000 0.000219 -0.000070 0.000041 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.756479106965E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.44D-03 Max=5.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.85D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.84D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.88D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.05D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.31D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.64D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000716502 0.000195335 0.000844892 2 6 -0.000451366 0.000041665 0.000251165 3 6 -0.000116904 -0.000275138 -0.000472767 4 6 0.000085872 -0.000355564 -0.000755435 5 6 -0.000126396 -0.000293390 -0.000414698 6 6 -0.000496434 0.000098929 0.000481017 7 1 -0.000066982 0.000059570 0.000138176 8 1 -0.000046156 0.000013345 0.000041095 9 1 0.000000306 -0.000039794 -0.000059610 10 1 -0.000046605 0.000023721 0.000081931 11 8 0.000714862 0.001155827 -0.000555159 12 16 0.000819930 -0.000063303 0.000636129 13 8 0.000720981 0.000189076 0.001395046 14 6 -0.000009547 -0.000128909 -0.000847446 15 1 0.000046116 -0.000123855 -0.000110527 16 1 -0.000098800 0.000039128 -0.000175491 17 6 -0.000157007 -0.000433145 -0.000400651 18 1 -0.000035479 -0.000063014 -0.000018453 19 1 -0.000019888 -0.000040485 -0.000059214 ------------------------------------------------------------------- Cartesian Forces: Max 0.001395046 RMS 0.000424822 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 = 0.023154882 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 8.49489 # 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 -2.714297 -1.113283 -0.067478 2 6 0 -1.512985 -1.404152 0.582140 3 6 0 -0.519739 -0.420078 0.686942 4 6 0 -0.737401 0.857142 0.129886 5 6 0 -1.952626 1.145142 -0.502231 6 6 0 -2.938559 0.160760 -0.601666 7 1 0 -3.478000 -1.884090 -0.164170 8 1 0 -1.341065 -2.398410 0.989635 9 1 0 -2.124539 2.130841 -0.932455 10 1 0 -3.877442 0.381075 -1.106244 11 8 0 1.700318 -1.120419 -1.179079 12 16 0 2.039580 -0.290564 -0.029423 13 8 0 1.636820 1.327436 -0.229269 14 6 0 0.367636 1.868222 0.176700 15 1 0 0.216913 2.710788 -0.528238 16 1 0 0.515104 2.269549 1.199748 17 6 0 0.810106 -0.708683 1.280713 18 1 0 1.011066 -0.100291 2.179189 19 1 0 0.929290 -1.762120 1.584378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396338 0.000000 3 C 2.421935 1.402115 0.000000 4 C 2.798150 2.433006 1.410311 0.000000 5 C 2.422733 2.805003 2.432531 1.399746 0.000000 6 C 1.399584 2.425409 2.801531 2.421820 1.396767 7 H 1.089373 2.156061 3.408670 3.887377 3.408415 8 H 2.157500 1.088190 2.163331 3.420848 3.893126 9 H 3.408862 3.894120 3.421259 2.162182 1.089151 10 H 2.159872 3.410034 3.889927 3.408007 2.157208 11 O 4.552420 3.675284 2.983481 3.400971 4.351423 12 S 4.824693 3.772904 2.660839 3.009025 4.268783 13 O 4.991543 4.247497 2.923011 2.446853 3.604422 14 C 4.295032 3.795991 2.506810 1.498526 2.523372 15 H 4.840228 4.599807 3.438261 2.186286 2.675598 16 H 4.845456 4.241541 2.927108 2.169854 3.201674 17 C 3.795094 2.523576 1.484704 2.484147 3.774684 18 H 4.466766 3.259058 2.161580 2.858926 4.186238 19 H 4.052820 2.664082 2.169367 3.428402 4.594731 6 7 8 9 10 6 C 0.000000 7 H 2.159586 0.000000 8 H 3.410804 2.482394 0.000000 9 H 2.157143 4.306017 4.982206 0.000000 10 H 1.088411 2.485564 4.307140 2.482852 0.000000 11 O 4.847062 5.331810 3.947986 5.026036 5.776781 12 S 5.031205 5.744664 4.112208 4.900873 6.051594 13 O 4.736444 6.039827 4.922952 3.909955 5.663194 14 C 3.801605 5.383767 4.667406 2.740461 4.677417 15 H 4.057713 5.907438 5.552940 2.445839 4.746093 16 H 4.429432 5.920968 5.027858 3.396063 5.308332 17 C 4.283897 4.675160 2.750899 4.644690 5.371987 18 H 4.837442 5.368890 3.496986 4.948969 5.909593 19 H 4.841128 4.743047 2.431686 5.551168 5.910787 11 12 13 14 15 11 O 0.000000 12 S 1.457898 0.000000 13 O 2.626436 1.679310 0.000000 14 C 3.542055 2.738292 1.438085 0.000000 15 H 4.159595 3.546695 2.004789 1.108860 0.000000 16 H 4.307602 3.223208 2.046439 1.108800 1.808188 17 C 2.648127 1.844691 2.666323 2.838144 3.913689 18 H 3.576826 2.443770 2.868909 2.880800 3.982838 19 H 2.939891 2.450015 3.651750 3.934006 4.997753 16 17 18 19 16 H 0.000000 17 C 2.993902 0.000000 18 H 2.611786 1.103533 0.000000 19 H 4.071099 1.102791 1.766965 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8979320 0.8233372 0.6840629 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6616422750 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.chk" B after Tr= -0.000549 -0.000137 -0.000202 Rot= 1.000000 0.000221 -0.000069 0.000043 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758737994167E-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=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 -0.000639167 0.000191369 0.000764281 2 6 -0.000416339 0.000054121 0.000254071 3 6 -0.000115205 -0.000249528 -0.000407821 4 6 0.000072440 -0.000319492 -0.000657051 5 6 -0.000111764 -0.000266024 -0.000373991 6 6 -0.000425518 0.000093924 0.000412617 7 1 -0.000057026 0.000057972 0.000124388 8 1 -0.000043052 0.000015005 0.000040641 9 1 0.000000902 -0.000037111 -0.000053853 10 1 -0.000038977 0.000021613 0.000068994 11 8 0.000700223 0.001026504 -0.000494876 12 16 0.000722763 -0.000041117 0.000535008 13 8 0.000580883 0.000170230 0.001267429 14 6 -0.000003035 -0.000116906 -0.000761879 15 1 0.000045614 -0.000120223 -0.000093480 16 1 -0.000087125 0.000031245 -0.000170473 17 6 -0.000137909 -0.000411872 -0.000377470 18 1 -0.000030160 -0.000062153 -0.000017984 19 1 -0.000017546 -0.000037558 -0.000058550 ------------------------------------------------------------------- Cartesian Forces: Max 0.001267429 RMS 0.000380248 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 = 0.026159035 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 8.76062 # 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 -2.723670 -1.110405 -0.056352 2 6 0 -1.519162 -1.403637 0.586141 3 6 0 -0.521029 -0.423343 0.681172 4 6 0 -0.736447 0.852465 0.120362 5 6 0 -1.953733 1.141814 -0.507619 6 6 0 -2.945086 0.161867 -0.595864 7 1 0 -3.491977 -1.877771 -0.143243 8 1 0 -1.349097 -2.396764 0.997188 9 1 0 -2.123765 2.126001 -0.942115 10 1 0 -3.886150 0.384317 -1.095410 11 8 0 1.708136 -1.109568 -1.184950 12 16 0 2.043575 -0.290613 -0.026358 13 8 0 1.644231 1.328662 -0.215870 14 6 0 0.366405 1.866234 0.165526 15 1 0 0.219975 2.699265 -0.551737 16 1 0 0.499961 2.280978 1.185354 17 6 0 0.808125 -0.714904 1.275132 18 1 0 1.006172 -0.110629 2.177274 19 1 0 0.926062 -1.769827 1.574369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396289 0.000000 3 C 2.422318 1.402240 0.000000 4 C 2.798776 2.433021 1.410177 0.000000 5 C 2.422589 2.804370 2.432198 1.399954 0.000000 6 C 1.399562 2.425119 2.801669 2.422394 1.396734 7 H 1.089355 2.156109 3.409040 3.888010 3.408351 8 H 2.157341 1.088201 2.163320 3.420768 3.892502 9 H 3.408634 3.893515 3.420962 2.162268 1.089183 10 H 2.159906 3.409843 3.890064 3.408503 2.157205 11 O 4.573253 3.693060 2.987054 3.395497 4.351642 12 S 4.837312 3.782469 2.663721 3.009431 4.273399 13 O 5.005303 4.256258 2.926184 2.451008 3.614606 14 C 4.296298 3.797939 2.509102 1.498683 2.522092 15 H 4.839839 4.599258 3.437999 2.185665 2.674436 16 H 4.840983 4.244090 2.934275 2.168769 3.191311 17 C 3.795108 2.522959 1.484737 2.485123 3.775376 18 H 4.460982 3.252827 2.160660 2.862718 4.187876 19 H 4.051498 2.662669 2.169076 3.428482 4.594078 6 7 8 9 10 6 C 0.000000 7 H 2.159648 0.000000 8 H 3.410512 2.482312 0.000000 9 H 2.156914 4.305855 4.981607 0.000000 10 H 1.088407 2.485767 4.306973 2.482531 0.000000 11 O 4.859635 5.358774 3.970550 5.021090 5.791006 12 S 5.041410 5.759780 4.122347 4.903606 6.063006 13 O 4.750541 6.055338 4.930549 3.919308 5.678951 14 C 3.801389 5.385167 4.669878 2.737753 4.676565 15 H 4.056840 5.907175 5.552537 2.444206 4.744979 16 H 4.419471 5.915736 5.033457 3.381432 5.295014 17 C 4.284384 4.674925 2.749456 4.645740 5.372519 18 H 4.834976 5.361057 3.488023 4.952737 5.906796 19 H 4.840159 4.741404 2.429513 5.550821 5.909775 11 12 13 14 15 11 O 0.000000 12 S 1.457924 0.000000 13 O 2.624531 1.678523 0.000000 14 C 3.532624 2.738925 1.437806 0.000000 15 H 4.137970 3.541315 2.004960 1.108985 0.000000 16 H 4.309737 3.234821 2.044429 1.109008 1.808547 17 C 2.649110 1.843973 2.664267 2.844049 3.916621 18 H 3.577036 2.442252 2.864580 2.892131 3.995136 19 H 2.943030 2.449334 3.649843 3.939416 4.999167 16 17 18 19 16 H 0.000000 17 C 3.013027 0.000000 18 H 2.638170 1.103735 0.000000 19 H 4.091689 1.102867 1.767159 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9041055 0.8201332 0.6818717 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5588490319 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.chk" B after Tr= -0.000538 -0.000148 -0.000219 Rot= 1.000000 0.000222 -0.000068 0.000046 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760761810001E-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=8.41D-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 -0.000565335 0.000184218 0.000684999 2 6 -0.000378306 0.000062086 0.000247493 3 6 -0.000111190 -0.000225697 -0.000350480 4 6 0.000061313 -0.000285369 -0.000568441 5 6 -0.000099579 -0.000239695 -0.000332770 6 6 -0.000363078 0.000088819 0.000354349 7 1 -0.000047688 0.000055829 0.000110938 8 1 -0.000039382 0.000016034 0.000038847 9 1 0.000001142 -0.000034380 -0.000047944 10 1 -0.000032405 0.000019671 0.000058188 11 8 0.000669322 0.000912085 -0.000435858 12 16 0.000633778 -0.000025707 0.000452692 13 8 0.000458824 0.000152285 0.001140725 14 6 0.000005016 -0.000105561 -0.000684421 15 1 0.000045119 -0.000116796 -0.000077483 16 1 -0.000075925 0.000023670 -0.000165726 17 6 -0.000120492 -0.000386922 -0.000350610 18 1 -0.000025703 -0.000060577 -0.000017573 19 1 -0.000015430 -0.000033994 -0.000056924 ------------------------------------------------------------------- Cartesian Forces: Max 0.001140725 RMS 0.000338773 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 = 0.029688938 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 9.02637 # 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 -2.732940 -1.107346 -0.045207 2 6 0 -1.525450 -1.402958 0.590440 3 6 0 -0.522384 -0.426601 0.675618 4 6 0 -0.735568 0.847792 0.111112 5 6 0 -1.954793 1.138508 -0.512957 6 6 0 -2.951401 0.163048 -0.590283 7 1 0 -3.505763 -1.871182 -0.122377 8 1 0 -1.357352 -2.394880 1.005220 9 1 0 -2.122891 2.121153 -0.951757 10 1 0 -3.894434 0.387586 -1.085152 11 8 0 1.716428 -1.098795 -1.190795 12 16 0 2.047509 -0.290588 -0.023404 13 8 0 1.651123 1.329806 -0.202420 14 6 0 0.365154 1.864182 0.154251 15 1 0 0.223214 2.687292 -0.575452 16 1 0 0.484938 2.292604 1.170350 17 6 0 0.806187 -0.721421 1.269353 18 1 0 1.001537 -0.121707 2.175364 19 1 0 0.922871 -1.777959 1.563647 --------------------------------------------------------------------- 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 2.799374 2.433011 1.410032 0.000000 5 C 2.422429 2.803725 2.431887 1.400174 0.000000 6 C 1.399547 2.424833 2.801841 2.422962 1.396686 7 H 1.089338 2.156150 3.409423 3.888614 3.408269 8 H 2.157170 1.088213 2.163315 3.420667 3.891867 9 H 3.408400 3.892899 3.420675 2.162360 1.089216 10 H 2.159948 3.409654 3.890236 3.408998 2.157197 11 O 4.594488 3.711480 2.991257 3.390641 4.352339 12 S 4.849769 3.792124 2.666736 3.009904 4.277896 13 O 5.018409 4.264650 2.929171 2.454981 3.624314 14 C 4.297435 3.799848 2.511420 1.498832 2.520699 15 H 4.839348 4.598617 3.437648 2.185039 2.673266 16 H 4.836525 4.246779 2.941689 2.167741 3.180840 17 C 3.795053 2.522290 1.484770 2.486154 3.776106 18 H 4.455193 3.246421 2.159754 2.866811 4.189881 19 H 4.050073 2.661209 2.168762 3.428534 4.593367 6 7 8 9 10 6 C 0.000000 7 H 2.159709 0.000000 8 H 3.410222 2.482218 0.000000 9 H 2.156680 4.305687 4.980999 0.000000 10 H 1.088404 2.485968 4.306804 2.482219 0.000000 11 O 4.872524 5.386035 3.993799 5.016529 5.805365 12 S 5.051360 5.774678 4.132697 4.906176 6.074036 13 O 4.763926 6.070107 4.937873 3.928220 5.693873 14 C 3.801016 5.386415 4.672342 2.734895 4.675526 15 H 4.055886 5.906796 5.552043 2.442606 4.743782 16 H 4.409452 5.910495 5.039227 3.366526 5.281598 17 C 4.284857 4.674588 2.747932 4.646832 5.373028 18 H 4.832765 5.353133 3.478636 4.956950 5.904311 19 H 4.839102 4.739638 2.427313 5.550404 5.908650 11 12 13 14 15 11 O 0.000000 12 S 1.457948 0.000000 13 O 2.622833 1.677750 0.000000 14 C 3.523396 2.739509 1.437528 0.000000 15 H 4.116163 3.535616 2.005205 1.109110 0.000000 16 H 4.311979 3.246468 2.042416 1.109212 1.808895 17 C 2.650146 1.843290 2.662248 2.850141 3.919501 18 H 3.577261 2.440729 2.860544 2.904073 4.007899 19 H 2.945835 2.448635 3.647951 3.944950 5.000373 16 17 18 19 16 H 0.000000 17 C 3.032713 0.000000 18 H 2.665676 1.103936 0.000000 19 H 4.112900 1.102949 1.767358 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9101650 0.8169635 0.6797076 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4554191525 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.chk" B after Tr= -0.000527 -0.000158 -0.000237 Rot= 1.000000 0.000223 -0.000067 0.000048 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762565123242E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-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 -0.000495067 0.000174115 0.000607820 2 6 -0.000338298 0.000066342 0.000233379 3 6 -0.000105243 -0.000203080 -0.000300125 4 6 0.000051996 -0.000252707 -0.000488961 5 6 -0.000089788 -0.000214321 -0.000291617 6 6 -0.000308257 0.000083564 0.000304903 7 1 -0.000038982 0.000053146 0.000097937 8 1 -0.000035292 0.000016492 0.000036029 9 1 0.000001038 -0.000031579 -0.000041986 10 1 -0.000026741 0.000017857 0.000049231 11 8 0.000626018 0.000808834 -0.000378570 12 16 0.000551933 -0.000016033 0.000384129 13 8 0.000353186 0.000136031 0.001019330 14 6 0.000014138 -0.000094238 -0.000614433 15 1 0.000044761 -0.000113878 -0.000062328 16 1 -0.000065337 0.000016364 -0.000161654 17 6 -0.000104597 -0.000358710 -0.000321336 18 1 -0.000021945 -0.000058295 -0.000017277 19 1 -0.000013522 -0.000029904 -0.000054471 ------------------------------------------------------------------- Cartesian Forces: Max 0.001019330 RMS 0.000300133 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 = 0.034017145 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 9.29212 # 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 -2.742074 -1.104131 -0.034090 2 6 0 -1.531790 -1.402139 0.594952 3 6 0 -0.523785 -0.429845 0.670253 4 6 0 -0.734757 0.843130 0.102119 5 6 0 -1.955830 1.135239 -0.518195 6 6 0 -2.957529 0.164304 -0.584868 7 1 0 -3.519304 -1.864372 -0.101658 8 1 0 -1.365727 -2.392800 1.013580 9 1 0 -2.121973 2.116325 -0.961284 10 1 0 -3.902359 0.390894 -1.075348 11 8 0 1.725090 -1.088071 -1.196587 12 16 0 2.051380 -0.290508 -0.020529 13 8 0 1.657529 1.330861 -0.188923 14 6 0 0.363903 1.862064 0.142805 15 1 0 0.226665 2.674801 -0.599505 16 1 0 0.470041 2.304501 1.154626 17 6 0 0.804293 -0.728200 1.263408 18 1 0 0.997131 -0.133462 2.173471 19 1 0 0.919712 -1.786461 1.552289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396169 0.000000 3 C 2.423132 1.402534 0.000000 4 C 2.799947 2.432978 1.409877 0.000000 5 C 2.422254 2.803068 2.431594 1.400406 0.000000 6 C 1.399538 2.424551 2.802044 2.423524 1.396624 7 H 1.089319 2.156185 3.409817 3.889189 3.408169 8 H 2.156991 1.088226 2.163315 3.420545 3.891223 9 H 3.408160 3.892271 3.420395 2.162457 1.089249 10 H 2.159996 3.409467 3.890437 3.409494 2.157184 11 O 4.615974 3.730351 2.995962 3.386299 4.353446 12 S 4.862034 3.801796 2.669844 3.010438 4.282308 13 O 5.030872 4.272646 2.931962 2.458784 3.633601 14 C 4.298453 3.801724 2.513769 1.498978 2.519198 15 H 4.838743 4.597861 3.437192 2.184405 2.672106 16 H 4.832132 4.249675 2.949399 2.166775 3.170230 17 C 3.794937 2.521569 1.484803 2.487237 3.776877 18 H 4.449402 3.239862 2.158863 2.871179 4.192213 19 H 4.048561 2.659711 2.168427 3.428558 4.592600 6 7 8 9 10 6 C 0.000000 7 H 2.159771 0.000000 8 H 3.409934 2.482113 0.000000 9 H 2.156439 4.305513 4.980382 0.000000 10 H 1.088402 2.486168 4.306632 2.481914 0.000000 11 O 4.885648 5.413425 4.017500 5.012326 5.819813 12 S 5.061077 5.789313 4.143143 4.908640 6.084732 13 O 4.776650 6.084137 4.944870 3.936767 5.708034 14 C 3.800500 5.387521 4.674798 2.731893 4.674316 15 H 4.054861 5.906287 5.551426 2.441082 4.742520 16 H 4.399377 5.905304 5.045252 3.351272 5.268069 17 C 4.285323 4.674161 2.746324 4.647969 5.373521 18 H 4.830780 5.345133 3.468869 4.961557 5.902099 19 H 4.837966 4.737771 2.425095 5.549922 5.907429 11 12 13 14 15 11 O 0.000000 12 S 1.457973 0.000000 13 O 2.621294 1.676995 0.000000 14 C 3.514270 2.740041 1.437250 0.000000 15 H 4.094019 3.529569 2.005524 1.109234 0.000000 16 H 4.314266 3.258173 2.040398 1.109413 1.809234 17 C 2.651216 1.842633 2.660265 2.856425 3.922310 18 H 3.577498 2.439209 2.856794 2.916626 4.021114 19 H 2.948338 2.447918 3.646078 3.950608 5.001339 16 17 18 19 16 H 0.000000 17 C 3.053004 0.000000 18 H 2.694352 1.104135 0.000000 19 H 4.134768 1.103036 1.767559 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9161293 0.8138401 0.6775744 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3521613310 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.chk" B after Tr= -0.000515 -0.000167 -0.000256 Rot= 1.000000 0.000224 -0.000066 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.764161834372E-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=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 -0.000428572 0.000161447 0.000533505 2 6 -0.000297412 0.000067546 0.000213622 3 6 -0.000097751 -0.000181424 -0.000256061 4 6 0.000044204 -0.000221282 -0.000417915 5 6 -0.000082032 -0.000189926 -0.000251184 6 6 -0.000260196 0.000078207 0.000262977 7 1 -0.000030949 0.000049957 0.000085496 8 1 -0.000030947 0.000016434 0.000032487 9 1 0.000000650 -0.000028701 -0.000036094 10 1 -0.000021849 0.000016154 0.000041849 11 8 0.000573584 0.000714452 -0.000323627 12 16 0.000476612 -0.000010907 0.000325881 13 8 0.000261947 0.000122012 0.000905806 14 6 0.000024110 -0.000082618 -0.000551285 15 1 0.000044652 -0.000111774 -0.000047720 16 1 -0.000055398 0.000009186 -0.000158647 17 6 -0.000090093 -0.000327945 -0.000290655 18 1 -0.000018763 -0.000055379 -0.000017098 19 1 -0.000011796 -0.000025440 -0.000051338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905806 RMS 0.000264193 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 = 0.039473890 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 9.55787 # 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 -2.751036 -1.100794 -0.023048 2 6 0 -1.538121 -1.401205 0.599592 3 6 0 -0.525209 -0.433067 0.665052 4 6 0 -0.734007 0.838494 0.093367 5 6 0 -1.956875 1.132024 -0.523278 6 6 0 -2.963493 0.165636 -0.579563 7 1 0 -3.532538 -1.857399 -0.081178 8 1 0 -1.374117 -2.390568 1.022120 9 1 0 -2.121078 2.111554 -0.970593 10 1 0 -3.909987 0.394251 -1.065872 11 8 0 1.734016 -1.077378 -1.202300 12 16 0 2.055186 -0.290390 -0.017707 13 8 0 1.663489 1.331822 -0.175355 14 6 0 0.362671 1.859884 0.131104 15 1 0 0.230373 2.661699 -0.624057 16 1 0 0.455263 2.316772 1.138041 17 6 0 0.802444 -0.735204 1.257330 18 1 0 0.992923 -0.145819 2.171600 19 1 0 0.916580 -1.795274 1.540377 --------------------------------------------------------------------- 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 2.800500 2.432923 1.409712 0.000000 5 C 2.422065 2.802399 2.431317 1.400649 0.000000 6 C 1.399533 2.424270 2.802274 2.424083 1.396550 7 H 1.089301 2.156215 3.410222 3.889741 3.408052 8 H 2.156803 1.088240 2.163320 3.420404 3.890568 9 H 3.407913 3.891632 3.420121 2.162559 1.089281 10 H 2.160049 3.409279 3.890665 3.409991 2.157166 11 O 4.637551 3.749475 3.001040 3.382374 4.354905 12 S 4.874070 3.811408 2.673006 3.011032 4.286665 13 O 5.042703 4.280220 2.934538 2.462431 3.642527 14 C 4.299366 3.803576 2.516158 1.499121 2.517596 15 H 4.838013 4.596964 3.436609 2.183758 2.670976 16 H 4.827860 4.252865 2.957474 2.165874 3.159433 17 C 3.794765 2.520798 1.484838 2.488376 3.777690 18 H 4.443612 3.233170 2.157991 2.875798 4.194825 19 H 4.046975 2.658180 2.168077 3.428557 4.591784 6 7 8 9 10 6 C 0.000000 7 H 2.159832 0.000000 8 H 3.409646 2.481999 0.000000 9 H 2.156192 4.305331 4.979755 0.000000 10 H 1.088399 2.486367 4.306457 2.481613 0.000000 11 O 4.898926 5.440767 4.041411 5.008465 5.834302 12 S 5.070580 5.803638 4.153566 4.911060 6.095136 13 O 4.788771 6.097434 4.951483 3.945038 5.721511 14 C 3.799854 5.388498 4.677252 2.728751 4.672948 15 H 4.053774 5.905630 5.550648 2.439686 4.741213 16 H 4.389241 5.900234 5.051645 3.335563 5.254401 17 C 4.285787 4.673649 2.744626 4.649156 5.374006 18 H 4.828989 5.337071 3.458769 4.966499 5.900122 19 H 4.836763 4.735816 2.422861 5.549382 5.906124 11 12 13 14 15 11 O 0.000000 12 S 1.457999 0.000000 13 O 2.619893 1.676262 0.000000 14 C 3.505148 2.740517 1.436973 0.000000 15 H 4.071364 3.523129 2.005923 1.109360 0.000000 16 H 4.316556 3.269985 2.038368 1.109613 1.809568 17 C 2.652299 1.841994 2.658304 2.862912 3.925026 18 H 3.577740 2.437698 2.853293 2.929793 4.034766 19 H 2.950569 2.447187 3.644220 3.956392 5.002025 16 17 18 19 16 H 0.000000 17 C 3.073974 0.000000 18 H 2.724275 1.104332 0.000000 19 H 4.157355 1.103128 1.767759 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9220138 0.8107755 0.6754756 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2498605811 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.chk" B after Tr= -0.000502 -0.000175 -0.000278 Rot= 1.000000 0.000226 -0.000066 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765565657310E-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 -0.000366216 0.000146768 0.000462798 2 6 -0.000256742 0.000066292 0.000190085 3 6 -0.000089127 -0.000160733 -0.000217564 4 6 0.000037752 -0.000191017 -0.000354650 5 6 -0.000075740 -0.000166603 -0.000212156 6 6 -0.000218112 0.000072780 0.000227335 7 1 -0.000023651 0.000046322 0.000073731 8 1 -0.000026516 0.000015921 0.000028501 9 1 0.000000066 -0.000025761 -0.000030395 10 1 -0.000017606 0.000014556 0.000035773 11 8 0.000514960 0.000627776 -0.000271736 12 16 0.000407490 -0.000009166 0.000275667 13 8 0.000182934 0.000110567 0.000801368 14 6 0.000034868 -0.000070613 -0.000494313 15 1 0.000044891 -0.000110768 -0.000033294 16 1 -0.000046075 0.000001919 -0.000157060 17 6 -0.000076891 -0.000295525 -0.000259398 18 1 -0.000016059 -0.000051942 -0.000017012 19 1 -0.000010227 -0.000020774 -0.000047680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000801368 RMS 0.000230936 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 = 0.000000060 at pt 43 Maximum DWI gradient std dev = 0.046640370 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 9.82363 # 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 -2.759785 -1.097372 -0.012133 2 6 0 -1.544379 -1.400184 0.604276 3 6 0 -0.526635 -0.436255 0.659990 4 6 0 -0.733310 0.833897 0.084843 5 6 0 -1.957955 1.128886 -0.528147 6 6 0 -2.969313 0.167045 -0.574312 7 1 0 -3.545402 -1.850332 -0.061035 8 1 0 -1.382413 -2.388233 1.030687 9 1 0 -2.120271 2.106880 -0.979572 10 1 0 -3.917374 0.397666 -1.056601 11 8 0 1.743095 -1.066703 -1.207910 12 16 0 2.058923 -0.290254 -0.014918 13 8 0 1.669038 1.332687 -0.161673 14 6 0 0.361480 1.857644 0.119056 15 1 0 0.234395 2.647869 -0.649291 16 1 0 0.440590 2.329543 1.120423 17 6 0 0.800642 -0.742390 1.251150 18 1 0 0.988890 -0.158694 2.169756 19 1 0 0.913471 -1.804334 1.528001 --------------------------------------------------------------------- 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 2.801036 2.432851 1.409537 0.000000 5 C 2.421864 2.801718 2.431051 1.400903 0.000000 6 C 1.399535 2.423988 2.802525 2.424641 1.396465 7 H 1.089281 2.156239 3.410637 3.890273 3.407920 8 H 2.156606 1.088255 2.163329 3.420245 3.889902 9 H 3.407660 3.890980 3.419849 2.162666 1.089313 10 H 2.160107 3.409089 3.890915 3.410492 2.157143 11 O 4.659050 3.768648 3.006357 3.378768 4.356656 12 S 4.885836 3.820880 2.676177 3.011683 4.290999 13 O 5.053911 4.287343 2.936880 2.465936 3.651153 14 C 4.300189 3.805415 2.518596 1.499264 2.515897 15 H 4.837139 4.595890 3.435870 2.183094 2.669903 16 H 4.823777 4.256451 2.966001 2.165046 3.148393 17 C 3.794541 2.519973 1.484875 2.489571 3.778548 18 H 4.437829 3.226372 2.157140 2.880638 4.197671 19 H 4.045320 2.656620 2.167715 3.428536 4.590927 6 7 8 9 10 6 C 0.000000 7 H 2.159894 0.000000 8 H 3.409358 2.481878 0.000000 9 H 2.155937 4.305140 4.979118 0.000000 10 H 1.088397 2.486566 4.306278 2.481315 0.000000 11 O 4.912267 5.467869 4.065287 5.004933 5.848775 12 S 5.079882 5.817596 4.163844 4.913499 6.105281 13 O 4.800343 6.110002 4.957652 3.953125 5.734384 14 C 3.799087 5.389364 4.679712 2.725470 4.671434 15 H 4.052635 5.904805 5.549659 2.438484 4.739883 16 H 4.379036 5.895365 5.058537 3.319272 5.240556 17 C 4.286251 4.673057 2.742833 4.650397 5.374488 18 H 4.827358 5.328966 3.448391 4.971718 5.898334 19 H 4.835500 4.733783 2.420607 5.548793 5.904746 11 12 13 14 15 11 O 0.000000 12 S 1.458030 0.000000 13 O 2.618619 1.675555 0.000000 14 C 3.495927 2.740936 1.436697 0.000000 15 H 4.047997 3.516234 2.006409 1.109488 0.000000 16 H 4.318813 3.281972 2.036316 1.109812 1.809900 17 C 2.653369 1.841364 2.656336 2.869613 3.927616 18 H 3.577979 2.436202 2.849979 2.943575 4.048838 19 H 2.952556 2.446446 3.642359 3.962310 5.002385 16 17 18 19 16 H 0.000000 17 C 3.095723 0.000000 18 H 2.755550 1.104526 0.000000 19 H 4.180750 1.103223 1.767956 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9278300 0.8077836 0.6734156 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1493337259 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.chk" B after Tr= -0.000489 -0.000182 -0.000303 Rot= 1.000000 0.000230 -0.000066 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.766790565455E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.68D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.57D-05 Max=5.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-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 -0.000308405 0.000130647 0.000396532 2 6 -0.000217501 0.000063110 0.000164533 3 6 -0.000079732 -0.000141016 -0.000183961 4 6 0.000032590 -0.000162039 -0.000298525 5 6 -0.000070398 -0.000144556 -0.000175305 6 6 -0.000181278 0.000067437 0.000196799 7 1 -0.000017164 0.000042326 0.000062758 8 1 -0.000022171 0.000015017 0.000024340 9 1 -0.000000611 -0.000022792 -0.000025019 10 1 -0.000013907 0.000013059 0.000030758 11 8 0.000452904 0.000548397 -0.000223711 12 16 0.000344483 -0.000009765 0.000232058 13 8 0.000114038 0.000101955 0.000706335 14 6 0.000046379 -0.000058286 -0.000442826 15 1 0.000045554 -0.000111118 -0.000018621 16 1 -0.000037288 -0.000005723 -0.000157205 17 6 -0.000064944 -0.000262450 -0.000228309 18 1 -0.000013756 -0.000048119 -0.000016975 19 1 -0.000008795 -0.000016085 -0.000043657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000706335 RMS 0.000200458 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 = 0.056199869 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 10.08938 # 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 -2.768278 -1.093904 -0.001400 2 6 0 -1.550500 -1.399104 0.608922 3 6 0 -0.528038 -0.439395 0.655046 4 6 0 -0.732660 0.829357 0.076537 5 6 0 -1.959097 1.125848 -0.532742 6 6 0 -2.975002 0.168529 -0.569064 7 1 0 -3.557824 -1.843245 -0.041336 8 1 0 -1.390510 -2.385842 1.039139 9 1 0 -2.119615 2.102345 -0.988109 10 1 0 -3.924564 0.401146 -1.047422 11 8 0 1.752205 -1.056035 -1.213392 12 16 0 2.062581 -0.290117 -0.012144 13 8 0 1.674212 1.333451 -0.147826 14 6 0 0.360353 1.855347 0.106560 15 1 0 0.238798 2.633171 -0.675407 16 1 0 0.426011 2.342953 1.101574 17 6 0 0.798892 -0.749716 1.244905 18 1 0 0.985012 -0.171995 2.167942 19 1 0 0.910384 -1.813575 1.515260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395931 0.000000 3 C 2.424454 1.403067 0.000000 4 C 2.801562 2.432763 1.409353 0.000000 5 C 2.421651 2.801023 2.430793 1.401169 0.000000 6 C 1.399541 2.423702 2.802793 2.425199 1.396367 7 H 1.089261 2.156258 3.411062 3.890790 3.407773 8 H 2.156402 1.088271 2.163340 3.420069 3.889224 9 H 3.407399 3.890315 3.419578 2.162779 1.089345 10 H 2.160169 3.408893 3.891181 3.410997 2.157116 11 O 4.680291 3.787663 3.011780 3.375378 4.358631 12 S 4.897284 3.830134 2.679316 3.012385 4.295332 13 O 5.064504 4.293983 2.938961 2.469308 3.659534 14 C 4.300938 3.807253 2.521094 1.499411 2.514105 15 H 4.836101 4.594597 3.434938 2.182405 2.668917 16 H 4.819960 4.260550 2.975072 2.164299 3.137048 17 C 3.794264 2.519091 1.484916 2.490825 3.779454 18 H 4.432059 3.219497 2.156311 2.885668 4.200699 19 H 4.043604 2.655029 2.167348 3.428499 4.590036 6 7 8 9 10 6 C 0.000000 7 H 2.159957 0.000000 8 H 3.409068 2.481751 0.000000 9 H 2.155674 4.304940 4.978469 0.000000 10 H 1.088395 2.486764 4.306096 2.481016 0.000000 11 O 4.925567 5.494527 4.088880 5.001710 5.863159 12 S 5.088985 5.831124 4.173858 4.916009 6.115190 13 O 4.811411 6.121841 4.963320 3.961110 5.746717 14 C 3.798212 5.390136 4.682190 2.722049 4.669785 15 H 4.051453 5.903785 5.548405 2.437553 4.738556 16 H 4.368757 5.890792 5.066078 3.302253 5.226499 17 C 4.286716 4.672386 2.740935 4.651697 5.374968 18 H 4.825854 5.320840 3.437792 4.977147 5.896693 19 H 4.834187 4.731675 2.418324 5.548169 5.903307 11 12 13 14 15 11 O 0.000000 12 S 1.458068 0.000000 13 O 2.617471 1.674878 0.000000 14 C 3.486498 2.741293 1.436423 0.000000 15 H 4.023688 3.508806 2.006994 1.109620 0.000000 16 H 4.320993 3.294206 2.034232 1.110011 1.810231 17 C 2.654404 1.840737 2.654331 2.876543 3.930041 18 H 3.578203 2.434725 2.846779 2.957974 4.063302 19 H 2.954332 2.445699 3.640475 3.968369 5.002359 16 17 18 19 16 H 0.000000 17 C 3.118363 0.000000 18 H 2.788295 1.104718 0.000000 19 H 4.205053 1.103321 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9335854 0.8048797 0.6714010 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0514661338 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.chk" B after Tr= -0.000475 -0.000188 -0.000331 Rot= 1.000000 0.000234 -0.000065 0.000052 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767851187002E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.51D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.58D-03 Max=6.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.65D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=5.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.47D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.17D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.30D-09 Max=6.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000255719 0.000113868 0.000335484 2 6 -0.000180704 0.000058560 0.000138687 3 6 -0.000070002 -0.000122525 -0.000154643 4 6 0.000028622 -0.000134436 -0.000249110 5 6 -0.000065353 -0.000123996 -0.000141368 6 6 -0.000149171 0.000062144 0.000170375 7 1 -0.000011571 0.000038074 0.000052704 8 1 -0.000018076 0.000013808 0.000020249 9 1 -0.000001280 -0.000019844 -0.000020095 10 1 -0.000010669 0.000011660 0.000026583 11 8 0.000390115 0.000476439 -0.000180234 12 16 0.000287626 -0.000011792 0.000194033 13 8 0.000053350 0.000096302 0.000620550 14 6 0.000058599 -0.000045790 -0.000396140 15 1 0.000046679 -0.000113028 -0.000003250 16 1 -0.000028938 -0.000014071 -0.000159322 17 6 -0.000054233 -0.000229755 -0.000198126 18 1 -0.000011792 -0.000044064 -0.000016940 19 1 -0.000007482 -0.000011555 -0.000039437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000620550 RMS 0.000172959 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 = 0.069158559 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 10.35513 # 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 -2.776468 -1.090433 0.009094 2 6 0 -1.556423 -1.397992 0.613456 3 6 0 -0.529396 -0.442473 0.650208 4 6 0 -0.732048 0.824893 0.068448 5 6 0 -1.960320 1.122934 -0.537006 6 6 0 -2.980565 0.170085 -0.563777 7 1 0 -3.569732 -1.836219 -0.022192 8 1 0 -1.398310 -2.383444 1.047343 9 1 0 -2.119162 2.097997 -0.996094 10 1 0 -3.931587 0.404692 -1.038241 11 8 0 1.761220 -1.045359 -1.218730 12 16 0 2.066151 -0.289998 -0.009373 13 8 0 1.679035 1.334115 -0.133759 14 6 0 0.359321 1.852988 0.093517 15 1 0 0.243659 2.617446 -0.702592 16 1 0 0.411526 2.357133 1.081281 17 6 0 0.797198 -0.757137 1.238635 18 1 0 0.981274 -0.185625 2.166164 19 1 0 0.907320 -1.822928 1.502260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395835 0.000000 3 C 2.424915 1.403266 0.000000 4 C 2.802080 2.432663 1.409159 0.000000 5 C 2.421429 2.800315 2.430539 1.401447 0.000000 6 C 1.399552 2.423412 2.803073 2.425760 1.396259 7 H 1.089240 2.156271 3.411495 3.891296 3.407613 8 H 2.156190 1.088289 2.163354 3.419879 3.888535 9 H 3.407131 3.889636 3.419306 2.162898 1.089376 10 H 2.160235 3.408692 3.891460 3.411507 2.157082 11 O 4.701085 3.806313 3.017172 3.372100 4.360746 12 S 4.908360 3.839090 2.682379 3.013131 4.299679 13 O 5.074480 4.300108 2.940754 2.472553 3.667712 14 C 4.301631 3.809105 2.523660 1.499564 2.512224 15 H 4.834877 4.593041 3.433771 2.181685 2.668053 16 H 4.816493 4.265284 2.984786 2.163643 3.125340 17 C 3.793936 2.518150 1.484962 2.492139 3.780407 18 H 4.426314 3.212576 2.155508 2.890854 4.203859 19 H 4.041830 2.653408 2.166980 3.428455 4.589125 6 7 8 9 10 6 C 0.000000 7 H 2.160021 0.000000 8 H 3.408776 2.481619 0.000000 9 H 2.155402 4.304730 4.977809 0.000000 10 H 1.088393 2.486962 4.305910 2.480715 0.000000 11 O 4.938704 5.520527 4.111957 4.998762 5.877354 12 S 5.097881 5.844155 4.183499 4.918636 6.124870 13 O 4.822008 6.132946 4.968430 3.969060 5.758559 14 C 3.797240 5.390834 4.684699 2.718484 4.668011 15 H 4.050243 5.902544 5.546822 2.436985 4.737259 16 H 4.358403 5.886618 5.074419 3.284360 5.212201 17 C 4.287182 4.671636 2.738927 4.653060 5.375447 18 H 4.824446 5.312723 3.427038 4.982721 5.895159 19 H 4.832832 4.729495 2.416000 5.547524 5.901819 11 12 13 14 15 11 O 0.000000 12 S 1.458115 0.000000 13 O 2.616451 1.674238 0.000000 14 C 3.476742 2.741577 1.436151 0.000000 15 H 3.998191 3.500751 2.007689 1.109758 0.000000 16 H 4.323040 3.306752 2.032108 1.110209 1.810564 17 C 2.655382 1.840105 2.652251 2.883711 3.932249 18 H 3.578403 2.433272 2.843611 2.972984 4.078118 19 H 2.955935 2.444954 3.638547 3.974572 5.001874 16 17 18 19 16 H 0.000000 17 C 3.142003 0.000000 18 H 2.822623 1.104907 0.000000 19 H 4.230360 1.103420 1.768332 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9392829 0.8020805 0.6694404 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9572344220 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.chk" B after Tr= -0.000459 -0.000194 -0.000363 Rot= 1.000000 0.000240 -0.000065 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.768763097550E-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=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 -0.000208698 0.000097197 0.000280475 2 6 -0.000147372 0.000053168 0.000114085 3 6 -0.000060337 -0.000105444 -0.000129161 4 6 0.000025839 -0.000108407 -0.000206055 5 6 -0.000060195 -0.000105223 -0.000111092 6 6 -0.000121378 0.000056993 0.000147251 7 1 -0.000006944 0.000033696 0.000043688 8 1 -0.000014374 0.000012400 0.000016438 9 1 -0.000001847 -0.000016987 -0.000015740 10 1 -0.000007830 0.000010350 0.000023065 11 8 0.000329208 0.000412217 -0.000141933 12 16 0.000237113 -0.000014410 0.000160930 13 8 -0.000000709 0.000093641 0.000543636 14 6 0.000071360 -0.000033339 -0.000353615 15 1 0.000048260 -0.000116620 0.000013227 16 1 -0.000020922 -0.000023436 -0.000163555 17 6 -0.000044768 -0.000198497 -0.000169588 18 1 -0.000010118 -0.000039943 -0.000016865 19 1 -0.000006288 -0.000007356 -0.000035191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543636 RMS 0.000148729 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 = 0.086757267 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 10.62088 # 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 -2.784310 -1.087003 0.019292 2 6 0 -1.562096 -1.396875 0.617818 3 6 0 -0.530686 -0.445473 0.645475 4 6 0 -0.731464 0.820523 0.060579 5 6 0 -1.961631 1.120168 -0.540888 6 6 0 -2.985996 0.171708 -0.558426 7 1 0 -3.581060 -1.829333 -0.003714 8 1 0 -1.405731 -2.381085 1.055192 9 1 0 -2.118947 2.093879 -1.003432 10 1 0 -3.938456 0.408304 -1.028998 11 8 0 1.770009 -1.034659 -1.223912 12 16 0 2.069620 -0.289911 -0.006595 13 8 0 1.683525 1.334678 -0.119423 14 6 0 0.358416 1.850558 0.079845 15 1 0 0.249061 2.600532 -0.730994 16 1 0 0.397157 2.372186 1.059337 17 6 0 0.795569 -0.764608 1.232386 18 1 0 0.977670 -0.199483 2.164431 19 1 0 0.904286 -1.832327 1.489114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395730 0.000000 3 C 2.425384 1.403473 0.000000 4 C 2.802595 2.432554 1.408958 0.000000 5 C 2.421200 2.799596 2.430287 1.401736 0.000000 6 C 1.399567 2.423116 2.803362 2.426323 1.396140 7 H 1.089217 2.156279 3.411934 3.891795 3.407443 8 H 2.155972 1.088308 2.163369 3.419676 3.887836 9 H 3.406858 3.888946 3.419032 2.163022 1.089407 10 H 2.160303 3.408484 3.891747 3.412023 2.157044 11 O 4.721241 3.824407 3.022407 3.368825 4.362905 12 S 4.919010 3.847677 2.685327 3.013908 4.304042 13 O 5.083831 4.305690 2.942234 2.475667 3.675706 14 C 4.302285 3.810985 2.526302 1.499727 2.510259 15 H 4.833445 4.591171 3.432321 2.180929 2.667355 16 H 4.813462 4.270765 2.995226 2.163091 3.113222 17 C 3.793556 2.517149 1.485013 2.493512 3.781407 18 H 4.420612 3.205647 2.154734 2.896160 4.207104 19 H 4.040003 2.651756 2.166618 3.428411 4.588204 6 7 8 9 10 6 C 0.000000 7 H 2.160086 0.000000 8 H 3.408482 2.481484 0.000000 9 H 2.155121 4.304510 4.977139 0.000000 10 H 1.088392 2.487159 4.305720 2.480409 0.000000 11 O 4.951543 5.545659 4.134308 4.996033 5.891240 12 S 5.106550 5.856621 4.192668 4.921405 6.134312 13 O 4.832148 6.143307 4.972939 3.977016 5.769937 14 C 3.796185 5.391480 4.687251 2.714778 4.666127 15 H 4.049020 5.901057 5.544846 2.436880 4.736029 16 H 4.347986 5.882946 5.083700 3.265463 5.197645 17 C 4.287648 4.670810 2.736808 4.654486 5.375925 18 H 4.823109 5.304647 3.416197 4.988377 5.893699 19 H 4.831445 4.727247 2.413628 5.546874 5.900293 11 12 13 14 15 11 O 0.000000 12 S 1.458175 0.000000 13 O 2.615556 1.673645 0.000000 14 C 3.466533 2.741769 1.435881 0.000000 15 H 3.971255 3.491969 2.008505 1.109901 0.000000 16 H 4.324875 3.319654 2.029937 1.110406 1.810901 17 C 2.656287 1.839461 2.650068 2.891116 3.934172 18 H 3.578573 2.431849 2.840400 2.988586 4.093219 19 H 2.957407 2.444217 3.636555 3.980911 5.000844 16 17 18 19 16 H 0.000000 17 C 3.166727 0.000000 18 H 2.858620 1.105095 0.000000 19 H 4.256738 1.103518 1.768508 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9449205 0.7994030 0.6675449 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8676853472 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.chk" B after Tr= -0.000441 -0.000199 -0.000398 Rot= 1.000000 0.000248 -0.000065 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769542949237E-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 -0.000167889 0.000081435 0.000232244 2 6 -0.000118302 0.000047458 0.000091978 3 6 -0.000051098 -0.000089999 -0.000107195 4 6 0.000024170 -0.000084220 -0.000169154 5 6 -0.000054642 -0.000088489 -0.000085071 6 6 -0.000097628 0.000052008 0.000126863 7 1 -0.000003323 0.000029360 0.000035824 8 1 -0.000011180 0.000010901 0.000013081 9 1 -0.000002244 -0.000014311 -0.000012032 10 1 -0.000005375 0.000009130 0.000020063 11 8 0.000272626 0.000356053 -0.000109312 12 16 0.000193278 -0.000016973 0.000132414 13 8 -0.000049372 0.000093926 0.000475192 14 6 0.000084405 -0.000021140 -0.000314869 15 1 0.000050230 -0.000121835 0.000031074 16 1 -0.000013154 -0.000034066 -0.000169845 17 6 -0.000036590 -0.000169675 -0.000143433 18 1 -0.000008699 -0.000035919 -0.000016715 19 1 -0.000005211 -0.000003643 -0.000031106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475192 RMS 0.000128121 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 = 0.110325558 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 10.88662 # 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 -2.791765 -1.083651 0.029144 2 6 0 -1.567476 -1.395774 0.621967 3 6 0 -0.531891 -0.448385 0.640853 4 6 0 -0.730895 0.816262 0.052943 5 6 0 -1.963027 1.117568 -0.544356 6 6 0 -2.991277 0.173387 -0.553002 7 1 0 -3.591752 -1.822659 0.014003 8 1 0 -1.412716 -2.378799 1.062615 9 1 0 -2.118981 2.090024 -1.010059 10 1 0 -3.945161 0.411970 -1.019667 11 8 0 1.778449 -1.023914 -1.228932 12 16 0 2.072973 -0.289869 -0.003808 13 8 0 1.687685 1.335145 -0.104791 14 6 0 0.357677 1.848038 0.065489 15 1 0 0.255082 2.582282 -0.760688 16 1 0 0.382945 2.388160 1.035575 17 6 0 0.794012 -0.772086 1.226203 18 1 0 0.974198 -0.213471 2.162754 19 1 0 0.901291 -1.841710 1.475928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395616 0.000000 3 C 2.425857 1.403688 0.000000 4 C 2.803108 2.432439 1.408749 0.000000 5 C 2.420965 2.798867 2.430037 1.402034 0.000000 6 C 1.399587 2.422815 2.803654 2.426887 1.396012 7 H 1.089193 2.156281 3.412378 3.892290 3.407263 8 H 2.155747 1.088328 2.163385 3.419464 3.887130 9 H 3.406581 3.888246 3.418755 2.163151 1.089437 10 H 2.160372 3.408268 3.892037 3.412543 2.156999 11 O 4.740589 3.841787 3.027376 3.365451 4.365001 12 S 4.929183 3.855838 2.688127 3.014701 4.308406 13 O 5.092542 4.310704 2.943379 2.478639 3.683511 14 C 4.302918 3.812899 2.529018 1.499903 2.508219 15 H 4.831788 4.588942 3.430537 2.180131 2.666870 16 H 4.810941 4.277075 3.006445 2.162653 3.100672 17 C 3.793128 2.516091 1.485071 2.494942 3.782451 18 H 4.414972 3.198745 2.153989 2.901551 4.210392 19 H 4.038131 2.650079 2.166267 3.428372 4.587285 6 7 8 9 10 6 C 0.000000 7 H 2.160154 0.000000 8 H 3.408186 2.481346 0.000000 9 H 2.154831 4.304282 4.976461 0.000000 10 H 1.088390 2.487355 4.305527 2.480100 0.000000 11 O 4.963940 5.569735 4.155772 4.993443 5.904682 12 S 5.114963 5.868464 4.201299 4.924318 6.143491 13 O 4.841824 6.152909 4.976817 3.984979 5.780849 14 C 3.795060 5.392092 4.689851 2.710940 4.664148 15 H 4.047808 5.899303 5.542410 2.437351 4.734910 16 H 4.337530 5.879866 5.094019 3.245479 5.182842 17 C 4.288112 4.669910 2.734582 4.655972 5.376401 18 H 4.821824 5.296652 3.405336 4.994055 5.892290 19 H 4.830038 4.724937 2.411208 5.546234 5.898743 11 12 13 14 15 11 O 0.000000 12 S 1.458250 0.000000 13 O 2.614783 1.673115 0.000000 14 C 3.455753 2.741840 1.435610 0.000000 15 H 3.942657 3.482362 2.009454 1.110049 0.000000 16 H 4.326392 3.332919 2.027713 1.110601 1.811241 17 C 2.657108 1.838804 2.647757 2.898740 3.935730 18 H 3.578711 2.430459 2.837082 3.004736 4.108513 19 H 2.958795 2.443495 3.634487 3.987366 4.999174 16 17 18 19 16 H 0.000000 17 C 3.192565 0.000000 18 H 2.896307 1.105281 0.000000 19 H 4.284202 1.103615 1.768673 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9504925 0.7968632 0.6657271 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7838510264 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.chk" B after Tr= -0.000420 -0.000205 -0.000435 Rot= 1.000000 0.000256 -0.000065 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770208376604E-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 -0.000133652 0.000067298 0.000191338 2 6 -0.000094033 0.000041887 0.000073245 3 6 -0.000042608 -0.000076375 -0.000088566 4 6 0.000023535 -0.000062193 -0.000138264 5 6 -0.000048709 -0.000074009 -0.000063652 6 6 -0.000077754 0.000047289 0.000108945 7 1 -0.000000691 0.000025248 0.000029190 8 1 -0.000008561 0.000009429 0.000010287 9 1 -0.000002440 -0.000011905 -0.000009011 10 1 -0.000003311 0.000008009 0.000017481 11 8 0.000222601 0.000308349 -0.000082291 12 16 0.000156246 -0.000019097 0.000108078 13 8 -0.000093258 0.000096766 0.000414863 14 6 0.000097267 -0.000009458 -0.000279809 15 1 0.000052434 -0.000128382 0.000050279 16 1 -0.000005596 -0.000046031 -0.000177862 17 6 -0.000029707 -0.000144151 -0.000120394 18 1 -0.000007497 -0.000032153 -0.000016475 19 1 -0.000004265 -0.000000524 -0.000027381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414863 RMS 0.000111459 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 = 0.140799402 at pt 188 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 11.15236 # 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 -2.798809 -1.080402 0.038617 2 6 0 -1.572542 -1.394704 0.625890 3 6 0 -0.533001 -0.451199 0.636359 4 6 0 -0.730333 0.812122 0.045553 5 6 0 -1.964490 1.115144 -0.547397 6 6 0 -2.996388 0.175114 -0.547518 7 1 0 -3.601784 -1.816242 0.030895 8 1 0 -1.419241 -2.376609 1.069585 9 1 0 -2.119248 2.086454 -1.015951 10 1 0 -3.951681 0.415675 -1.010265 11 8 0 1.786447 -1.013101 -1.233794 12 16 0 2.076199 -0.289879 -0.001010 13 8 0 1.691504 1.335520 -0.089862 14 6 0 0.357139 1.845399 0.050440 15 1 0 0.261786 2.562582 -0.791642 16 1 0 0.368960 2.405020 1.009890 17 6 0 0.792534 -0.779537 1.220123 18 1 0 0.970863 -0.227511 2.161143 19 1 0 0.898348 -1.851026 1.462791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395495 0.000000 3 C 2.426331 1.403908 0.000000 4 C 2.803620 2.432321 1.408535 0.000000 5 C 2.420727 2.798134 2.429787 1.402339 0.000000 6 C 1.399611 2.422509 2.803946 2.427451 1.395876 7 H 1.089169 2.156278 3.412823 3.892781 3.407077 8 H 2.155518 1.088350 2.163403 3.419246 3.886420 9 H 3.406301 3.887542 3.418478 2.163284 1.089466 10 H 2.160443 3.408046 3.892328 3.413064 2.156950 11 O 4.759006 3.858349 3.032004 3.361897 4.366932 12 S 4.938846 3.863542 2.690760 3.015493 4.312748 13 O 5.100597 4.315138 2.944177 2.481446 3.691096 14 C 4.303540 3.814849 2.531800 1.500093 2.506121 15 H 4.829897 4.586313 3.428374 2.179290 2.666653 16 H 4.808981 4.284249 3.018450 2.162340 3.087703 17 C 3.792654 2.514981 1.485136 2.496421 3.783533 18 H 4.409418 3.191904 2.153278 2.906996 4.213692 19 H 4.036224 2.648383 2.165933 3.428341 4.586377 6 7 8 9 10 6 C 0.000000 7 H 2.160223 0.000000 8 H 3.407889 2.481206 0.000000 9 H 2.154536 4.304048 4.975781 0.000000 10 H 1.088388 2.487549 4.305332 2.479787 0.000000 11 O 4.975776 5.592630 4.176260 4.990907 5.917557 12 S 5.123088 5.879651 4.209361 4.927357 6.152377 13 O 4.851012 6.161743 4.980055 3.992915 5.791268 14 C 3.793883 5.392686 4.692497 2.706989 4.662096 15 H 4.046641 5.897274 5.539461 2.438511 4.733953 16 H 4.327074 5.877439 5.105409 3.224390 5.167829 17 C 4.288572 4.668945 2.732261 4.657511 5.376871 18 H 4.820584 5.288773 3.394512 4.999714 5.890921 19 H 4.828618 4.722575 2.408747 5.545610 5.897179 11 12 13 14 15 11 O 0.000000 12 S 1.458342 0.000000 13 O 2.614118 1.672665 0.000000 14 C 3.444300 2.741757 1.435337 0.000000 15 H 3.912237 3.471848 2.010540 1.110201 0.000000 16 H 4.327463 3.346501 2.025440 1.110792 1.811582 17 C 2.657842 1.838131 2.645311 2.906547 3.936833 18 H 3.578817 2.429108 2.833622 3.021370 4.123875 19 H 2.960138 2.442791 3.632341 3.993895 4.996761 16 17 18 19 16 H 0.000000 17 C 3.219475 0.000000 18 H 2.935624 1.105465 0.000000 19 H 4.312690 1.103709 1.768828 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9559920 0.7944721 0.6639988 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7066071614 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.chk" B after Tr= -0.000397 -0.000211 -0.000472 Rot= 1.000000 0.000266 -0.000064 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770777649749E-01 A.U. after 15 cycles NFock= 14 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=6.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=7.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.98D-08 Max=1.14D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.08D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.04D-09 Max=5.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106153 0.000055428 0.000157919 2 6 -0.000074627 0.000036853 0.000058329 3 6 -0.000035201 -0.000064885 -0.000073189 4 6 0.000023725 -0.000042542 -0.000113300 5 6 -0.000042576 -0.000061855 -0.000046803 6 6 -0.000061698 0.000042905 0.000093544 7 1 0.000001044 0.000021540 0.000023805 8 1 -0.000006525 0.000008094 0.000008083 9 1 -0.000002444 -0.000009839 -0.000006664 10 1 -0.000001648 0.000007004 0.000015279 11 8 0.000180755 0.000269080 -0.000060815 12 16 0.000126182 -0.000020379 0.000087927 13 8 -0.000132361 0.000101524 0.000362358 14 6 0.000109291 0.000001318 -0.000248663 15 1 0.000054629 -0.000135676 0.000070435 16 1 0.000001720 -0.000059114 -0.000186964 17 6 -0.000024125 -0.000122619 -0.000100972 18 1 -0.000006525 -0.000028806 -0.000016197 19 1 -0.000003462 0.000001970 -0.000024113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362358 RMS 0.000098906 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 = 0.177950079 at pt 186 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 11.41809 # 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 -2.805443 -1.077265 0.047701 2 6 0 -1.577299 -1.393668 0.629595 3 6 0 -0.534014 -0.453915 0.632005 4 6 0 -0.729770 0.808107 0.038422 5 6 0 -1.965995 1.112899 -0.550023 6 6 0 -3.001311 0.176879 -0.541997 7 1 0 -3.611164 -1.810101 0.046949 8 1 0 -1.425320 -2.374521 1.076120 9 1 0 -2.119711 2.083172 -1.021129 10 1 0 -3.957989 0.419408 -1.000834 11 8 0 1.793963 -1.002201 -1.238506 12 16 0 2.079297 -0.289938 0.001795 13 8 0 1.694957 1.335812 -0.074672 14 6 0 0.356832 1.842604 0.034737 15 1 0 0.269211 2.541379 -0.823705 16 1 0 0.355288 2.422641 0.982269 17 6 0 0.791139 -0.786939 1.214168 18 1 0 0.967664 -0.241552 2.159603 19 1 0 0.895467 -1.860246 1.449754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395368 0.000000 3 C 2.426802 1.404131 0.000000 4 C 2.804128 2.432202 1.408319 0.000000 5 C 2.420489 2.797403 2.429541 1.402647 0.000000 6 C 1.399638 2.422201 2.804235 2.428010 1.395735 7 H 1.089144 2.156270 3.413266 3.893266 3.406888 8 H 2.155286 1.088372 2.163421 3.419025 3.885714 9 H 3.406023 3.886839 3.418201 2.163417 1.089495 10 H 2.160513 3.407819 3.892616 3.413582 2.156896 11 O 4.776453 3.874075 3.036266 3.358123 4.368632 12 S 4.947997 3.870794 2.693223 3.016273 4.317041 13 O 5.107986 4.318994 2.944627 2.484062 3.698407 14 C 4.304159 3.816827 2.534627 1.500300 2.503984 15 H 4.827777 4.583260 3.425792 2.178407 2.666759 16 H 4.807596 4.292258 3.031190 2.162155 3.074361 17 C 3.792142 2.513831 1.485210 2.497942 3.784646 18 H 4.403962 3.185142 2.152601 2.912469 4.216986 19 H 4.034297 2.646682 2.165617 3.428318 4.585485 6 7 8 9 10 6 C 0.000000 7 H 2.160294 0.000000 8 H 3.407593 2.481063 0.000000 9 H 2.154238 4.303812 4.975104 0.000000 10 H 1.088387 2.487739 4.305135 2.479474 0.000000 11 O 4.986983 5.614312 4.195777 4.988348 5.929790 12 S 5.130906 5.890185 4.216871 4.930486 6.160946 13 O 4.859675 6.169804 4.982673 4.000752 5.801152 14 C 3.792674 5.393273 4.695177 2.702959 4.659997 15 H 4.045557 5.894975 5.535959 2.440466 4.733218 16 H 4.316663 5.875684 5.117825 3.202258 5.152669 17 C 4.289025 4.667927 2.729866 4.659092 5.377335 18 H 4.819386 5.281034 3.383765 5.005325 5.889591 19 H 4.827197 4.720181 2.406270 5.545007 5.895612 11 12 13 14 15 11 O 0.000000 12 S 1.458451 0.000000 13 O 2.613545 1.672313 0.000000 14 C 3.432114 2.741479 1.435056 0.000000 15 H 3.879934 3.460379 2.011764 1.110354 0.000000 16 H 4.327952 3.360301 2.023125 1.110974 1.811919 17 C 2.658496 1.837446 2.642738 2.914477 3.937389 18 H 3.578897 2.427798 2.830021 3.038400 4.139163 19 H 2.961466 2.442110 3.630130 4.000437 4.993507 16 17 18 19 16 H 0.000000 17 C 3.247329 0.000000 18 H 2.976414 1.105647 0.000000 19 H 4.342056 1.103799 1.768974 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9614161 0.7922328 0.6623671 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6364660290 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.chk" B after Tr= -0.000372 -0.000219 -0.000508 Rot= 1.000000 0.000275 -0.000063 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771269104429E-01 A.U. after 15 cycles NFock= 14 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=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 -0.000085010 0.000045996 0.000131891 2 6 -0.000060018 0.000032542 0.000047066 3 6 -0.000028997 -0.000055464 -0.000061029 4 6 0.000024589 -0.000025691 -0.000093938 5 6 -0.000036844 -0.000052027 -0.000034137 6 6 -0.000049260 0.000039216 0.000080807 7 1 0.000002041 0.000018380 0.000019621 8 1 -0.000005032 0.000006965 0.000006436 9 1 -0.000002307 -0.000008146 -0.000004914 10 1 -0.000000400 0.000006147 0.000013455 11 8 0.000147993 0.000238070 -0.000044249 12 16 0.000102875 -0.000020853 0.000071926 13 8 -0.000166304 0.000107290 0.000317436 14 6 0.000119807 0.000010823 -0.000222018 15 1 0.000056533 -0.000142893 0.000090694 16 1 0.000008701 -0.000072806 -0.000196190 17 6 -0.000019787 -0.000105420 -0.000085486 18 1 -0.000005764 -0.000025999 -0.000015932 19 1 -0.000002817 0.000003869 -0.000021439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317436 RMS 0.000090284 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 = 0.219729912 at pt 276 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 11.68383 # 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 -2.811695 -1.074232 0.056415 2 6 0 -1.581773 -1.392666 0.633109 3 6 0 -0.534941 -0.456543 0.627798 4 6 0 -0.729206 0.804212 0.031552 5 6 0 -1.967521 1.110833 -0.552264 6 6 0 -3.006040 0.178684 -0.536460 7 1 0 -3.619947 -1.804215 0.062209 8 1 0 -1.431006 -2.372530 1.082265 9 1 0 -2.120322 2.080174 -1.025645 10 1 0 -3.964072 0.423166 -0.991415 11 8 0 1.801028 -0.991205 -1.243074 12 16 0 2.082274 -0.290036 0.004609 13 8 0 1.698010 1.336033 -0.059293 14 6 0 0.356774 1.839608 0.018456 15 1 0 0.277361 2.518680 -0.856631 16 1 0 0.342021 2.440815 0.952788 17 6 0 0.789825 -0.794286 1.208337 18 1 0 0.964594 -0.255582 2.158131 19 1 0 0.892657 -1.869362 1.436819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395237 0.000000 3 C 2.427268 1.404355 0.000000 4 C 2.804627 2.432081 1.408102 0.000000 5 C 2.420254 2.796680 2.429300 1.402955 0.000000 6 C 1.399667 2.421894 2.804521 2.428558 1.395591 7 H 1.089119 2.156259 3.413704 3.893741 3.406699 8 H 2.155053 1.088396 2.163442 3.418803 3.885017 9 H 3.405749 3.886144 3.417929 2.163549 1.089522 10 H 2.160583 3.407591 3.892901 3.414091 2.156839 11 O 4.792993 3.889033 3.040193 3.354143 4.370096 12 S 4.956670 3.877634 2.695533 3.017039 4.321270 13 O 5.114705 4.322291 2.944740 2.486456 3.705381 14 C 4.304777 3.818817 2.537472 1.500523 2.501835 15 H 4.825447 4.579775 3.422764 2.177486 2.667240 16 H 4.806763 4.301018 3.044563 2.162099 3.060722 17 C 3.791601 2.512652 1.485294 2.499494 3.785782 18 H 4.398609 3.178465 2.151955 2.917955 4.220265 19 H 4.032366 2.644994 2.165319 3.428296 4.584608 6 7 8 9 10 6 C 0.000000 7 H 2.160365 0.000000 8 H 3.407300 2.480919 0.000000 9 H 2.153941 4.303578 4.974436 0.000000 10 H 1.088385 2.487925 4.304938 2.479165 0.000000 11 O 4.997584 5.634867 4.214416 4.985742 5.941393 12 S 5.138423 5.900117 4.223891 4.933672 6.169199 13 O 4.867774 6.177102 4.984710 4.008396 5.810451 14 C 3.791453 5.393855 4.697867 2.698892 4.657881 15 H 4.044603 5.892428 5.531887 2.443304 4.732769 16 H 4.306345 5.874573 5.131148 3.179212 5.137438 17 C 4.289472 4.666868 2.727423 4.660702 5.377790 18 H 4.818230 5.273441 3.373108 5.010877 5.888301 19 H 4.825781 4.717775 2.403809 5.544420 5.894050 11 12 13 14 15 11 O 0.000000 12 S 1.458578 0.000000 13 O 2.613042 1.672077 0.000000 14 C 3.419185 2.740971 1.434764 0.000000 15 H 3.845801 3.447945 2.013118 1.110505 0.000000 16 H 4.327733 3.374176 2.020781 1.111145 1.812248 17 C 2.659083 1.836750 2.640065 2.922455 3.937315 18 H 3.578960 2.426531 2.826324 3.055729 4.154228 19 H 2.962790 2.441451 3.627878 4.006917 4.989330 16 17 18 19 16 H 0.000000 17 C 3.275929 0.000000 18 H 3.018444 1.105828 0.000000 19 H 4.372083 1.103887 1.769110 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9667703 0.7901375 0.6608313 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5734119082 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.chk" B after Tr= -0.000346 -0.000228 -0.000541 Rot= 1.000000 0.000283 -0.000062 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771700460607E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-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=3.72D-07 Max=3.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.88D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.03D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069684 0.000039100 0.000112558 2 6 -0.000049495 0.000029113 0.000039000 3 6 -0.000024103 -0.000048280 -0.000051888 4 6 0.000025690 -0.000011713 -0.000079882 5 6 -0.000031784 -0.000044267 -0.000024857 6 6 -0.000040263 0.000036266 0.000070995 7 1 0.000002495 0.000015842 0.000016526 8 1 -0.000003999 0.000006062 0.000005259 9 1 -0.000002098 -0.000006813 -0.000003646 10 1 0.000000457 0.000005470 0.000012029 11 8 0.000124316 0.000214796 -0.000031827 12 16 0.000085794 -0.000020640 0.000060070 13 8 -0.000194557 0.000113063 0.000279898 14 6 0.000128261 0.000018668 -0.000200592 15 1 0.000057885 -0.000149175 0.000109990 16 1 0.000015201 -0.000086395 -0.000204531 17 6 -0.000016570 -0.000092560 -0.000073915 18 1 -0.000005212 -0.000023818 -0.000015773 19 1 -0.000002335 0.000005283 -0.000019414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279898 RMS 0.000085005 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 = 0.262217069 at pt 272 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 11.94956 # 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 -2.817618 -1.071275 0.064798 2 6 0 -1.586011 -1.391693 0.636459 3 6 0 -0.535799 -0.459100 0.623723 4 6 0 -0.728649 0.800426 0.024933 5 6 0 -1.969055 1.108942 -0.554155 6 6 0 -3.010591 0.180540 -0.530914 7 1 0 -3.628218 -1.798538 0.076761 8 1 0 -1.436367 -2.370627 1.088068 9 1 0 -2.121041 2.077449 -1.029560 10 1 0 -3.969940 0.426967 -0.982024 11 8 0 1.807745 -0.980120 -1.247495 12 16 0 2.085150 -0.290153 0.007439 13 8 0 1.700626 1.336193 -0.043826 14 6 0 0.356969 1.836369 0.001698 15 1 0 0.286209 2.494545 -0.890122 16 1 0 0.329247 2.459288 0.921588 17 6 0 0.788580 -0.801588 1.202604 18 1 0 0.961631 -0.269626 2.156714 19 1 0 0.889918 -1.878387 1.423940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395105 0.000000 3 C 2.427726 1.404577 0.000000 4 C 2.805110 2.431958 1.407888 0.000000 5 C 2.420022 2.795972 2.429069 1.403257 0.000000 6 C 1.399697 2.421591 2.804803 2.429091 1.395446 7 H 1.089095 2.156246 3.414135 3.894201 3.406511 8 H 2.154820 1.088419 2.163463 3.418581 3.884334 9 H 3.405481 3.885463 3.417663 2.163677 1.089548 10 H 2.160651 3.407364 3.893182 3.414586 2.156781 11 O 4.808784 3.903365 3.043866 3.350032 4.371398 12 S 4.964935 3.884132 2.697726 3.017803 4.325440 13 O 5.120764 4.325058 2.944536 2.488604 3.711958 14 C 4.305389 3.820795 2.540301 1.500761 2.499701 15 H 4.822934 4.575861 3.419276 2.176535 2.668143 16 H 4.806425 4.310402 3.058434 2.162165 3.046874 17 C 3.791042 2.511459 1.485389 2.501068 3.786935 18 H 4.393344 3.171859 2.151338 2.923448 4.223526 19 H 4.030449 2.643335 2.165038 3.428268 4.583745 6 7 8 9 10 6 C 0.000000 7 H 2.160436 0.000000 8 H 3.407013 2.480774 0.000000 9 H 2.153650 4.303348 4.973782 0.000000 10 H 1.088383 2.488106 4.304742 2.478866 0.000000 11 O 5.007692 5.654481 4.232332 4.983130 5.952480 12 S 5.145673 5.909535 4.230510 4.936897 6.177169 13 O 4.875280 6.183660 4.986223 4.015753 5.819125 14 C 3.790238 5.394432 4.700539 2.694837 4.655777 15 H 4.043828 5.889666 5.527242 2.447094 4.732666 16 H 4.296158 5.874040 5.145210 3.155423 5.122214 17 C 4.289914 4.665784 2.724957 4.662328 5.378240 18 H 4.817109 5.265975 3.362529 5.016370 5.887046 19 H 4.824376 4.715381 2.401398 5.543841 5.892499 11 12 13 14 15 11 O 0.000000 12 S 1.458721 0.000000 13 O 2.612585 1.671971 0.000000 14 C 3.405561 2.740208 1.434456 0.000000 15 H 3.809999 3.434582 2.014590 1.110651 0.000000 16 H 4.326709 3.387963 2.018427 1.111303 1.812564 17 C 2.659616 1.836050 2.637332 2.930406 3.936543 18 H 3.579015 2.425304 2.822613 3.073260 4.168938 19 H 2.964095 2.440808 3.625619 4.013256 4.984164 16 17 18 19 16 H 0.000000 17 C 3.305037 0.000000 18 H 3.061441 1.106008 0.000000 19 H 4.402515 1.103973 1.769241 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9720707 0.7881683 0.6593817 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5168773566 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.chk" B after Tr= -0.000322 -0.000240 -0.000569 Rot= 1.000000 0.000290 -0.000062 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772088171367E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=6.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=7.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.14D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.82D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.01D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-09 Max=5.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059202 0.000034429 0.000099092 2 6 -0.000042454 0.000026512 0.000033429 3 6 -0.000020422 -0.000043109 -0.000045522 4 6 0.000026779 -0.000000670 -0.000070512 5 6 -0.000027771 -0.000038298 -0.000018115 6 6 -0.000034293 0.000034306 0.000064144 7 1 0.000002589 0.000013915 0.000014363 8 1 -0.000003336 0.000005367 0.000004448 9 1 -0.000001880 -0.000005790 -0.000002741 10 1 0.000000988 0.000004988 0.000011018 11 8 0.000108926 0.000198486 -0.000022770 12 16 0.000074145 -0.000019899 0.000052272 13 8 -0.000216887 0.000118014 0.000249461 14 6 0.000134379 0.000024542 -0.000184907 15 1 0.000058525 -0.000153896 0.000127353 16 1 0.000021082 -0.000099182 -0.000211216 17 6 -0.000014303 -0.000083761 -0.000065964 18 1 -0.000004860 -0.000022299 -0.000015799 19 1 -0.000002006 0.000006343 -0.000018032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249461 RMS 0.000082212 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 = 0.300766590 at pt 359 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 12.21530 # 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 -2.556652 -1.163048 -0.211627 2 6 0 -1.470050 -1.393798 0.560304 3 6 0 -0.531328 -0.326153 0.903941 4 6 0 -0.806081 1.011740 0.374757 5 6 0 -1.980212 1.183182 -0.479034 6 6 0 -2.820412 0.158436 -0.748002 7 1 0 -3.260926 -1.957713 -0.458092 8 1 0 -1.256382 -2.385700 0.957640 9 1 0 -2.154327 2.181302 -0.882126 10 1 0 -3.703142 0.286488 -1.370815 11 8 0 1.777886 -1.375404 -1.139587 12 16 0 2.028749 -0.270806 -0.276162 13 8 0 1.741321 1.136502 -0.436931 14 6 0 0.070709 2.040069 0.556431 15 1 0 -0.006975 2.972486 0.011009 16 1 0 0.847537 2.051160 1.313125 17 6 0 0.625244 -0.610922 1.579941 18 1 0 1.204991 0.140941 2.102442 19 1 0 0.860333 -1.616637 1.904048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352711 0.000000 3 C 2.459030 1.462584 0.000000 4 C 2.852727 2.502378 1.464746 0.000000 5 C 2.430758 2.825122 2.507983 1.461826 0.000000 6 C 1.450375 2.438149 2.864202 2.458912 1.352178 7 H 1.090063 2.135970 3.459455 3.941770 3.392033 8 H 2.133721 1.089678 2.184106 3.476366 3.914700 9 H 3.434547 3.915377 3.480157 2.182980 1.090433 10 H 2.181584 3.396952 3.950981 3.459187 2.137246 11 O 4.437840 3.665932 3.257208 3.829958 4.594126 12 S 4.671848 3.768605 2.819521 3.178817 4.269309 13 O 4.879679 4.208301 3.016990 2.676501 3.722063 14 C 4.213419 3.763695 2.466215 1.363535 2.452085 15 H 4.863442 4.637537 3.457354 2.148350 2.708397 16 H 4.923871 4.219679 2.778546 2.166882 3.458523 17 C 3.693105 2.458214 1.369572 2.476730 3.774465 18 H 4.604918 3.448110 2.160876 2.790626 4.230343 19 H 4.044455 2.699258 2.145293 3.467568 4.646155 6 7 8 9 10 6 C 0.000000 7 H 2.180868 0.000000 8 H 3.439191 2.491118 0.000000 9 H 2.133927 4.305323 5.004852 0.000000 10 H 1.087890 2.462734 4.306846 2.495588 0.000000 11 O 4.863163 5.117924 3.824375 5.308366 5.732104 12 S 4.890935 5.555125 4.097210 4.886527 5.862031 13 O 4.675766 5.881929 4.830834 4.057817 5.588992 14 C 3.687909 5.302010 4.637841 2.653334 4.585987 15 H 4.050976 5.925801 5.582767 2.456580 4.773434 16 H 4.613513 6.007307 4.923268 3.721189 5.570123 17 C 4.228922 4.590179 2.660378 4.645892 5.314813 18 H 4.932465 5.559236 3.708483 4.935153 6.014521 19 H 4.871565 4.762438 2.442873 5.592431 5.930592 11 12 13 14 15 11 O 0.000000 12 S 1.424279 0.000000 13 O 2.608589 1.445329 0.000000 14 C 4.178084 3.141221 2.143395 0.000000 15 H 4.838776 3.839998 2.574496 1.083015 0.000000 16 H 4.315402 3.051659 2.167521 1.084513 1.809568 17 C 3.051041 2.351728 2.892558 2.895313 3.962583 18 H 3.624674 2.550661 2.779785 2.698783 3.722983 19 H 3.188073 2.815985 3.719690 3.976314 5.039432 16 17 18 19 16 H 0.000000 17 C 2.684639 0.000000 18 H 2.097554 1.083703 0.000000 19 H 3.715117 1.082485 1.802007 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6487687 0.8073282 0.6867069 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6946466571 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.chk" B after Tr= 0.012926 0.005899 0.008281 Rot= 0.999984 -0.005556 -0.000730 0.000336 Ang= -0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553539503983E-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=2.01D-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=6.01D-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 -0.000047646 -0.000015350 -0.000108361 2 6 0.000058849 -0.000032406 0.000012915 3 6 -0.000347552 0.000120478 0.000088788 4 6 -0.000458740 -0.000001632 0.000170246 5 6 -0.000115212 0.000086391 0.000044117 6 6 -0.000065432 -0.000142267 -0.000079100 7 1 0.000004996 -0.000005145 -0.000013176 8 1 0.000002745 -0.000008324 -0.000011212 9 1 -0.000020274 -0.000000650 -0.000010150 10 1 0.000004244 -0.000016210 -0.000018003 11 8 0.000206612 -0.000367450 -0.000121572 12 16 0.001128653 -0.000565461 -0.001535742 13 8 0.001665290 -0.000085976 -0.000832394 14 6 -0.000881758 0.000831385 0.000965688 15 1 -0.000209603 0.000093234 0.000215879 16 1 -0.000147548 0.000060168 -0.000108964 17 6 -0.000615894 0.000090446 0.001209224 18 1 -0.000072991 -0.000054521 -0.000003104 19 1 -0.000088737 0.000013288 0.000134921 ------------------------------------------------------------------- Cartesian Forces: Max 0.001665290 RMS 0.000468230 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 = 0.000002949 at pt 23 Maximum DWI gradient std dev = 0.070437164 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 0.26570 # 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 -2.556297 -1.164294 -0.212290 2 6 0 -1.470692 -1.394563 0.559572 3 6 0 -0.532338 -0.325833 0.907131 4 6 0 -0.808699 1.015257 0.377353 5 6 0 -1.983252 1.183514 -0.479198 6 6 0 -2.820853 0.158174 -0.749155 7 1 0 -3.260232 -1.958793 -0.460042 8 1 0 -1.256083 -2.386528 0.956411 9 1 0 -2.157603 2.181432 -0.882808 10 1 0 -3.702887 0.284273 -1.373464 11 8 0 1.779827 -1.378792 -1.140793 12 16 0 2.033839 -0.272040 -0.283431 13 8 0 1.757454 1.132661 -0.444237 14 6 0 0.054888 2.048517 0.568024 15 1 0 -0.031885 2.986476 0.033988 16 1 0 0.847595 2.052680 1.307477 17 6 0 0.613943 -0.609706 1.593860 18 1 0 1.204436 0.143416 2.101638 19 1 0 0.850456 -1.614411 1.919344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351788 0.000000 3 C 2.460188 1.464066 0.000000 4 C 2.855209 2.505727 1.468183 0.000000 5 C 2.431424 2.826348 2.511013 1.463409 0.000000 6 C 1.451598 2.438584 2.866155 2.460157 1.351212 7 H 1.090016 2.135515 3.460799 3.944138 3.391923 8 H 2.133137 1.089740 2.184651 3.479598 3.915986 9 H 3.435468 3.916637 3.483065 2.183463 1.090477 10 H 2.182050 3.396736 3.952938 3.460639 2.136700 11 O 4.439606 3.668429 3.263254 3.838842 4.600423 12 S 4.676593 3.775241 2.829416 3.189638 4.277147 13 O 4.892673 4.220832 3.032581 2.697023 3.741216 14 C 4.212995 3.765934 2.469284 1.360060 2.449269 15 H 4.864381 4.641110 3.461823 2.146403 2.705895 16 H 4.923931 4.221055 2.778816 2.164414 3.458520 17 C 3.690550 2.455902 1.366068 2.478770 3.776060 18 H 4.605158 3.449588 2.159497 2.790336 4.231297 19 H 4.043814 2.699082 2.144092 3.470690 4.648795 6 7 8 9 10 6 C 0.000000 7 H 2.181328 0.000000 8 H 3.439908 2.491167 0.000000 9 H 2.133387 4.305345 5.006169 0.000000 10 H 1.087955 2.462038 4.306779 2.495568 0.000000 11 O 4.866406 5.118792 3.824989 5.314613 5.734115 12 S 4.895918 5.559093 4.102663 4.893563 5.865806 13 O 4.690789 5.893600 4.840238 4.076756 5.603441 14 C 3.684866 5.301460 4.641024 2.649093 4.582881 15 H 4.048574 5.926380 5.587369 2.450977 4.770647 16 H 4.612635 6.007520 4.924965 3.720906 5.569703 17 C 4.228141 4.587787 2.657148 4.648204 5.314059 18 H 4.932564 5.560104 3.710298 4.935963 6.014814 19 H 4.872520 4.762126 2.441498 5.595436 5.931317 11 12 13 14 15 11 O 0.000000 12 S 1.422846 0.000000 13 O 2.606356 1.440636 0.000000 14 C 4.200228 3.166418 2.182245 0.000000 15 H 4.870111 3.871162 2.620508 1.082816 0.000000 16 H 4.317185 3.056548 2.177792 1.084063 1.807549 17 C 3.070685 2.377886 2.915012 2.903623 3.972759 18 H 3.627885 2.559114 2.786738 2.702377 3.726480 19 H 3.206819 2.838058 3.735715 3.984474 5.049877 16 17 18 19 16 H 0.000000 17 C 2.687919 0.000000 18 H 2.098408 1.083380 0.000000 19 H 3.717788 1.082272 1.802357 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6396355 0.8037108 0.6843971 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3022870793 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.chk" B after Tr= -0.000391 0.000183 0.000271 Rot= 1.000000 -0.000031 0.000032 -0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.585249211076E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-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=2.25D-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 -0.000010385 -0.000095613 -0.000141792 2 6 -0.000000396 -0.000062077 -0.000033791 3 6 -0.000347576 0.000140322 0.000271334 4 6 -0.000533821 0.000215931 0.000315712 5 6 -0.000306291 0.000087076 0.000048410 6 6 -0.000084170 -0.000132247 -0.000138446 7 1 0.000008925 -0.000011031 -0.000022781 8 1 0.000003658 -0.000008958 -0.000014373 9 1 -0.000035868 0.000000185 -0.000008000 10 1 0.000005671 -0.000024980 -0.000028866 11 8 0.000329801 -0.000593410 -0.000203378 12 16 0.001770107 -0.000645212 -0.002447598 13 8 0.002655379 -0.000390097 -0.001229300 14 6 -0.001667694 0.001156170 0.001450680 15 1 -0.000288874 0.000115137 0.000299007 16 1 -0.000112382 0.000059400 -0.000098221 17 6 -0.001196507 0.000186796 0.001785096 18 1 -0.000063399 -0.000022661 0.000004383 19 1 -0.000126180 0.000025271 0.000191924 ------------------------------------------------------------------- Cartesian Forces: Max 0.002655379 RMS 0.000734291 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 = 0.000001790 at pt 14 Maximum DWI gradient std dev = 0.039731524 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 0.53138 # 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 -2.555959 -1.165538 -0.213168 2 6 0 -1.471329 -1.395165 0.558911 3 6 0 -0.533767 -0.325237 0.910271 4 6 0 -0.811759 1.018590 0.380125 5 6 0 -1.986508 1.183879 -0.479033 6 6 0 -2.821394 0.157733 -0.750360 7 1 0 -3.259270 -1.960081 -0.462355 8 1 0 -1.255679 -2.387200 0.955154 9 1 0 -2.161249 2.181579 -0.883109 10 1 0 -3.702556 0.281942 -1.376383 11 8 0 1.781837 -1.382477 -1.142101 12 16 0 2.039161 -0.273479 -0.290868 13 8 0 1.773673 1.129275 -0.451355 14 6 0 0.039573 2.056651 0.579513 15 1 0 -0.057153 3.000151 0.057450 16 1 0 0.846472 2.054936 1.302937 17 6 0 0.602773 -0.608038 1.607683 18 1 0 1.202835 0.146103 2.101920 19 1 0 0.839801 -1.611644 1.935528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351021 0.000000 3 C 2.461195 1.465340 0.000000 4 C 2.857385 2.508628 1.471124 0.000000 5 C 2.432020 2.827402 2.513574 1.464755 0.000000 6 C 1.452611 2.438925 2.867785 2.461241 1.350418 7 H 1.089971 2.135145 3.461962 3.946209 3.391855 8 H 2.132642 1.089792 2.185146 3.482403 3.917092 9 H 3.436250 3.917718 3.485547 2.183902 1.090513 10 H 2.182418 3.396531 3.954576 3.461889 2.136246 11 O 4.441448 3.671062 3.269864 3.848252 4.607197 12 S 4.681553 3.782043 2.839960 3.201159 4.285476 13 O 4.905978 4.233613 3.048592 2.718101 3.760679 14 C 4.212795 3.768061 2.472147 1.357237 2.446887 15 H 4.865207 4.644369 3.465930 2.144792 2.703529 16 H 4.924080 4.222437 2.779293 2.162249 3.458313 17 C 3.688346 2.453853 1.363116 2.480670 3.777529 18 H 4.605277 3.450730 2.158234 2.790054 4.232045 19 H 4.043154 2.698752 2.143055 3.473480 4.651137 6 7 8 9 10 6 C 0.000000 7 H 2.181700 0.000000 8 H 3.440483 2.491213 0.000000 9 H 2.132925 4.305349 5.007296 0.000000 10 H 1.088016 2.461425 4.306691 2.495510 0.000000 11 O 4.869851 5.119418 3.825500 5.321420 5.736179 12 S 4.901232 5.563039 4.108085 4.901174 5.869766 13 O 4.706160 5.905485 4.849829 4.096019 5.618072 14 C 3.682335 5.301131 4.643985 2.645466 4.580246 15 H 4.046347 5.926858 5.591591 2.445799 4.767966 16 H 4.611794 6.007805 4.926719 3.720379 5.569193 17 C 4.227493 4.585679 2.654252 4.650358 5.313433 18 H 4.932551 5.560746 3.711736 4.936661 6.014973 19 H 4.873299 4.761684 2.440012 5.598175 5.931899 11 12 13 14 15 11 O 0.000000 12 S 1.421510 0.000000 13 O 2.605014 1.436648 0.000000 14 C 4.222208 3.191460 2.220319 0.000000 15 H 4.901860 3.902884 2.666642 1.082634 0.000000 16 H 4.320755 3.063370 2.189541 1.083711 1.805881 17 C 3.090511 2.404088 2.937500 2.911168 3.982180 18 H 3.632557 2.569226 2.794941 2.705752 3.730016 19 H 3.226724 2.861117 3.752595 3.991933 5.059679 16 17 18 19 16 H 0.000000 17 C 2.691410 0.000000 18 H 2.099765 1.083085 0.000000 19 H 3.720756 1.082076 1.802541 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6305069 0.7999884 0.6820072 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9024836178 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.chk" B after Tr= -0.000425 0.000194 0.000307 Rot= 1.000000 -0.000033 0.000039 -0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.627848876678E-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 0.000008494 -0.000141435 -0.000187738 2 6 -0.000033177 -0.000057293 -0.000050895 3 6 -0.000400254 0.000183346 0.000373308 4 6 -0.000631873 0.000321470 0.000415414 5 6 -0.000443163 0.000089766 0.000092794 6 6 -0.000109856 -0.000149701 -0.000177908 7 1 0.000014688 -0.000016838 -0.000032477 8 1 0.000006025 -0.000007840 -0.000017128 9 1 -0.000049143 0.000000940 -0.000002241 10 1 0.000006965 -0.000031141 -0.000037563 11 8 0.000410720 -0.000772038 -0.000268513 12 16 0.002189277 -0.000768045 -0.003006762 13 8 0.003223890 -0.000469186 -0.001406332 14 6 -0.002031830 0.001286568 0.001705648 15 1 -0.000333082 0.000126407 0.000346746 16 1 -0.000110412 0.000065069 -0.000081760 17 6 -0.001493231 0.000303231 0.002086602 18 1 -0.000070864 -0.000003392 0.000018876 19 1 -0.000153174 0.000040113 0.000229930 ------------------------------------------------------------------- Cartesian Forces: Max 0.003223890 RMS 0.000887835 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 = 0.022570634 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 0.79708 # 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 -2.555609 -1.166814 -0.214301 2 6 0 -1.471971 -1.395590 0.558322 3 6 0 -0.535639 -0.324333 0.913424 4 6 0 -0.815308 1.021788 0.383096 5 6 0 -1.990071 1.184278 -0.478497 6 6 0 -2.822071 0.157107 -0.751620 7 1 0 -3.257946 -1.961638 -0.465137 8 1 0 -1.255138 -2.387693 0.953871 9 1 0 -2.165423 2.181774 -0.882887 10 1 0 -3.702201 0.279467 -1.379550 11 8 0 1.783936 -1.386473 -1.143531 12 16 0 2.044699 -0.275125 -0.298496 13 8 0 1.790066 1.126307 -0.458180 14 6 0 0.024787 2.064385 0.590866 15 1 0 -0.082319 3.013282 0.081080 16 1 0 0.844134 2.057742 1.299656 17 6 0 0.591751 -0.605801 1.621331 18 1 0 1.200182 0.149209 2.103216 19 1 0 0.828571 -1.608195 1.952412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350390 0.000000 3 C 2.462075 1.466426 0.000000 4 C 2.859285 2.511101 1.473603 0.000000 5 C 2.432542 2.828274 2.515695 1.465883 0.000000 6 C 1.453437 2.439177 2.869133 2.462184 1.349778 7 H 1.089928 2.134850 3.462969 3.948014 3.391824 8 H 2.132228 1.089837 2.185582 3.484795 3.918007 9 H 3.436902 3.918609 3.487622 2.184282 1.090541 10 H 2.182706 3.396334 3.955934 3.462962 2.135876 11 O 4.443350 3.673870 3.277138 3.858288 4.614559 12 S 4.686686 3.789003 2.851195 3.213439 4.294371 13 O 4.919631 4.246661 3.065055 2.739825 3.780636 14 C 4.212764 3.769983 2.474691 1.354967 2.444950 15 H 4.865965 4.647262 3.469578 2.143486 2.701463 16 H 4.924234 4.223674 2.779790 2.160331 3.457960 17 C 3.686482 2.452082 1.360649 2.482356 3.778818 18 H 4.605297 3.451594 2.157063 2.789696 4.232531 19 H 4.042541 2.698367 2.142164 3.475904 4.653167 6 7 8 9 10 6 C 0.000000 7 H 2.182004 0.000000 8 H 3.440928 2.491254 0.000000 9 H 2.132533 4.305344 5.008226 0.000000 10 H 1.088070 2.460908 4.306589 2.495422 0.000000 11 O 4.873554 5.119727 3.825900 5.328955 5.738358 12 S 4.906892 5.566879 4.113428 4.909480 5.873934 13 O 4.721997 5.917590 4.859563 4.115857 5.633032 14 C 3.680296 5.300975 4.646610 2.642489 4.578090 15 H 4.044424 5.927292 5.595338 2.441303 4.765577 16 H 4.610988 6.008075 4.928326 3.719720 5.568623 17 C 4.226950 4.583864 2.651724 4.652278 5.312909 18 H 4.932409 5.561206 3.712878 4.937147 6.014979 19 H 4.873937 4.761207 2.438554 5.600606 5.932380 11 12 13 14 15 11 O 0.000000 12 S 1.420274 0.000000 13 O 2.604575 1.433300 0.000000 14 C 4.243955 3.216258 2.257586 0.000000 15 H 4.933602 3.934706 2.712435 1.082478 0.000000 16 H 4.326085 3.072086 2.202804 1.083401 1.804523 17 C 3.110501 2.430255 2.959818 2.917739 3.990553 18 H 3.638743 2.580985 2.804181 2.708626 3.733197 19 H 3.247575 2.884896 3.770004 3.998465 5.068497 16 17 18 19 16 H 0.000000 17 C 2.694742 0.000000 18 H 2.101184 1.082793 0.000000 19 H 3.723630 1.081893 1.802583 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6214453 0.7961569 0.6795342 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4965901158 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.chk" B after Tr= -0.000453 0.000205 0.000339 Rot= 1.000000 -0.000033 0.000045 -0.000060 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.675959487705E-02 A.U. after 14 cycles NFock= 13 Conv=0.97D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-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 0.000026075 -0.000170887 -0.000232442 2 6 -0.000054050 -0.000038085 -0.000054797 3 6 -0.000451444 0.000226400 0.000434489 4 6 -0.000711417 0.000375720 0.000482779 5 6 -0.000546616 0.000091178 0.000148230 6 6 -0.000133564 -0.000166951 -0.000200773 7 1 0.000020921 -0.000021756 -0.000041100 8 1 0.000008241 -0.000005434 -0.000018141 9 1 -0.000060230 0.000001993 0.000005861 10 1 0.000007449 -0.000034874 -0.000042968 11 8 0.000458832 -0.000883936 -0.000314633 12 16 0.002421752 -0.000856880 -0.003293203 13 8 0.003501503 -0.000480915 -0.001436960 14 6 -0.002163767 0.001291272 0.001794911 15 1 -0.000345277 0.000122618 0.000362650 16 1 -0.000110153 0.000068529 -0.000058620 17 6 -0.001622673 0.000414751 0.002183467 18 1 -0.000078488 0.000013716 0.000033519 19 1 -0.000167093 0.000053541 0.000247731 ------------------------------------------------------------------- Cartesian Forces: Max 0.003501503 RMS 0.000959363 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 = 0.015866914 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 1.06280 # 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 -2.555208 -1.168138 -0.215701 2 6 0 -1.472623 -1.395845 0.557802 3 6 0 -0.537934 -0.323129 0.916641 4 6 0 -0.819344 1.024899 0.386279 5 6 0 -1.993986 1.184719 -0.477586 6 6 0 -2.822888 0.156320 -0.752929 7 1 0 -3.256220 -1.963474 -0.468432 8 1 0 -1.254470 -2.388003 0.952594 9 1 0 -2.170199 2.182051 -0.882066 10 1 0 -3.701862 0.276856 -1.382912 11 8 0 1.786126 -1.390718 -1.145088 12 16 0 2.050430 -0.276962 -0.306277 13 8 0 1.806657 1.123633 -0.464697 14 6 0 0.010474 2.071706 0.602050 15 1 0 -0.107019 3.025697 0.104503 16 1 0 0.840703 2.060939 1.297595 17 6 0 0.580883 -0.602984 1.634727 18 1 0 1.196590 0.152818 2.105368 19 1 0 0.817000 -1.604065 1.969696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349870 0.000000 3 C 2.462850 1.467354 0.000000 4 C 2.860947 2.513205 1.475688 0.000000 5 C 2.433000 2.828986 2.517452 1.466830 0.000000 6 C 1.454116 2.439354 2.870253 2.463010 1.349258 7 H 1.089886 2.134614 3.463847 3.949591 3.391820 8 H 2.131878 1.089875 2.185960 3.486825 3.918755 9 H 3.437447 3.919333 3.489349 2.184607 1.090562 10 H 2.182935 3.396146 3.957066 3.463888 2.135573 11 O 4.445276 3.676861 3.285077 3.868950 4.622520 12 S 4.691940 3.796108 2.863090 3.226465 4.303854 13 O 4.933566 4.259924 3.081934 2.762207 3.801156 14 C 4.212841 3.771663 2.476883 1.353129 2.443403 15 H 4.866662 4.649772 3.472735 2.142427 2.699754 16 H 4.924349 4.224704 2.780206 2.158618 3.457527 17 C 3.684908 2.450568 1.358572 2.483800 3.779908 18 H 4.605244 3.452248 2.155962 2.789226 4.232759 19 H 4.042002 2.697995 2.141395 3.477972 4.654907 6 7 8 9 10 6 C 0.000000 7 H 2.182256 0.000000 8 H 3.441267 2.491293 0.000000 9 H 2.132198 4.305336 5.008985 0.000000 10 H 1.088119 2.460478 4.306482 2.495318 0.000000 11 O 4.877513 5.119684 3.826235 5.337262 5.740678 12 S 4.912887 5.570561 4.118691 4.918534 5.878327 13 O 4.738297 5.929837 4.869374 4.136402 5.648357 14 C 3.678670 5.300934 4.648867 2.640096 4.576353 15 H 4.042828 5.927693 5.598575 2.437573 4.763552 16 H 4.610220 6.008288 4.929692 3.719021 5.568031 17 C 4.226476 4.582310 2.649550 4.653936 5.312454 18 H 4.932148 5.561533 3.713806 4.937389 6.014841 19 H 4.874468 4.760753 2.437221 5.602730 5.932788 11 12 13 14 15 11 O 0.000000 12 S 1.419125 0.000000 13 O 2.604865 1.430450 0.000000 14 C 4.265421 3.240790 2.294137 0.000000 15 H 4.964897 3.966217 2.757533 1.082338 0.000000 16 H 4.332951 3.082470 2.217494 1.083134 1.803443 17 C 3.130577 2.456289 2.981830 2.923313 3.997765 18 H 3.646303 2.594183 2.814231 2.710898 3.735812 19 H 3.269037 2.909056 3.787615 4.004028 5.076166 16 17 18 19 16 H 0.000000 17 C 2.697712 0.000000 18 H 2.102398 1.082513 0.000000 19 H 3.726196 1.081721 1.802536 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6125180 0.7922270 0.6769852 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0871291539 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.chk" B after Tr= -0.000474 0.000213 0.000363 Rot= 1.000000 -0.000034 0.000050 -0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.725965818827E-02 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.94D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.47D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.80D-08 Max=8.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.62D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.40D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044233 -0.000188970 -0.000272580 2 6 -0.000066301 -0.000013973 -0.000050786 3 6 -0.000495546 0.000264343 0.000469237 4 6 -0.000771848 0.000397609 0.000525129 5 6 -0.000623577 0.000092723 0.000204152 6 6 -0.000154239 -0.000180082 -0.000210381 7 1 0.000027111 -0.000025616 -0.000048489 8 1 0.000010048 -0.000002595 -0.000017845 9 1 -0.000069460 0.000003311 0.000014930 10 1 0.000007072 -0.000036750 -0.000045400 11 8 0.000482734 -0.000937310 -0.000346588 12 16 0.002518174 -0.000914745 -0.003379867 13 8 0.003583997 -0.000464713 -0.001379894 14 6 -0.002151539 0.001223494 0.001776367 15 1 -0.000335499 0.000111314 0.000355088 16 1 -0.000110641 0.000069281 -0.000034779 17 6 -0.001639979 0.000510177 0.002146545 18 1 -0.000084659 0.000028067 0.000045454 19 1 -0.000170079 0.000064436 0.000249708 ------------------------------------------------------------------- Cartesian Forces: Max 0.003583997 RMS 0.000975567 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= -0.0002767714 Current lowest Hessian eigenvalue = 0.0000116715 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 = 0.012440325 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 1.32852 # 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 -2.554723 -1.169524 -0.217381 2 6 0 -1.473286 -1.395940 0.557352 3 6 0 -0.540639 -0.321632 0.919962 4 6 0 -0.823871 1.027965 0.389686 5 6 0 -1.998295 1.185215 -0.476296 6 6 0 -2.823856 0.155391 -0.754274 7 1 0 -3.254048 -1.965597 -0.472284 8 1 0 -1.253682 -2.388131 0.951348 9 1 0 -2.175649 2.182441 -0.880581 10 1 0 -3.701585 0.274112 -1.386411 11 8 0 1.788409 -1.395149 -1.146786 12 16 0 2.056341 -0.278980 -0.314167 13 8 0 1.823469 1.121154 -0.470899 14 6 0 -0.003416 2.078622 0.613028 15 1 0 -0.130970 3.037294 0.127381 16 1 0 0.836277 2.064407 1.296695 17 6 0 0.570182 -0.599593 1.647807 18 1 0 1.192161 0.156986 2.108237 19 1 0 0.805311 -1.599276 1.987097 --------------------------------------------------------------------- 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 2.862400 2.514988 1.477438 0.000000 5 C 2.433402 2.829563 2.518906 1.467626 0.000000 6 C 1.454677 2.439474 2.871184 2.463731 1.348837 7 H 1.089846 2.134426 3.464615 3.950970 3.391835 8 H 2.131581 1.089909 2.186283 3.488539 3.919365 9 H 3.437906 3.919920 3.490786 2.184879 1.090577 10 H 2.183118 3.395969 3.958010 3.464686 2.135325 11 O 4.447190 3.680046 3.293684 3.880237 4.631087 12 S 4.697270 3.803342 2.875621 3.240236 4.313957 13 O 4.947731 4.273366 3.099215 2.785265 3.822305 14 C 4.212979 3.773089 2.478716 1.351632 2.442201 15 H 4.867315 4.651909 3.475399 2.141570 2.698430 16 H 4.924390 4.225484 2.780469 2.157074 3.457061 17 C 3.683582 2.449290 1.356814 2.484994 3.780797 18 H 4.605135 3.452743 2.154918 2.788621 4.232739 19 H 4.041564 2.697688 2.140732 3.479705 4.656383 6 7 8 9 10 6 C 0.000000 7 H 2.182469 0.000000 8 H 3.441526 2.491331 0.000000 9 H 2.131914 4.305330 5.009602 0.000000 10 H 1.088163 2.460124 4.306377 2.495208 0.000000 11 O 4.881725 5.119252 3.826551 5.346379 5.743160 12 S 4.919217 5.574039 4.123869 4.928402 5.882969 13 O 4.755064 5.942156 4.879214 4.157777 5.664086 14 C 3.677393 5.300964 4.650753 2.638227 4.574983 15 H 4.041574 5.928080 5.601307 2.434640 4.761936 16 H 4.609489 6.008409 4.930749 3.718354 5.567441 17 C 4.226049 4.580992 2.647716 4.655324 5.312046 18 H 4.931772 5.561765 3.714587 4.937372 6.014568 19 H 4.874918 4.760372 2.436086 5.604558 5.933148 11 12 13 14 15 11 O 0.000000 12 S 1.418054 0.000000 13 O 2.605731 1.427995 0.000000 14 C 4.286568 3.265053 2.330054 0.000000 15 H 4.995405 3.997120 2.801672 1.082209 0.000000 16 H 4.341162 3.094333 2.233532 1.082906 1.802601 17 C 3.150672 2.482096 3.003433 2.927903 4.003780 18 H 3.655107 2.608623 2.824909 2.712515 3.737732 19 H 3.290801 2.933270 3.805145 4.008620 5.082612 16 17 18 19 16 H 0.000000 17 C 2.700182 0.000000 18 H 2.103214 1.082250 0.000000 19 H 3.728296 1.081559 1.802439 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6037751 0.7882079 0.6743638 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6759120214 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.chk" B after Tr= -0.000488 0.000219 0.000379 Rot= 1.000000 -0.000033 0.000054 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775517877975E-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=8.35D-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 0.000063209 -0.000199010 -0.000305772 2 6 -0.000072553 0.000009536 -0.000042797 3 6 -0.000528914 0.000294020 0.000486532 4 6 -0.000812863 0.000400376 0.000548044 5 6 -0.000679169 0.000094484 0.000254365 6 6 -0.000171228 -0.000187245 -0.000209379 7 1 0.000032907 -0.000028339 -0.000054513 8 1 0.000011387 0.000000191 -0.000016697 9 1 -0.000076942 0.000004723 0.000023936 10 1 0.000005956 -0.000037217 -0.000045346 11 8 0.000488502 -0.000942582 -0.000368809 12 16 0.002518729 -0.000945899 -0.003322511 13 8 0.003538077 -0.000442006 -0.001274997 14 6 -0.002055959 0.001119135 0.001688995 15 1 -0.000312208 0.000097214 0.000331679 16 1 -0.000110024 0.000067615 -0.000013089 17 6 -0.001585853 0.000583185 0.002026473 18 1 -0.000088391 0.000039669 0.000053856 19 1 -0.000164664 0.000072149 0.000240031 ------------------------------------------------------------------- Cartesian Forces: Max 0.003538077 RMS 0.000955470 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 = 0.010546433 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 1.59425 # 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 -2.554125 -1.170980 -0.219348 2 6 0 -1.473959 -1.395888 0.556969 3 6 0 -0.543744 -0.319852 0.923420 4 6 0 -0.828891 1.031018 0.393323 5 6 0 -2.003033 1.185777 -0.474623 6 6 0 -2.824984 0.154340 -0.755638 7 1 0 -3.251394 -1.968007 -0.476730 8 1 0 -1.252776 -2.388083 0.950150 9 1 0 -2.181838 2.182968 -0.878380 10 1 0 -3.701412 0.271242 -1.389983 11 8 0 1.790781 -1.399700 -1.148645 12 16 0 2.062420 -0.281178 -0.322111 13 8 0 1.840520 1.118782 -0.476791 14 6 0 -0.016927 2.085157 0.623751 15 1 0 -0.153983 3.048041 0.149429 16 1 0 0.830952 2.068065 1.296864 17 6 0 0.559668 -0.595650 1.660511 18 1 0 1.186990 0.161738 2.111701 19 1 0 0.793706 -1.593871 2.004347 --------------------------------------------------------------------- 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 2.863668 2.516499 1.478906 0.000000 5 C 2.433757 2.830035 2.520112 1.468295 0.000000 6 C 1.455144 2.439552 2.871959 2.464359 1.348494 7 H 1.089808 2.134275 3.465285 3.952172 3.391867 8 H 2.131331 1.089938 2.186554 3.489984 3.919865 9 H 3.438297 3.920399 3.491983 2.185105 1.090587 10 H 2.183267 3.395805 3.958799 3.465374 2.135123 11 O 4.449058 3.683431 3.302958 3.892138 4.640261 12 S 4.702638 3.810688 2.888761 3.254749 4.324712 13 O 4.962076 4.286957 3.116886 2.809013 3.844138 14 C 4.213149 3.774266 2.480203 1.350404 2.441296 15 H 4.867938 4.653701 3.477597 2.140880 2.697490 16 H 4.924333 4.225995 2.780540 2.155674 3.456598 17 C 3.682469 2.448229 1.355318 2.485942 3.781496 18 H 4.604983 3.453120 2.153922 2.787875 4.232490 19 H 4.041241 2.697481 2.140163 3.481129 4.657626 6 7 8 9 10 6 C 0.000000 7 H 2.182652 0.000000 8 H 3.441724 2.491370 0.000000 9 H 2.131674 4.305329 5.010108 0.000000 10 H 1.088202 2.459833 4.306280 2.495103 0.000000 11 O 4.886183 5.118396 3.826889 5.356328 5.745822 12 S 4.925885 5.577269 4.128950 4.939148 5.887893 13 O 4.772299 5.954482 4.889044 4.180087 5.680251 14 C 3.676406 5.301035 4.652283 2.636817 4.573931 15 H 4.040656 5.928471 5.603566 2.432476 4.760741 16 H 4.608794 6.008416 4.931470 3.717767 5.566870 17 C 4.225652 4.579886 2.646202 4.656451 5.311668 18 H 4.931291 5.561928 3.715272 4.937100 6.014171 19 H 4.875313 4.760100 2.435199 5.606111 5.933481 11 12 13 14 15 11 O 0.000000 12 S 1.417052 0.000000 13 O 2.607032 1.425852 0.000000 14 C 4.307368 3.289055 2.365413 0.000000 15 H 5.024888 4.027219 2.844684 1.082086 0.000000 16 H 4.350538 3.107497 2.250825 1.082715 1.801959 17 C 3.170725 2.507579 3.024553 2.931563 4.008635 18 H 3.665038 2.624118 2.836075 2.713476 3.738912 19 H 3.312585 2.957230 3.822349 4.012283 5.087846 16 17 18 19 16 H 0.000000 17 C 2.702076 0.000000 18 H 2.103523 1.082008 0.000000 19 H 3.729839 1.081407 1.802320 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5952544 0.7841086 0.6716718 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2642903231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.chk" B after Tr= -0.000497 0.000224 0.000388 Rot= 1.000000 -0.000032 0.000056 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.823149172214E-02 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.25D-06 Max=6.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.89D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.89D-08 Max=6.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.34D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.54D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081997 -0.000203054 -0.000330631 2 6 -0.000074450 0.000029814 -0.000033636 3 6 -0.000550298 0.000314467 0.000491095 4 6 -0.000835563 0.000391928 0.000555564 5 6 -0.000716964 0.000096077 0.000296041 6 6 -0.000184484 -0.000188400 -0.000199997 7 1 0.000038046 -0.000029920 -0.000059052 8 1 0.000012327 0.000002665 -0.000015133 9 1 -0.000082716 0.000006004 0.000032154 10 1 0.000004316 -0.000036635 -0.000043389 11 8 0.000480658 -0.000911242 -0.000384854 12 16 0.002454848 -0.000956430 -0.003164500 13 8 0.003410195 -0.000421329 -0.001148615 14 6 -0.001916241 0.001001892 0.001560176 15 1 -0.000282125 0.000083215 0.000299046 16 1 -0.000107825 0.000064363 0.000004773 17 6 -0.001488657 0.000631597 0.001859471 18 1 -0.000089575 0.000048460 0.000058872 19 1 -0.000153487 0.000076529 0.000222613 ------------------------------------------------------------------- Cartesian Forces: Max 0.003410195 RMS 0.000912524 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 = 0.009166817 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 1.85998 # 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 -2.553392 -1.172512 -0.221603 2 6 0 -1.474639 -1.395701 0.556650 3 6 0 -0.547234 -0.317802 0.927033 4 6 0 -0.834400 1.034089 0.397190 5 6 0 -2.008229 1.186414 -0.472562 6 6 0 -2.826284 0.153182 -0.756999 7 1 0 -3.248231 -1.970701 -0.481790 8 1 0 -1.251753 -2.387870 0.949003 9 1 0 -2.188820 2.183649 -0.875429 10 1 0 -3.701385 0.268254 -1.393567 11 8 0 1.793234 -1.404304 -1.150691 12 16 0 2.068663 -0.283561 -0.330049 13 8 0 1.857819 1.116444 -0.482383 14 6 0 -0.030104 2.091353 0.634166 15 1 0 -0.175962 3.057957 0.170420 16 1 0 0.824827 2.071870 1.297974 17 6 0 0.549360 -0.591196 1.672791 18 1 0 1.181166 0.167066 2.115654 19 1 0 0.782357 -1.587914 2.021210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348777 0.000000 3 C 2.464663 1.469398 0.000000 4 C 2.864773 2.517778 1.480137 0.000000 5 C 2.434074 2.830426 2.521119 1.468858 0.000000 6 C 1.455536 2.439601 2.872605 2.464903 1.348216 7 H 1.089773 2.134154 3.465868 3.953219 3.391912 8 H 2.131121 1.089962 2.186781 3.491200 3.920282 9 H 3.438636 3.920797 3.492983 2.185292 1.090592 10 H 2.183390 3.395657 3.959459 3.465965 2.134958 11 O 4.450853 3.687015 3.312887 3.904633 4.650033 12 S 4.708013 3.818125 2.902473 3.269993 4.336149 13 O 4.976556 4.300667 3.134932 2.833456 3.866694 14 C 4.213328 3.775213 2.481375 1.349392 2.440643 15 H 4.868544 4.655190 3.479375 2.140329 2.696905 16 H 4.924174 4.226245 2.780410 2.154399 3.456159 17 C 3.681539 2.447361 1.354038 2.486665 3.782023 18 H 4.604798 3.453409 2.152971 2.786998 4.232041 19 H 4.041038 2.697390 2.139678 3.482276 4.658666 6 7 8 9 10 6 C 0.000000 7 H 2.182810 0.000000 8 H 3.441879 2.491410 0.000000 9 H 2.131473 4.305337 5.010531 0.000000 10 H 1.088238 2.459594 4.306195 2.495007 0.000000 11 O 4.890879 5.117090 3.827278 5.367116 5.748676 12 S 4.932903 5.580218 4.133915 4.950831 5.893133 13 O 4.790000 5.966759 4.898828 4.203415 5.696879 14 C 3.675658 5.301130 4.653491 2.635802 4.573149 15 H 4.040052 5.928879 5.605403 2.431010 4.759948 16 H 4.608132 6.008306 4.931860 3.717289 5.566328 17 C 4.225275 4.578969 2.644980 4.657340 5.311312 18 H 4.930718 5.562043 3.715894 4.936597 6.013665 19 H 4.875669 4.759955 2.434576 5.607415 5.933801 11 12 13 14 15 11 O 0.000000 12 S 1.416115 0.000000 13 O 2.608635 1.423964 0.000000 14 C 4.327804 3.312815 2.400287 0.000000 15 H 5.053201 4.056421 2.886502 1.081969 0.000000 16 H 4.360913 3.121801 2.269269 1.082556 1.801478 17 C 3.190677 2.532644 3.045139 2.934380 4.012421 18 H 3.675982 2.640488 2.847626 2.713828 3.739383 19 H 3.334148 2.980661 3.839030 4.015095 5.091946 16 17 18 19 16 H 0.000000 17 C 2.703385 0.000000 18 H 2.103297 1.081789 0.000000 19 H 3.730804 1.081264 1.802200 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5869844 0.7799381 0.6689100 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8532679016 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.chk" B after Tr= -0.000502 0.000228 0.000390 Rot= 1.000000 -0.000031 0.000058 -0.000071 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.868007410884E-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=5.71D-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 0.000099160 -0.000202318 -0.000346461 2 6 -0.000072915 0.000045940 -0.000025369 3 6 -0.000559538 0.000326029 0.000485193 4 6 -0.000841680 0.000376988 0.000550665 5 6 -0.000739663 0.000096953 0.000328250 6 6 -0.000194347 -0.000184410 -0.000184169 7 1 0.000042324 -0.000030413 -0.000061992 8 1 0.000012983 0.000004717 -0.000013515 9 1 -0.000086835 0.000006955 0.000039157 10 1 0.000002343 -0.000035306 -0.000040073 11 8 0.000462823 -0.000854071 -0.000396934 12 16 0.002350047 -0.000951881 -0.002940157 13 8 0.003232854 -0.000405337 -0.001017229 14 6 -0.001757728 0.000886465 0.001409418 15 1 -0.000250095 0.000070766 0.000262378 16 1 -0.000104094 0.000060382 0.000018125 17 6 -0.001368228 0.000656221 0.001670881 18 1 -0.000088499 0.000054523 0.000061057 19 1 -0.000138910 0.000077797 0.000200776 ------------------------------------------------------------------- Cartesian Forces: Max 0.003232854 RMS 0.000856236 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 = 0.008097304 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 2.12571 # 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 -2.552509 -1.174119 -0.224139 2 6 0 -1.475316 -1.395389 0.556382 3 6 0 -0.551086 -0.315494 0.930804 4 6 0 -0.840387 1.037198 0.401276 5 6 0 -2.013905 1.187132 -0.470113 6 6 0 -2.827767 0.151936 -0.758330 7 1 0 -3.244547 -1.973667 -0.487461 8 1 0 -1.250603 -2.387501 0.947896 9 1 0 -2.196634 2.184492 -0.871709 10 1 0 -3.701545 0.265158 -1.397097 11 8 0 1.795757 -1.408898 -1.152953 12 16 0 2.075063 -0.286136 -0.337911 13 8 0 1.875371 1.114075 -0.487688 14 6 0 -0.042992 2.097260 0.644217 15 1 0 -0.196902 3.067102 0.190196 16 1 0 0.817998 2.075813 1.299870 17 6 0 0.539282 -0.586281 1.684604 18 1 0 1.174774 0.172938 2.120010 19 1 0 0.771402 -1.581486 2.037488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348525 0.000000 3 C 2.465121 1.469886 0.000000 4 C 2.865734 2.518864 1.481172 0.000000 5 C 2.434359 2.830757 2.521962 1.469334 0.000000 6 C 1.455867 2.439632 2.873141 2.465371 1.347989 7 H 1.089740 2.134056 3.466374 3.954131 3.391966 8 H 2.130944 1.089984 2.186968 3.492225 3.920636 9 H 3.438933 3.921134 3.493824 2.185447 1.090594 10 H 2.183491 3.395526 3.960009 3.466471 2.134823 11 O 4.452553 3.690789 3.323439 3.917687 4.660382 12 S 4.713373 3.825623 2.916703 3.285949 4.348293 13 O 4.991133 4.314463 3.153328 2.858585 3.890001 14 C 4.213507 3.775959 2.482272 1.348551 2.440196 15 H 4.869139 4.656422 3.480791 2.139892 2.696626 16 H 4.923919 4.226264 2.780099 2.153238 3.455758 17 C 3.680764 2.446660 1.352939 2.487188 3.782402 18 H 4.604588 3.453630 2.152062 2.786013 4.231430 19 H 4.040951 2.697415 2.139266 3.483183 4.659533 6 7 8 9 10 6 C 0.000000 7 H 2.182948 0.000000 8 H 3.442004 2.491450 0.000000 9 H 2.131307 4.305352 5.010894 0.000000 10 H 1.088270 2.459394 4.306125 2.494922 0.000000 11 O 4.895804 5.115321 3.827733 5.378729 5.751730 12 S 4.940283 5.582865 4.138731 4.963500 5.898729 13 O 4.808166 5.978939 4.908528 4.227823 5.713990 14 C 3.675104 5.301235 4.654421 2.635111 4.572589 15 H 4.039721 5.929310 5.606879 2.430137 4.759508 16 H 4.607504 6.008087 4.931954 3.716930 5.565822 17 C 4.224915 4.578217 2.644016 4.658020 5.310974 18 H 4.930072 5.562124 3.716471 4.935901 6.013072 19 H 4.875999 4.759939 2.434209 5.608498 5.934115 11 12 13 14 15 11 O 0.000000 12 S 1.415239 0.000000 13 O 2.610423 1.422287 0.000000 14 C 4.347869 3.336362 2.434744 0.000000 15 H 5.080287 4.084719 2.927142 1.081858 0.000000 16 H 4.372135 3.137091 2.288742 1.082426 1.801126 17 C 3.210477 2.557202 3.065159 2.936468 4.015275 18 H 3.687833 2.657564 2.859486 2.713657 3.739233 19 H 3.355295 3.003330 3.855037 4.017166 5.095045 16 17 18 19 16 H 0.000000 17 C 2.704154 0.000000 18 H 2.102582 1.081593 0.000000 19 H 3.731232 1.081129 1.802089 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5789877 0.7757060 0.6660783 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4436160853 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.chk" B after Tr= -0.000504 0.000232 0.000386 Rot= 1.000000 -0.000030 0.000058 -0.000073 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.909661662695E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.69D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.98D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.68D-08 Max=5.30D-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 0.000113337 -0.000197674 -0.000353118 2 6 -0.000068468 0.000057924 -0.000019502 3 6 -0.000557122 0.000329674 0.000470107 4 6 -0.000833318 0.000358455 0.000535616 5 6 -0.000749559 0.000096615 0.000351010 6 6 -0.000201439 -0.000176415 -0.000163547 7 1 0.000045589 -0.000029917 -0.000063277 8 1 0.000013509 0.000006329 -0.000012123 9 1 -0.000089378 0.000007445 0.000044723 10 1 0.000000188 -0.000033468 -0.000035860 11 8 0.000438011 -0.000780688 -0.000406169 12 16 0.002221385 -0.000936590 -0.002676699 13 8 0.003028826 -0.000393873 -0.000890365 14 6 -0.001596382 0.000780971 0.001250695 15 1 -0.000219236 0.000060353 0.000225453 16 1 -0.000099177 0.000056333 0.000026997 17 6 -0.001238269 0.000659992 0.001477864 18 1 -0.000085633 0.000058070 0.000061066 19 1 -0.000122863 0.000076465 0.000177128 ------------------------------------------------------------------- Cartesian Forces: Max 0.003028826 RMS 0.000793289 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 = 0.007245469 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 2.39144 # 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 -2.551471 -1.175797 -0.226935 2 6 0 -1.475974 -1.394964 0.556147 3 6 0 -0.555265 -0.312945 0.934713 4 6 0 -0.846830 1.040364 0.405562 5 6 0 -2.020073 1.187933 -0.467278 6 6 0 -2.829450 0.150614 -0.759598 7 1 0 -3.240350 -1.976886 -0.493711 8 1 0 -1.249305 -2.386991 0.946802 9 1 0 -2.205305 2.185495 -0.867217 10 1 0 -3.701937 0.261966 -1.400507 11 8 0 1.798336 -1.413420 -1.155461 12 16 0 2.081617 -0.288911 -0.345630 13 8 0 1.893175 1.111623 -0.492720 14 6 0 -0.055641 2.102941 0.653853 15 1 0 -0.216867 3.075565 0.208659 16 1 0 0.810558 2.079914 1.302378 17 6 0 0.529452 -0.580966 1.695918 18 1 0 1.167896 0.179304 2.124694 19 1 0 0.760941 -1.574673 2.053025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348313 0.000000 3 C 2.465518 1.470300 0.000000 4 C 2.866570 2.519786 1.482044 0.000000 5 C 2.434618 2.831043 2.522672 1.469737 0.000000 6 C 1.456148 2.439651 2.873585 2.465773 1.347803 7 H 1.089710 2.133977 3.466811 3.954924 3.392028 8 H 2.130795 1.090003 2.187122 3.493091 3.920942 9 H 3.439197 3.921426 3.494536 2.185577 1.090593 10 H 2.183576 3.395412 3.960469 3.466904 2.134712 11 O 4.454149 3.694733 3.334563 3.931253 4.671283 12 S 4.718703 3.833147 2.931382 3.302584 4.361161 13 O 5.005778 4.328311 3.172037 2.884374 3.914075 14 C 4.213677 3.776537 2.482944 1.347849 2.439911 15 H 4.869722 4.657438 3.481905 2.139548 2.696590 16 H 4.923585 4.226094 2.779645 2.152180 3.455400 17 C 3.680119 2.446100 1.351991 2.487545 3.782658 18 H 4.604362 3.453796 2.151197 2.784952 4.230697 19 H 4.040964 2.697541 2.138920 3.483888 4.660253 6 7 8 9 10 6 C 0.000000 7 H 2.183069 0.000000 8 H 3.442107 2.491491 0.000000 9 H 2.131169 4.305373 5.011210 0.000000 10 H 1.088300 2.459227 4.306070 2.494848 0.000000 11 O 4.900950 5.113098 3.828246 5.391142 5.754995 12 S 4.948043 5.585206 4.143351 4.977191 5.904720 13 O 4.826795 5.990991 4.918100 4.253350 5.731603 14 C 3.674702 5.301345 4.655120 2.634676 4.572204 15 H 4.039610 5.929758 5.608056 2.429736 4.759355 16 H 4.606908 6.007780 4.931806 3.716681 5.565351 17 C 4.224570 4.577606 2.643270 4.658526 5.310653 18 H 4.929375 5.562179 3.717009 4.935060 6.012416 19 H 4.876307 4.760039 2.434066 5.609393 5.934425 11 12 13 14 15 11 O 0.000000 12 S 1.414424 0.000000 13 O 2.612291 1.420789 0.000000 14 C 4.367567 3.359731 2.468851 0.000000 15 H 5.106158 4.112172 2.966694 1.081752 0.000000 16 H 4.384070 3.153229 2.309118 1.082320 1.800873 17 C 3.230078 2.581168 3.084596 2.937957 4.017355 18 H 3.700492 2.675185 2.871604 2.713079 3.738594 19 H 3.375881 3.025048 3.870266 4.018623 5.097304 16 17 18 19 16 H 0.000000 17 C 2.704473 0.000000 18 H 2.101479 1.081420 0.000000 19 H 3.731212 1.081003 1.801994 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5712829 0.7714221 0.6631769 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0359559281 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.chk" B after Tr= -0.000504 0.000236 0.000378 Rot= 1.000000 -0.000028 0.000058 -0.000075 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.947964046668E-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=6.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=9.80D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.49D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000123510 -0.000189818 -0.000350990 2 6 -0.000061372 0.000066193 -0.000016995 3 6 -0.000544119 0.000326704 0.000446876 4 6 -0.000812854 0.000338127 0.000512339 5 6 -0.000748683 0.000094764 0.000364791 6 6 -0.000206528 -0.000165581 -0.000139500 7 1 0.000047754 -0.000028574 -0.000062935 8 1 0.000014033 0.000007529 -0.000011159 9 1 -0.000090461 0.000007406 0.000048784 10 1 -0.000002060 -0.000031315 -0.000031102 11 8 0.000408818 -0.000699034 -0.000412756 12 16 0.002080768 -0.000913751 -0.002395636 13 8 0.002813978 -0.000385729 -0.000772808 14 6 -0.001441741 0.000688840 0.001093885 15 1 -0.000191263 0.000051901 0.000190749 16 1 -0.000093503 0.000052600 0.000031932 17 6 -0.001108006 0.000647080 0.001291457 18 1 -0.000081505 0.000059462 0.000059506 19 1 -0.000106766 0.000073198 0.000153564 ------------------------------------------------------------------- Cartesian Forces: Max 0.002813978 RMS 0.000728319 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 = 0.006574946 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 2.65717 # 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 -2.550285 -1.177536 -0.229960 2 6 0 -1.476593 -1.394437 0.555916 3 6 0 -0.559728 -0.310171 0.938726 4 6 0 -0.853698 1.043596 0.410017 5 6 0 -2.026740 1.188814 -0.464066 6 6 0 -2.831353 0.149233 -0.760766 7 1 0 -3.235669 -1.980329 -0.500477 8 1 0 -1.247827 -2.386353 0.945675 9 1 0 -2.214840 2.186648 -0.861973 10 1 0 -3.702607 0.258693 -1.403721 11 8 0 1.800959 -1.417818 -1.158238 12 16 0 2.088319 -0.291894 -0.353139 13 8 0 1.911227 1.109046 -0.497489 14 6 0 -0.068100 2.108457 0.663030 15 1 0 -0.235970 3.083445 0.225777 16 1 0 0.802592 2.084209 1.305325 17 6 0 0.519889 -0.575309 1.706708 18 1 0 1.160605 0.186102 2.129646 19 1 0 0.751039 -1.567559 2.067708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348133 0.000000 3 C 2.465860 1.470652 0.000000 4 C 2.867299 2.520574 1.482780 0.000000 5 C 2.434854 2.831291 2.523273 1.470080 0.000000 6 C 1.456389 2.439661 2.873953 2.466118 1.347650 7 H 1.089682 2.133913 3.467188 3.955617 3.392094 8 H 2.130670 1.090019 2.187249 3.493826 3.921210 9 H 3.439433 3.921682 3.495142 2.185688 1.090589 10 H 2.183647 3.395314 3.960853 3.467275 2.134620 11 O 4.455643 3.698812 3.346189 3.945274 4.682700 12 S 4.724000 3.840648 2.946421 3.319850 4.374758 13 O 5.020470 4.342167 3.191004 2.910784 3.938917 14 C 4.213837 3.776982 2.483438 1.347260 2.439746 15 H 4.870288 4.658279 3.482778 2.139279 2.696733 16 H 4.923196 4.225787 2.779094 2.151220 3.455083 17 C 3.679582 2.445655 1.351172 2.487771 3.782817 18 H 4.604124 3.453917 2.150377 2.783854 4.229887 19 H 4.041057 2.697746 2.138629 3.484430 4.660851 6 7 8 9 10 6 C 0.000000 7 H 2.183176 0.000000 8 H 3.442193 2.491531 0.000000 9 H 2.131054 4.305400 5.011491 0.000000 10 H 1.088327 2.459086 4.306028 2.494784 0.000000 11 O 4.906317 5.110449 3.828786 5.404312 5.758488 12 S 4.956201 5.587250 4.147715 4.991919 5.911149 13 O 4.845888 6.002899 4.927490 4.280012 5.749738 14 C 3.674415 5.301454 4.655637 2.634434 4.571950 15 H 4.039663 5.930215 5.608992 2.429685 4.759417 16 H 4.606346 6.007407 4.931479 3.716527 5.564913 17 C 4.224241 4.577112 2.642700 4.658891 5.310348 18 H 4.928648 5.562211 3.717506 4.934126 6.011721 19 H 4.876595 4.760231 2.434101 5.610128 5.934727 11 12 13 14 15 11 O 0.000000 12 S 1.413671 0.000000 13 O 2.614152 1.419447 0.000000 14 C 4.386913 3.382961 2.502671 0.000000 15 H 5.130881 4.138886 3.005299 1.081653 0.000000 16 H 4.396598 3.170088 2.330269 1.082236 1.800697 17 C 3.249442 2.604470 3.103443 2.938978 4.018826 18 H 3.713865 2.693206 2.883938 2.712218 3.737611 19 H 3.395803 3.045675 3.884648 4.019602 5.098895 16 17 18 19 16 H 0.000000 17 C 2.704453 0.000000 18 H 2.100116 1.081269 0.000000 19 H 3.730857 1.080885 1.801918 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5638868 0.7670965 0.6602058 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6308302790 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.chk" B after Tr= -0.000504 0.000239 0.000366 Rot= 1.000000 -0.000027 0.000057 -0.000077 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982950417063E-02 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.62D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.70D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-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 0.000129122 -0.000179389 -0.000341000 2 6 -0.000051842 0.000071287 -0.000018239 3 6 -0.000522124 0.000318489 0.000416742 4 6 -0.000782814 0.000317077 0.000482563 5 6 -0.000738867 0.000091360 0.000370333 6 6 -0.000210412 -0.000152985 -0.000113171 7 1 0.000048791 -0.000026561 -0.000061104 8 1 0.000014654 0.000008376 -0.000010739 9 1 -0.000090227 0.000006846 0.000051378 10 1 -0.000004362 -0.000028998 -0.000026053 11 8 0.000377417 -0.000615425 -0.000416438 12 16 0.001936233 -0.000885496 -0.002113427 13 8 0.002599143 -0.000379442 -0.000666310 14 6 -0.001298868 0.000610493 0.000945674 15 1 -0.000166881 0.000045091 0.000159659 16 1 -0.000087479 0.000049322 0.000033752 17 6 -0.000983368 0.000622113 0.001118161 18 1 -0.000076568 0.000059157 0.000056887 19 1 -0.000091547 0.000068686 0.000131332 ------------------------------------------------------------------- Cartesian Forces: Max 0.002599143 RMS 0.000664439 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 = 0.006075274 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 2.92290 # 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 -2.548966 -1.179323 -0.233171 2 6 0 -1.477143 -1.393817 0.555650 3 6 0 -0.564421 -0.307191 0.942793 4 6 0 -0.860956 1.046902 0.414598 5 6 0 -2.033903 1.189768 -0.460495 6 6 0 -2.833502 0.147807 -0.761791 7 1 0 -3.230552 -1.983963 -0.507668 8 1 0 -1.246123 -2.385604 0.944448 9 1 0 -2.225230 2.187931 -0.856016 10 1 0 -3.703610 0.255355 -1.406661 11 8 0 1.803611 -1.422046 -1.161303 12 16 0 2.095162 -0.295091 -0.360379 13 8 0 1.929522 1.106310 -0.502000 14 6 0 -0.080416 2.113867 0.671719 15 1 0 -0.254354 3.090846 0.241566 16 1 0 0.794173 2.088737 1.308548 17 6 0 0.510604 -0.569368 1.716957 18 1 0 1.152969 0.193273 2.134813 19 1 0 0.741733 -1.560219 2.081469 --------------------------------------------------------------------- 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 2.867937 2.521248 1.483404 0.000000 5 C 2.435069 2.831509 2.523783 1.470376 0.000000 6 C 1.456597 2.439665 2.874258 2.466415 1.347524 7 H 1.089657 2.133860 3.467515 3.956223 3.392162 8 H 2.130563 1.090034 2.187355 3.494451 3.921447 9 H 3.439643 3.921908 3.495660 2.185785 1.090584 10 H 2.183708 3.395230 3.961174 3.467595 2.134544 11 O 4.457048 3.702982 3.358228 3.959683 4.694594 12 S 4.729268 3.848074 2.961719 3.337689 4.389078 13 O 5.035201 4.355988 3.210165 2.937763 3.964521 14 C 4.213984 3.777322 2.483799 1.346762 2.439667 15 H 4.870828 4.658977 3.483463 2.139068 2.696995 16 H 4.922773 4.225390 2.778493 2.150353 3.454804 17 C 3.679132 2.445300 1.350461 2.487899 3.782905 18 H 4.603878 3.453998 2.149606 2.782753 4.229040 19 H 4.041205 2.698003 2.138387 3.484845 4.661347 6 7 8 9 10 6 C 0.000000 7 H 2.183271 0.000000 8 H 3.442266 2.491569 0.000000 9 H 2.130958 4.305430 5.011741 0.000000 10 H 1.088352 2.458966 4.305997 2.494728 0.000000 11 O 4.911910 5.107425 3.829296 5.418182 5.762235 12 S 4.964778 5.589026 4.151747 5.007679 5.918061 13 O 4.865452 6.014665 4.936639 4.307807 5.768424 14 C 3.674211 5.301558 4.656016 2.634329 4.571790 15 H 4.039828 5.930666 5.609737 2.429876 4.759625 16 H 4.605816 6.006991 4.931035 3.716446 5.564503 17 C 4.223929 4.576711 2.642266 4.659150 5.310061 18 H 4.927914 5.562223 3.717959 4.933148 6.011011 19 H 4.876862 4.760487 2.434265 5.610732 5.935017 11 12 13 14 15 11 O 0.000000 12 S 1.412979 0.000000 13 O 2.615936 1.418245 0.000000 14 C 4.405929 3.406089 2.536265 0.000000 15 H 5.154557 4.164988 3.043121 1.081561 0.000000 16 H 4.409618 3.187558 2.352077 1.082169 1.800578 17 C 3.268533 2.627047 3.121698 2.939656 4.019839 18 H 3.727865 2.711496 2.896456 2.711192 3.736425 19 H 3.415003 3.065116 3.898144 4.020227 5.099983 16 17 18 19 16 H 0.000000 17 C 2.704206 0.000000 18 H 2.098626 1.081138 0.000000 19 H 3.730286 1.080775 1.801859 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5568157 0.7627390 0.6571658 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2287513470 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.chk" B after Tr= -0.000504 0.000243 0.000352 Rot= 1.000000 -0.000025 0.000055 -0.000080 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101476965344E-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=1.99D-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 0.000130076 -0.000167030 -0.000324479 2 6 -0.000040184 0.000073763 -0.000023088 3 6 -0.000493094 0.000306339 0.000381263 4 6 -0.000745693 0.000296009 0.000447980 5 6 -0.000721782 0.000086568 0.000368565 6 6 -0.000213760 -0.000139538 -0.000085542 7 1 0.000048749 -0.000024077 -0.000058032 8 1 0.000015432 0.000008934 -0.000010895 9 1 -0.000088840 0.000005832 0.000052613 10 1 -0.000006699 -0.000026638 -0.000020902 11 8 0.000345588 -0.000534413 -0.000416735 12 16 0.001792968 -0.000853243 -0.001842145 13 8 0.002391413 -0.000373770 -0.000570854 14 6 -0.001169852 0.000544564 0.000810174 15 1 -0.000146118 0.000039555 0.000132760 16 1 -0.000081426 0.000046480 0.000033344 17 6 -0.000867791 0.000589498 0.000961237 18 1 -0.000071252 0.000057619 0.000053596 19 1 -0.000077735 0.000063549 0.000111141 ------------------------------------------------------------------- Cartesian Forces: Max 0.002391413 RMS 0.000603635 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 = 0.005745020 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 3.18863 # 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 -2.547541 -1.181144 -0.236516 2 6 0 -1.477593 -1.393116 0.555303 3 6 0 -0.569286 -0.304025 0.946851 4 6 0 -0.868560 1.050281 0.419257 5 6 0 -2.041549 1.190786 -0.456592 6 6 0 -2.835926 0.146350 -0.762627 7 1 0 -3.225066 -1.987749 -0.515175 8 1 0 -1.244139 -2.384762 0.943041 9 1 0 -2.236448 2.189321 -0.849405 10 1 0 -3.705007 0.251967 -1.409237 11 8 0 1.806281 -1.426073 -1.164667 12 16 0 2.102136 -0.298506 -0.367301 13 8 0 1.948054 1.103391 -0.506249 14 6 0 -0.092636 2.119222 0.679900 15 1 0 -0.272166 3.097864 0.256086 16 1 0 0.785361 2.093534 1.311909 17 6 0 0.501607 -0.563190 1.726657 18 1 0 1.145045 0.200764 2.140148 19 1 0 0.733034 -1.552713 2.094272 --------------------------------------------------------------------- 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 2.868497 2.521828 1.483936 0.000000 5 C 2.435264 2.831700 2.524217 1.470631 0.000000 6 C 1.456777 2.439664 2.874510 2.466672 1.347419 7 H 1.089634 2.133817 3.467797 3.956755 3.392231 8 H 2.130471 1.090048 2.187443 3.494986 3.921655 9 H 3.439832 3.922106 3.496104 2.185871 1.090578 10 H 2.183760 3.395156 3.961442 3.467871 2.134480 11 O 4.458388 3.707184 3.370581 3.974407 4.706922 12 S 4.734518 3.855364 2.977167 3.356029 4.404099 13 O 5.049974 4.369725 3.229446 2.965248 3.990869 14 C 4.214119 3.777585 2.484066 1.346339 2.439646 15 H 4.871334 4.659558 3.484004 2.138903 2.697327 16 H 4.922334 4.224943 2.777882 2.149572 3.454558 17 C 3.678753 2.445012 1.349843 2.487959 3.782942 18 H 4.603629 3.454045 2.148884 2.781681 4.228189 19 H 4.041387 2.698291 2.138185 3.485162 4.661760 6 7 8 9 10 6 C 0.000000 7 H 2.183356 0.000000 8 H 3.442327 2.491603 0.000000 9 H 2.130876 4.305460 5.011963 0.000000 10 H 1.088376 2.458865 4.305975 2.494678 0.000000 11 O 4.917747 5.104094 3.829697 5.432690 5.766275 12 S 4.973795 5.590572 4.155360 5.024442 5.925501 13 O 4.885501 6.026309 4.945478 4.336710 5.787694 14 C 3.674064 5.301654 4.656294 2.634316 4.571691 15 H 4.040059 5.931098 5.610332 2.430219 4.759919 16 H 4.605317 6.006550 4.930525 3.716421 5.564118 17 C 4.223637 4.576382 2.641933 4.659330 5.309794 18 H 4.927189 5.562213 3.718362 4.932168 6.010305 19 H 4.877106 4.760781 2.434513 5.611228 5.935289 11 12 13 14 15 11 O 0.000000 12 S 1.412349 0.000000 13 O 2.617595 1.417167 0.000000 14 C 4.424639 3.429149 2.569684 0.000000 15 H 5.177304 4.190614 3.080333 1.081476 0.000000 16 H 4.423047 3.205542 2.374434 1.082115 1.800501 17 C 3.287323 2.648850 3.139358 2.940095 4.020524 18 H 3.742411 2.729944 2.909120 2.710103 3.735152 19 H 3.433450 3.083313 3.910738 4.020607 5.100708 16 17 18 19 16 H 0.000000 17 C 2.703834 0.000000 18 H 2.097124 1.081025 0.000000 19 H 3.729605 1.080674 1.801816 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5500860 0.7583594 0.6540580 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8302336814 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.chk" B after Tr= -0.000505 0.000247 0.000337 Rot= 1.000000 -0.000023 0.000052 -0.000082 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104363412637E-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=2.00D-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=5.09D-06 Max=5.97D-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=9.09D-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 0.000126745 -0.000153389 -0.000303052 2 6 -0.000026925 0.000074129 -0.000030941 3 6 -0.000459090 0.000291462 0.000342218 4 6 -0.000703839 0.000275356 0.000410234 5 6 -0.000698958 0.000080725 0.000360653 6 6 -0.000216993 -0.000125994 -0.000057535 7 1 0.000047724 -0.000021321 -0.000054019 8 1 0.000016366 0.000009277 -0.000011580 9 1 -0.000086488 0.000004468 0.000052673 10 1 -0.000009064 -0.000024325 -0.000015784 11 8 0.000314678 -0.000459046 -0.000413245 12 16 0.001654214 -0.000817910 -0.001589939 13 8 0.002195081 -0.000367786 -0.000485573 14 6 -0.001054872 0.000488967 0.000689401 15 1 -0.000128648 0.000034966 0.000110066 16 1 -0.000075549 0.000043959 0.000031496 17 6 -0.000762964 0.000552923 0.000821724 18 1 -0.000065881 0.000055264 0.000049917 19 1 -0.000065535 0.000058277 0.000093287 ------------------------------------------------------------------- Cartesian Forces: Max 0.002195081 RMS 0.000547048 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 = 0.005575852 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 3.45436 # 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 -2.546041 -1.182981 -0.239940 2 6 0 -1.477909 -1.392344 0.554825 3 6 0 -0.574263 -0.300695 0.950835 4 6 0 -0.876465 1.053730 0.423937 5 6 0 -2.049661 1.191855 -0.452389 6 6 0 -2.838657 0.144876 -0.763224 7 1 0 -3.219290 -1.991647 -0.522879 8 1 0 -1.241812 -2.383847 0.941361 9 1 0 -2.248450 2.190787 -0.842213 10 1 0 -3.706863 0.248548 -1.411359 11 8 0 1.808962 -1.429875 -1.168328 12 16 0 2.109231 -0.302136 -0.373868 13 8 0 1.966815 1.100274 -0.510225 14 6 0 -0.104796 2.124562 0.687571 15 1 0 -0.289546 3.104583 0.269422 16 1 0 0.776207 2.098624 1.315297 17 6 0 0.492905 -0.556814 1.735802 18 1 0 1.136883 0.208534 2.145608 19 1 0 0.724943 -1.545086 2.106113 --------------------------------------------------------------------- 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 2.868989 2.522329 1.484390 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 1.089614 2.133780 3.468042 3.957222 3.392298 8 H 2.130390 1.090060 2.187518 3.495446 3.921837 9 H 3.440001 3.922279 3.496484 2.185951 1.090571 10 H 2.183806 3.395091 3.961668 3.468110 2.134426 11 O 4.459698 3.711358 3.383143 3.989375 4.719640 12 S 4.739766 3.862459 2.992654 3.374795 4.419791 13 O 5.064798 4.383332 3.248767 2.993169 4.017936 14 C 4.214238 3.777789 2.484267 1.345978 2.439661 15 H 4.871799 4.660044 3.484437 2.138772 2.697692 16 H 4.921893 4.224477 2.777289 2.148871 3.454341 17 C 3.678429 2.444775 1.349303 2.487974 3.782944 18 H 4.603377 3.454060 2.148212 2.780660 4.227359 19 H 4.041586 2.698588 2.138016 3.485407 4.662103 6 7 8 9 10 6 C 0.000000 7 H 2.183432 0.000000 8 H 3.442377 2.491633 0.000000 9 H 2.130806 4.305491 5.012158 0.000000 10 H 1.088398 2.458780 4.305958 2.494632 0.000000 11 O 4.923851 5.100539 3.829892 5.447764 5.770658 12 S 4.983273 5.591939 4.158465 5.042162 5.933514 13 O 4.906053 6.037865 4.953937 4.366679 5.807590 14 C 3.673957 5.301739 4.656498 2.634364 4.571632 15 H 4.040321 5.931500 5.610809 2.430651 4.760254 16 H 4.604848 6.006096 4.929987 3.716436 5.563753 17 C 4.223364 4.576109 2.641672 4.659453 5.309547 18 H 4.926486 5.562180 3.718715 4.931214 6.009616 19 H 4.877326 4.761090 2.434808 5.611634 5.935540 11 12 13 14 15 11 O 0.000000 12 S 1.411780 0.000000 13 O 2.619098 1.416203 0.000000 14 C 4.443068 3.452164 2.602970 0.000000 15 H 5.199247 4.215885 3.117092 1.081397 0.000000 16 H 4.436810 3.223954 2.397245 1.082072 1.800454 17 C 3.305785 2.669846 3.156420 2.940377 4.020985 18 H 3.757425 2.748455 2.921889 2.709023 3.733881 19 H 3.451135 3.100239 3.922423 4.020827 5.101180 16 17 18 19 16 H 0.000000 17 C 2.703411 0.000000 18 H 2.095696 1.080928 0.000000 19 H 3.728893 1.080580 1.801788 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5437139 0.7539670 0.6508843 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4358080601 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.chk" B after Tr= -0.000506 0.000252 0.000321 Rot= 1.000000 -0.000022 0.000049 -0.000084 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106978581462E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-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=8.85D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-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 0.000119770 -0.000139074 -0.000278416 2 6 -0.000012700 0.000072892 -0.000040899 3 6 -0.000422189 0.000274840 0.000301454 4 6 -0.000659304 0.000255399 0.000370954 5 6 -0.000671820 0.000074231 0.000347922 6 6 -0.000220272 -0.000112965 -0.000030017 7 1 0.000045877 -0.000018477 -0.000049418 8 1 0.000017405 0.000009492 -0.000012684 9 1 -0.000083364 0.000002891 0.000051764 10 1 -0.000011403 -0.000022131 -0.000010836 11 8 0.000285630 -0.000390951 -0.000405785 12 16 0.001521914 -0.000780202 -0.001361606 13 8 0.002012363 -0.000360969 -0.000409357 14 6 -0.000952991 0.000441590 0.000583744 15 1 -0.000113979 0.000031065 0.000091252 16 1 -0.000069976 0.000041641 0.000028832 17 6 -0.000669315 0.000515111 0.000699240 18 1 -0.000060676 0.000052419 0.000046048 19 1 -0.000054971 0.000053198 0.000077807 ------------------------------------------------------------------- Cartesian Forces: Max 0.002012363 RMS 0.000495211 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 = 0.005557498 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 3.72009 # 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 -2.544502 -1.184819 -0.243390 2 6 0 -1.478056 -1.391512 0.554167 3 6 0 -0.579295 -0.297221 0.954676 4 6 0 -0.884625 1.057242 0.428584 5 6 0 -2.058215 1.192963 -0.447923 6 6 0 -2.841729 0.143396 -0.763536 7 1 0 -3.213306 -1.995617 -0.530659 8 1 0 -1.239081 -2.382878 0.939316 9 1 0 -2.261184 2.192299 -0.834521 10 1 0 -3.709246 0.245114 -1.412937 11 8 0 1.811646 -1.433442 -1.172276 12 16 0 2.116430 -0.305977 -0.380057 13 8 0 1.985797 1.096952 -0.513911 14 6 0 -0.116929 2.129917 0.694734 15 1 0 -0.306614 3.111073 0.281674 16 1 0 0.766752 2.104015 1.318626 17 6 0 0.484500 -0.550268 1.744392 18 1 0 1.128521 0.216551 2.151149 19 1 0 0.717448 -1.537367 2.117004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347637 0.000000 3 C 2.466826 1.471615 0.000000 4 C 2.869422 2.522762 1.484779 0.000000 5 C 2.435603 2.832010 2.524903 1.471053 0.000000 6 C 1.457070 2.439649 2.874892 2.467087 1.347256 7 H 1.089594 2.133748 3.468254 3.957632 3.392363 8 H 2.130320 1.090071 2.187582 3.495842 3.921996 9 H 3.440151 3.922429 3.496811 2.186025 1.090563 10 H 2.183845 3.395033 3.961857 3.468319 2.134379 11 O 4.461017 3.715441 3.395809 4.004515 4.732707 12 S 4.745033 3.869302 3.008077 3.393907 4.436112 13 O 5.079692 4.396762 3.268051 3.021456 4.045689 14 C 4.214340 3.777948 2.484422 1.345669 2.439700 15 H 4.872220 4.660451 3.484789 2.138668 2.698066 16 H 4.921456 4.224011 2.776732 2.148245 3.454149 17 C 3.678149 2.444576 1.348831 2.487960 3.782921 18 H 4.603124 3.454050 2.147591 2.779703 4.226563 19 H 4.041790 2.698883 2.137876 3.485599 4.662387 6 7 8 9 10 6 C 0.000000 7 H 2.183501 0.000000 8 H 3.442419 2.491659 0.000000 9 H 2.130745 4.305521 5.012329 0.000000 10 H 1.088418 2.458709 4.305944 2.494590 0.000000 11 O 4.930253 5.096848 3.829776 5.463335 5.775441 12 S 4.993229 5.593179 4.160975 5.060774 5.942142 13 O 4.927128 6.049375 4.961947 4.397661 5.828154 14 C 3.673874 5.301808 4.656647 2.634453 4.571597 15 H 4.040591 5.931865 5.611192 2.431127 4.760602 16 H 4.604407 6.005640 4.929447 3.716482 5.563408 17 C 4.223111 4.575878 2.641464 4.659533 5.309318 18 H 4.925812 5.562126 3.719019 4.930305 6.008953 19 H 4.877521 4.761401 2.435126 5.611966 5.935768 11 12 13 14 15 11 O 0.000000 12 S 1.411269 0.000000 13 O 2.620432 1.415341 0.000000 14 C 4.461239 3.475148 2.636151 0.000000 15 H 5.220499 4.240904 3.153536 1.081326 0.000000 16 H 4.450843 3.242718 2.420421 1.082037 1.800431 17 C 3.323893 2.690011 3.172878 2.940560 4.021296 18 H 3.772836 2.766949 2.934718 2.707999 3.732668 19 H 3.468059 3.115893 3.933199 4.020947 5.101484 16 17 18 19 16 H 0.000000 17 C 2.702992 0.000000 18 H 2.094396 1.080845 0.000000 19 H 3.728204 1.080495 1.801770 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5377156 0.7495704 0.6476471 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0460186802 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.chk" B after Tr= -0.000509 0.000257 0.000306 Rot= 1.000000 -0.000020 0.000045 -0.000087 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109347386497E-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=1.91D-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 0.000110028 -0.000124625 -0.000252217 2 6 0.000001711 0.000070520 -0.000051907 3 6 -0.000384211 0.000257323 0.000260678 4 6 -0.000613811 0.000236299 0.000331603 5 6 -0.000641661 0.000067497 0.000331804 6 6 -0.000223468 -0.000100895 -0.000003818 7 1 0.000043391 -0.000015688 -0.000044544 8 1 0.000018466 0.000009656 -0.000014068 9 1 -0.000079669 0.000001226 0.000050137 10 1 -0.000013650 -0.000020107 -0.000006168 11 8 0.000258984 -0.000330813 -0.000394527 12 16 0.001397222 -0.000740615 -0.001159176 13 8 0.001843976 -0.000353090 -0.000341145 14 6 -0.000862746 0.000400573 0.000492457 15 1 -0.000101608 0.000027669 0.000075820 16 1 -0.000064743 0.000039426 0.000025772 17 6 -0.000586509 0.000477835 0.000592622 18 1 -0.000055770 0.000049313 0.000042120 19 1 -0.000045931 0.000048495 0.000064556 ------------------------------------------------------------------- Cartesian Forces: Max 0.001843976 RMS 0.000448231 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 = 0.005669316 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 3.98582 # 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 -2.542961 -1.186643 -0.246814 2 6 0 -1.478007 -1.390629 0.553284 3 6 0 -0.584330 -0.293623 0.958313 4 6 0 -0.892998 1.060810 0.433145 5 6 0 -2.067184 1.194098 -0.443230 6 6 0 -2.845173 0.141922 -0.763520 7 1 0 -3.207199 -1.999624 -0.538408 8 1 0 -1.235890 -2.381869 0.936822 9 1 0 -2.274592 2.193831 -0.826408 10 1 0 -3.712215 0.241681 -1.413891 11 8 0 1.814333 -1.436770 -1.176491 12 16 0 2.123720 -0.310018 -0.385857 13 8 0 2.004989 1.093423 -0.517280 14 6 0 -0.129053 2.135303 0.701399 15 1 0 -0.323467 3.117388 0.292943 16 1 0 0.757038 2.109704 1.321828 17 6 0 0.476392 -0.543576 1.752426 18 1 0 1.119996 0.224791 2.156731 19 1 0 0.710533 -1.529576 2.126971 --------------------------------------------------------------------- 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 2.869803 2.523138 1.485115 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 1.089576 2.133722 3.468436 3.957992 3.392425 8 H 2.130257 1.090082 2.187639 3.496185 3.922134 9 H 3.440285 3.922557 3.497090 2.186095 1.090555 10 H 2.183880 3.394981 3.962015 3.468501 2.134340 11 O 4.462385 3.719376 3.408483 4.019761 4.746084 12 S 4.750339 3.875842 3.023343 3.413287 4.453014 13 O 5.094674 4.409976 3.287225 3.050034 4.074091 14 C 4.214426 3.778071 2.484545 1.345403 2.439754 15 H 4.872595 4.660790 3.485077 2.138582 2.698434 16 H 4.921030 4.223556 2.776219 2.147686 3.453983 17 C 3.677905 2.444406 1.348416 2.487929 3.782882 18 H 4.602871 3.454019 2.147018 2.778816 4.225810 19 H 4.041989 2.699168 2.137759 3.485751 4.662622 6 7 8 9 10 6 C 0.000000 7 H 2.183565 0.000000 8 H 3.442452 2.491681 0.000000 9 H 2.130692 4.305550 5.012476 0.000000 10 H 1.088437 2.458649 4.305932 2.494552 0.000000 11 O 4.936984 5.093107 3.829251 5.479337 5.780683 12 S 5.003676 5.594349 4.162815 5.080206 5.951417 13 O 4.948743 6.060882 4.969444 4.429591 5.849427 14 C 3.673808 5.301861 4.656754 2.634570 4.571576 15 H 4.040855 5.932189 5.611500 2.431623 4.760944 16 H 4.603995 6.005184 4.928917 3.716554 5.563083 17 C 4.222876 4.575679 2.641295 4.659581 5.309107 18 H 4.925169 5.562050 3.719281 4.929448 6.008318 19 H 4.877692 4.761703 2.435451 5.612234 5.935971 11 12 13 14 15 11 O 0.000000 12 S 1.410812 0.000000 13 O 2.621600 1.414573 0.000000 14 C 4.479166 3.498101 2.669238 0.000000 15 H 5.241162 4.265748 3.189766 1.081260 0.000000 16 H 4.465081 3.261758 2.443876 1.082009 1.800423 17 C 3.341622 2.709335 3.188722 2.940683 4.021508 18 H 3.788569 2.785361 2.947553 2.707059 3.731543 19 H 3.484228 3.130291 3.943070 4.021007 5.101675 16 17 18 19 16 H 0.000000 17 C 2.702605 0.000000 18 H 2.093251 1.080775 0.000000 19 H 3.727570 1.080416 1.801762 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5321055 0.7451775 0.6443497 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6614123080 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.chk" B after Tr= -0.000512 0.000262 0.000291 Rot= 1.000000 -0.000019 0.000040 -0.000089 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111494032623E-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=2.88D-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 0.000098478 -0.000110499 -0.000225856 2 6 0.000015523 0.000067436 -0.000062960 3 6 -0.000346655 0.000239552 0.000221354 4 6 -0.000568710 0.000218182 0.000293429 5 6 -0.000609665 0.000060864 0.000313683 6 6 -0.000226273 -0.000090064 0.000020334 7 1 0.000040466 -0.000013053 -0.000039674 8 1 0.000019436 0.000009845 -0.000015572 9 1 -0.000075597 -0.000000420 0.000048035 10 1 -0.000015716 -0.000018285 -0.000001870 11 8 0.000234982 -0.000278500 -0.000379879 12 16 0.001280764 -0.000699677 -0.000982653 13 8 0.001689613 -0.000344136 -0.000280082 14 6 -0.000782499 0.000364455 0.000414099 15 1 -0.000091072 0.000024651 0.000063216 16 1 -0.000059842 0.000037245 0.000022562 17 6 -0.000513751 0.000442075 0.000500308 18 1 -0.000051223 0.000046087 0.000038221 19 1 -0.000038260 0.000044240 0.000053306 ------------------------------------------------------------------- Cartesian Forces: Max 0.001689613 RMS 0.000405942 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 = 0.005889937 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 4.25154 # 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 -2.541453 -1.188440 -0.250170 2 6 0 -1.477742 -1.389704 0.552139 3 6 0 -0.589325 -0.289920 0.961694 4 6 0 -0.901543 1.064424 0.437576 5 6 0 -2.076543 1.195247 -0.438343 6 6 0 -2.849013 0.140461 -0.763141 7 1 0 -3.201045 -2.003635 -0.546034 8 1 0 -1.232199 -2.380834 0.933811 9 1 0 -2.288616 2.195358 -0.817940 10 1 0 -3.715821 0.238259 -1.414152 11 8 0 1.817023 -1.439863 -1.180946 12 16 0 2.131085 -0.314245 -0.391266 13 8 0 2.024379 1.089692 -0.520308 14 6 0 -0.141176 2.140728 0.707575 15 1 0 -0.340174 3.123568 0.303322 16 1 0 0.747107 2.115675 1.324843 17 6 0 0.468581 -0.536758 1.759908 18 1 0 1.111340 0.233232 2.162309 19 1 0 0.704180 -1.521724 2.136044 --------------------------------------------------------------------- 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 2.870138 2.523465 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 1.089560 2.133698 3.468594 3.958306 3.392484 8 H 2.130201 1.090093 2.187690 3.496482 3.922255 9 H 3.440404 3.922666 3.497327 2.186162 1.090546 10 H 2.183911 3.394932 3.962145 3.468660 2.134306 11 O 4.463840 3.723114 3.421079 4.035054 4.759740 12 S 4.755705 3.882043 3.038375 3.432862 4.470449 13 O 5.109763 4.422940 3.306222 3.078831 4.103099 14 C 4.214495 3.778164 2.484646 1.345172 2.439817 15 H 4.872924 4.661072 3.485316 2.138512 2.698789 16 H 4.920617 4.223116 2.775755 2.147189 3.453841 17 C 3.677690 2.444258 1.348050 2.487888 3.782831 18 H 4.602619 3.453971 2.146491 2.778000 4.225099 19 H 4.042181 2.699439 2.137661 3.485872 4.662813 6 7 8 9 10 6 C 0.000000 7 H 2.183623 0.000000 8 H 3.442479 2.491701 0.000000 9 H 2.130645 4.305578 5.012602 0.000000 10 H 1.088456 2.458600 4.305921 2.494518 0.000000 11 O 4.944075 5.089397 3.828234 5.495714 5.786436 12 S 5.014621 5.595499 4.163928 5.100384 5.961364 13 O 4.970911 6.072429 4.976375 4.462399 5.871438 14 C 3.673752 5.301894 4.656827 2.634707 4.571564 15 H 4.041106 5.932470 5.611743 2.432124 4.761272 16 H 4.603610 6.004732 4.928403 3.716650 5.562779 17 C 4.222657 4.575506 2.641157 4.659603 5.308911 18 H 4.924557 5.561956 3.719506 4.928643 6.007710 19 H 4.877839 4.761992 2.435775 5.612447 5.936148 11 12 13 14 15 11 O 0.000000 12 S 1.410406 0.000000 13 O 2.622611 1.413887 0.000000 14 C 4.496853 3.521011 2.702222 0.000000 15 H 5.261316 4.290470 3.225853 1.081201 0.000000 16 H 4.479458 3.280996 2.467518 1.081986 1.800426 17 C 3.358946 2.727817 3.203940 2.940772 4.021655 18 H 3.804549 2.803633 2.960338 2.706213 3.730518 19 H 3.499649 3.143463 3.952041 4.021033 5.101793 16 17 18 19 16 H 0.000000 17 C 2.702269 0.000000 18 H 2.092273 1.080717 0.000000 19 H 3.727005 1.080345 1.801760 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5268963 0.7407956 0.6409960 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2825212849 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.chk" B after Tr= -0.000516 0.000267 0.000276 Rot= 1.000000 -0.000017 0.000036 -0.000091 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113441157317E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-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 0.000086037 -0.000097025 -0.000200422 2 6 0.000028038 0.000063994 -0.000073227 3 6 -0.000310677 0.000222009 0.000184579 4 6 -0.000525007 0.000201083 0.000257384 5 6 -0.000576852 0.000054575 0.000294793 6 6 -0.000228288 -0.000080587 0.000041870 7 1 0.000037292 -0.000010633 -0.000035011 8 1 0.000020217 0.000010117 -0.000017056 9 1 -0.000071322 -0.000001977 0.000045682 10 1 -0.000017513 -0.000016676 0.000001994 11 8 0.000213632 -0.000233432 -0.000362471 12 16 0.001172823 -0.000657891 -0.000830619 13 8 0.001548334 -0.000334222 -0.000225498 14 6 -0.000710635 0.000332153 0.000346906 15 1 -0.000081976 0.000021923 0.000052904 16 1 -0.000055237 0.000035067 0.000019328 17 6 -0.000450037 0.000408264 0.000420655 18 1 -0.000047052 0.000042823 0.000034416 19 1 -0.000031776 0.000040435 0.000043792 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548334 RMS 0.000368012 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 = 0.006211493 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 4.51727 # 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 -2.540007 -1.190200 -0.253426 2 6 0 -1.477248 -1.388742 0.550708 3 6 0 -0.594244 -0.286129 0.964779 4 6 0 -0.910224 1.068073 0.441839 5 6 0 -2.086268 1.196403 -0.433285 6 6 0 -2.853268 0.139019 -0.762375 7 1 0 -3.194911 -2.007626 -0.553467 8 1 0 -1.227984 -2.379779 0.930232 9 1 0 -2.303206 2.196862 -0.809171 10 1 0 -3.720101 0.234859 -1.413673 11 8 0 1.819717 -1.442726 -1.185613 12 16 0 2.138511 -0.318640 -0.396292 13 8 0 2.043946 1.085766 -0.522966 14 6 0 -0.153297 2.146191 0.713268 15 1 0 -0.356781 3.129638 0.312888 16 1 0 0.737010 2.121900 1.327611 17 6 0 0.461065 -0.529829 1.766841 18 1 0 1.102584 0.241854 2.167843 19 1 0 0.698369 -1.513825 2.144256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347408 0.000000 3 C 2.467259 1.472042 0.000000 4 C 2.870433 2.523749 1.485656 0.000000 5 C 2.436002 2.832335 2.525593 1.471526 0.000000 6 C 1.457390 2.439605 2.875239 2.467527 1.347089 7 H 1.089544 2.133678 3.468730 3.958579 3.392541 8 H 2.130152 1.090103 2.187736 3.496739 3.922360 9 H 3.440512 3.922759 3.497527 2.186227 1.090537 10 H 2.183939 3.394888 3.962253 3.468801 2.134277 11 O 4.465416 3.726620 3.433527 4.050345 4.773648 12 S 4.761151 3.887883 3.053116 3.452568 4.488371 13 O 5.124969 4.435625 3.324985 3.107778 4.132668 14 C 4.214545 3.778231 2.484728 1.344972 2.439889 15 H 4.873212 4.661305 3.485515 2.138452 2.699129 16 H 4.920216 4.222692 2.775336 2.146747 3.453722 17 C 3.677499 2.444129 1.347727 2.487842 3.782768 18 H 4.602368 3.453911 2.146008 2.777251 4.224429 19 H 4.042362 2.699695 2.137581 3.485971 4.662966 6 7 8 9 10 6 C 0.000000 7 H 2.183677 0.000000 8 H 3.442500 2.491718 0.000000 9 H 2.130605 4.305606 5.012710 0.000000 10 H 1.088473 2.458560 4.305911 2.494488 0.000000 11 O 4.951549 5.085786 3.826663 5.512423 5.792745 12 S 5.026064 5.596674 4.164283 5.121237 5.971998 13 O 4.993631 6.084046 4.982701 4.496018 5.894204 14 C 3.673704 5.301908 4.656869 2.634862 4.571559 15 H 4.041341 5.932708 5.611932 2.432624 4.761584 16 H 4.603255 6.004285 4.927903 3.716769 5.562499 17 C 4.222451 4.575354 2.641044 4.659601 5.308725 18 H 4.923973 5.561847 3.719702 4.927887 6.007128 19 H 4.877963 4.762266 2.436097 5.612609 5.936298 11 12 13 14 15 11 O 0.000000 12 S 1.410045 0.000000 13 O 2.623481 1.413275 0.000000 14 C 4.514295 3.543854 2.735078 0.000000 15 H 5.281019 4.315094 3.261832 1.081146 0.000000 16 H 4.493897 3.300346 2.491243 1.081968 1.800437 17 C 3.375841 2.745464 3.218521 2.940841 4.021759 18 H 3.820701 2.821717 2.973012 2.705462 3.729597 19 H 3.514328 3.155449 3.960117 4.021042 5.101862 16 17 18 19 16 H 0.000000 17 C 2.701988 0.000000 18 H 2.091460 1.080668 0.000000 19 H 3.726513 1.080279 1.801764 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5220978 0.7364309 0.6375904 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9098467178 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.chk" B after Tr= -0.000520 0.000271 0.000262 Rot= 1.000000 -0.000016 0.000031 -0.000093 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115209364876E-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=2.02D-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 0.000073495 -0.000084425 -0.000176663 2 6 0.000038715 0.000060453 -0.000082130 3 6 -0.000277051 0.000205029 0.000151096 4 6 -0.000483362 0.000185011 0.000224088 5 6 -0.000544056 0.000048767 0.000276088 6 6 -0.000229168 -0.000072439 0.000060474 7 1 0.000034041 -0.000008449 -0.000030696 8 1 0.000020729 0.000010501 -0.000018407 9 1 -0.000066983 -0.000003410 0.000043265 10 1 -0.000018964 -0.000015280 0.000005384 11 8 0.000194800 -0.000194781 -0.000343035 12 16 0.001073414 -0.000615755 -0.000700813 13 8 0.001418872 -0.000323508 -0.000176859 14 6 -0.000645725 0.000302871 0.000289099 15 1 -0.000074000 0.000019429 0.000044409 16 1 -0.000050877 0.000032873 0.000016110 17 6 -0.000394327 0.000376501 0.000352080 18 1 -0.000043238 0.000039570 0.000030747 19 1 -0.000026315 0.000037040 0.000035762 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418872 RMS 0.000334023 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 = 0.006625088 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 4.78300 # 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 -2.538650 -1.191916 -0.256559 2 6 0 -1.476523 -1.387747 0.548973 3 6 0 -0.599062 -0.282266 0.967540 4 6 0 -0.919011 1.071748 0.445910 5 6 0 -2.096336 1.197557 -0.428072 6 6 0 -2.857948 0.137600 -0.761204 7 1 0 -3.188849 -2.011575 -0.560660 8 1 0 -1.223240 -2.378706 0.926059 9 1 0 -2.318318 2.198330 -0.800131 10 1 0 -3.725076 0.231486 -1.412422 11 8 0 1.822421 -1.445369 -1.190459 12 16 0 2.145988 -0.323186 -0.400947 13 8 0 2.063667 1.081656 -0.525227 14 6 0 -0.165402 2.151685 0.718475 15 1 0 -0.373308 3.135612 0.321702 16 1 0 0.726805 2.128346 1.330066 17 6 0 0.453840 -0.522810 1.773229 18 1 0 1.093759 0.250633 2.173289 19 1 0 0.693077 -1.505888 2.151639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347349 0.000000 3 C 2.467364 1.472149 0.000000 4 C 2.870692 2.523996 1.485874 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 1.089530 2.133661 3.468847 3.958816 3.392594 8 H 2.130108 1.090113 2.187779 3.496960 3.922451 9 H 3.440609 3.922837 3.497694 2.186290 1.090528 10 H 2.183964 3.394846 3.962338 3.468924 2.134252 11 O 4.467141 3.729876 3.445773 4.065591 4.787792 12 S 4.766694 3.893356 3.067528 3.472352 4.506740 13 O 5.140295 4.448010 3.343465 3.136809 4.162751 14 C 4.214578 3.778273 2.484796 1.344798 2.439967 15 H 4.873458 4.661492 3.485680 2.138400 2.699452 16 H 4.919829 4.222282 2.774959 2.146356 3.453627 17 C 3.677328 2.444017 1.347441 2.487793 3.782696 18 H 4.602120 3.453844 2.145566 2.776565 4.223796 19 H 4.042532 2.699937 2.137514 3.486051 4.663084 6 7 8 9 10 6 C 0.000000 7 H 2.183727 0.000000 8 H 3.442517 2.491734 0.000000 9 H 2.130569 4.305632 5.012802 0.000000 10 H 1.088490 2.458528 4.305901 2.494462 0.000000 11 O 4.959426 5.082329 3.824502 5.529432 5.799641 12 S 5.038004 5.597915 4.163869 5.142705 5.983321 13 O 5.016893 6.095757 4.988395 4.530378 5.917723 14 C 3.673662 5.301901 4.656882 2.635032 4.571561 15 H 4.041559 5.932906 5.612070 2.433120 4.761878 16 H 4.602927 6.003843 4.927414 3.716909 5.562244 17 C 4.222254 4.575221 2.640955 4.659576 5.308547 18 H 4.923415 5.561726 3.719877 4.927172 6.006568 19 H 4.878062 4.762525 2.436417 5.612725 5.936420 11 12 13 14 15 11 O 0.000000 12 S 1.409724 0.000000 13 O 2.624231 1.412729 0.000000 14 C 4.531475 3.566597 2.767761 0.000000 15 H 5.300306 4.339626 3.297707 1.081095 0.000000 16 H 4.508310 3.319713 2.514930 1.081952 1.800453 17 C 3.392282 2.762291 3.232453 2.940899 4.021835 18 H 3.836948 2.839567 2.985516 2.704804 3.728775 19 H 3.528272 3.166296 3.967305 4.021043 5.101899 16 17 18 19 16 H 0.000000 17 C 2.701764 0.000000 18 H 2.090810 1.080629 0.000000 19 H 3.726094 1.080218 1.801772 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5177174 0.7320884 0.6341377 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.5438425605 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.chk" B after Tr= -0.000524 0.000275 0.000247 Rot= 1.000000 -0.000014 0.000026 -0.000094 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116817036122E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.24D-05 Max=7.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.90D-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 0.000061432 -0.000072796 -0.000155017 2 6 0.000047246 0.000056989 -0.000089337 3 6 -0.000246244 0.000188795 0.000121271 4 6 -0.000444158 0.000169920 0.000193852 5 6 -0.000511900 0.000043495 0.000258238 6 6 -0.000228670 -0.000065506 0.000076053 7 1 0.000030844 -0.000006496 -0.000026802 8 1 0.000020924 0.000011008 -0.000019559 9 1 -0.000062684 -0.000004717 0.000040922 10 1 -0.000020024 -0.000014082 0.000008299 11 8 0.000178269 -0.000161639 -0.000322301 12 16 0.000982357 -0.000573744 -0.000590602 13 8 0.001299867 -0.000312154 -0.000133691 14 6 -0.000586534 0.000276040 0.000239013 15 1 -0.000066897 0.000017132 0.000037344 16 1 -0.000046725 0.000030665 0.000012922 17 6 -0.000345630 0.000346721 0.000293143 18 1 -0.000039750 0.000036365 0.000027257 19 1 -0.000021722 0.000034005 0.000028992 ------------------------------------------------------------------- Cartesian Forces: Max 0.001299867 RMS 0.000303532 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 = 0.007145154 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 5.04873 # 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 -2.537401 -1.193582 -0.259559 2 6 0 -1.475572 -1.386719 0.546930 3 6 0 -0.603763 -0.278345 0.969961 4 6 0 -0.927879 1.075440 0.449768 5 6 0 -2.106733 1.198706 -0.422708 6 6 0 -2.863058 0.136206 -0.759621 7 1 0 -3.182901 -2.015467 -0.567589 8 1 0 -1.217976 -2.377613 0.921282 9 1 0 -2.333922 2.199755 -0.790833 10 1 0 -3.730755 0.228144 -1.410384 11 8 0 1.825141 -1.447798 -1.195456 12 16 0 2.153509 -0.327862 -0.405247 13 8 0 2.083513 1.077372 -0.527067 14 6 0 -0.177467 2.157196 0.723187 15 1 0 -0.389758 3.141497 0.329801 16 1 0 0.716562 2.134972 1.332131 17 6 0 0.446901 -0.515716 1.779079 18 1 0 1.084894 0.259545 2.178609 19 1 0 0.688282 -1.497925 2.158225 --------------------------------------------------------------------- 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 2.870918 2.524210 1.486064 0.000000 5 C 2.436213 2.832488 2.525891 1.471770 0.000000 6 C 1.457550 2.439568 2.875364 2.467732 1.347013 7 H 1.089517 2.133647 3.468948 3.959021 3.392644 8 H 2.130070 1.090122 2.187819 3.497150 3.922532 9 H 3.440697 3.922904 3.497831 2.186352 1.090518 10 H 2.183987 3.394807 3.962405 3.469034 2.134232 11 O 4.469038 3.732874 3.457778 4.080761 4.802161 12 S 4.772350 3.898467 3.081590 3.492170 4.525524 13 O 5.155738 4.460079 3.361624 3.165863 4.193300 14 C 4.214593 3.778291 2.484852 1.344646 2.440050 15 H 4.873666 4.661639 3.485817 2.138354 2.699761 16 H 4.919453 4.221883 2.774621 2.146009 3.453555 17 C 3.677173 2.443918 1.347186 2.487742 3.782612 18 H 4.601875 3.453772 2.145161 2.775937 4.223192 19 H 4.042689 2.700167 2.137458 3.486116 4.663169 6 7 8 9 10 6 C 0.000000 7 H 2.183774 0.000000 8 H 3.442531 2.491750 0.000000 9 H 2.130538 4.305659 5.012881 0.000000 10 H 1.088506 2.458503 4.305891 2.494442 0.000000 11 O 4.967718 5.079069 3.821739 5.546726 5.807147 12 S 5.050433 5.599253 4.162699 5.164741 5.995332 13 O 5.040678 6.107569 4.993442 4.565418 5.941982 14 C 3.673625 5.301873 4.656866 2.635216 4.571567 15 H 4.041760 5.933062 5.612163 2.433612 4.762156 16 H 4.602626 6.003406 4.926932 3.717071 5.562015 17 C 4.222064 4.575102 2.640888 4.659528 5.308372 18 H 4.922878 5.561596 3.720037 4.926489 6.006025 19 H 4.878137 4.762769 2.436739 5.612797 5.936512 11 12 13 14 15 11 O 0.000000 12 S 1.409438 0.000000 13 O 2.624878 1.412240 0.000000 14 C 4.548364 3.589196 2.800212 0.000000 15 H 5.319193 4.364052 3.333451 1.081049 0.000000 16 H 4.522597 3.338989 2.538442 1.081940 1.800472 17 C 3.408252 2.778323 3.245726 2.940953 4.021891 18 H 3.853219 2.857148 2.997793 2.704235 3.728047 19 H 3.541488 3.176055 3.973615 4.021041 5.101915 16 17 18 19 16 H 0.000000 17 C 2.701597 0.000000 18 H 2.090316 1.080597 0.000000 19 H 3.725745 1.080163 1.801781 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5137604 0.7277721 0.6306430 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.1849068045 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.chk" B after Tr= -0.000528 0.000279 0.000233 Rot= 1.000000 -0.000013 0.000021 -0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118280338020E-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=2.02D-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 0.000050217 -0.000062166 -0.000135642 2 6 0.000053540 0.000053690 -0.000094768 3 6 -0.000218438 0.000173400 0.000095173 4 6 -0.000407552 0.000155752 0.000166722 5 6 -0.000480787 0.000038754 0.000241641 6 6 -0.000226707 -0.000059627 0.000088719 7 1 0.000027793 -0.000004752 -0.000023350 8 1 0.000020792 0.000011628 -0.000020482 9 1 -0.000058489 -0.000005916 0.000038743 10 1 -0.000020684 -0.000013062 0.000010770 11 8 0.000163807 -0.000133134 -0.000300928 12 16 0.000899274 -0.000532305 -0.000497295 13 8 0.001190036 -0.000300269 -0.000095538 14 6 -0.000532066 0.000251249 0.000195220 15 1 -0.000060476 0.000015005 0.000031391 16 1 -0.000042755 0.000028448 0.000009769 17 6 -0.000303074 0.000318797 0.000242612 18 1 -0.000036559 0.000033228 0.000023957 19 1 -0.000017872 0.000031278 0.000023285 ------------------------------------------------------------------- Cartesian Forces: Max 0.001190036 RMS 0.000276108 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 = 0.007789027 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 5.31446 # 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 -2.536275 -1.195194 -0.262419 2 6 0 -1.474409 -1.385661 0.544579 3 6 0 -0.608340 -0.274379 0.972034 4 6 0 -0.936805 1.079139 0.453404 5 6 0 -2.117446 1.199846 -0.417191 6 6 0 -2.868597 0.134838 -0.757620 7 1 0 -3.177096 -2.019289 -0.574245 8 1 0 -1.212215 -2.376498 0.915903 9 1 0 -2.349996 2.201134 -0.781268 10 1 0 -3.737139 0.224834 -1.407554 11 8 0 1.827884 -1.450020 -1.200577 12 16 0 2.161070 -0.332648 -0.409210 13 8 0 2.103451 1.072928 -0.528461 14 6 0 -0.189462 2.162710 0.727385 15 1 0 -0.406116 3.147289 0.337205 16 1 0 0.706358 2.141733 1.333717 17 6 0 0.440238 -0.508567 1.784400 18 1 0 1.076013 0.268561 2.183768 19 1 0 0.683956 -1.489950 2.164045 --------------------------------------------------------------------- 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 2.871114 2.524394 1.486229 0.000000 5 C 2.436307 2.832551 2.526002 1.471876 0.000000 6 C 1.457618 2.439550 2.875400 2.467814 1.346983 7 H 1.089505 2.133634 3.469034 3.959194 3.392692 8 H 2.130036 1.090131 2.187858 3.497310 3.922604 9 H 3.440777 3.922960 3.497941 2.186411 1.090508 10 H 2.184008 3.394770 3.962453 3.469131 2.134215 11 O 4.471124 3.735619 3.469518 4.095827 4.816753 12 S 4.778136 3.903237 3.095297 3.511991 4.544701 13 O 5.171287 4.471818 3.379427 3.194879 4.224270 14 C 4.214589 3.778285 2.484897 1.344512 2.440140 15 H 4.873837 4.661747 3.485930 2.138312 2.700055 16 H 4.919085 4.221492 2.774318 2.145703 3.453505 17 C 3.677030 2.443833 1.346959 2.487691 3.782516 18 H 4.601634 3.453700 2.144791 2.775362 4.222613 19 H 4.042832 2.700386 2.137412 3.486169 4.663221 6 7 8 9 10 6 C 0.000000 7 H 2.183819 0.000000 8 H 3.442542 2.491766 0.000000 9 H 2.130513 4.305685 5.012948 0.000000 10 H 1.088521 2.458484 4.305882 2.494426 0.000000 11 O 4.976436 5.076040 3.818382 5.564299 5.815278 12 S 5.063348 5.600715 4.160804 5.187311 6.008024 13 O 5.064957 6.119483 4.997836 4.601081 5.966955 14 C 3.673591 5.301822 4.656819 2.635416 4.571579 15 H 4.041945 5.933178 5.612210 2.434104 4.762419 16 H 4.602350 6.002969 4.926449 3.717255 5.561810 17 C 4.221875 4.574996 2.640843 4.659456 5.308194 18 H 4.922357 5.561460 3.720189 4.925831 6.005492 19 H 4.878186 4.762998 2.437066 5.612827 5.936571 11 12 13 14 15 11 O 0.000000 12 S 1.409182 0.000000 13 O 2.625441 1.411802 0.000000 14 C 4.564924 3.611601 2.832353 0.000000 15 H 5.337675 4.388341 3.369017 1.081007 0.000000 16 H 4.536645 3.358056 2.561624 1.081929 1.800493 17 C 3.423738 2.793588 3.258333 2.941007 4.021936 18 H 3.869447 2.874427 3.009787 2.703752 3.727408 19 H 3.553989 3.184784 3.979057 4.021041 5.101919 16 17 18 19 16 H 0.000000 17 C 2.701486 0.000000 18 H 2.089977 1.080571 0.000000 19 H 3.725462 1.080111 1.801793 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5102306 0.7234845 0.6271113 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8333806721 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.chk" B after Tr= -0.000531 0.000282 0.000217 Rot= 1.000000 -0.000011 0.000015 -0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119613377048E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.35D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.78D-09 Max=8.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040031 -0.000052483 -0.000118513 2 6 0.000057676 0.000050587 -0.000098527 3 6 -0.000193598 0.000158856 0.000072649 4 6 -0.000373523 0.000142429 0.000142547 5 6 -0.000450953 0.000034510 0.000226480 6 6 -0.000223349 -0.000054630 0.000098755 7 1 0.000024940 -0.000003189 -0.000020330 8 1 0.000020349 0.000012339 -0.000021166 9 1 -0.000054437 -0.000007031 0.000036776 10 1 -0.000020957 -0.000012195 0.000012841 11 8 0.000151187 -0.000108472 -0.000279468 12 16 0.000823678 -0.000491825 -0.000418350 13 8 0.001088251 -0.000287941 -0.000061940 14 6 -0.000481550 0.000228194 0.000156545 15 1 -0.000054597 0.000013032 0.000026307 16 1 -0.000038949 0.000026240 0.000006640 17 6 -0.000265904 0.000292590 0.000199386 18 1 -0.000033636 0.000030180 0.000020883 19 1 -0.000014659 0.000028812 0.000018484 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088251 RMS 0.000251360 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 = 0.008572594 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 5.58019 # 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 -2.535284 -1.196750 -0.265140 2 6 0 -1.473050 -1.384571 0.541924 3 6 0 -0.612789 -0.270379 0.973759 4 6 0 -0.945773 1.082836 0.456809 5 6 0 -2.128469 1.200976 -0.411508 6 6 0 -2.874565 0.133499 -0.755201 7 1 0 -3.171457 -2.023033 -0.580632 8 1 0 -1.205987 -2.375355 0.909931 9 1 0 -2.366528 2.202466 -0.771414 10 1 0 -3.744223 0.221560 -1.403929 11 8 0 1.830660 -1.452037 -1.205798 12 16 0 2.168673 -0.337527 -0.412853 13 8 0 2.123444 1.068336 -0.529387 14 6 0 -0.201347 2.168205 0.731039 15 1 0 -0.422352 3.152980 0.343916 16 1 0 0.696281 2.148582 1.334721 17 6 0 0.433840 -0.501381 1.789206 18 1 0 1.067140 0.277655 2.188737 19 1 0 0.680070 -1.481974 2.169133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347209 0.000000 3 C 2.467594 1.472398 0.000000 4 C 2.871283 2.524552 1.486373 0.000000 5 C 2.436393 2.832607 2.526091 1.471973 0.000000 6 C 1.457680 2.439531 2.875422 2.467883 1.346956 7 H 1.089493 2.133624 3.469108 3.959340 3.392737 8 H 2.130007 1.090139 2.187895 3.497443 3.922667 9 H 3.440852 3.923009 3.498027 2.186470 1.090498 10 H 2.184028 3.394736 3.962485 3.469217 2.134201 11 O 4.473419 3.738126 3.480981 4.110769 4.831571 12 S 4.784067 3.907691 3.108654 3.531786 4.564255 13 O 5.186924 4.483216 3.396847 3.223799 4.255614 14 C 4.214564 3.778255 2.484932 1.344395 2.440234 15 H 4.873970 4.661818 3.486022 2.138273 2.700337 16 H 4.918721 4.221101 2.774045 2.145434 3.453475 17 C 3.676897 2.443761 1.346755 2.487641 3.782406 18 H 4.601395 3.453629 2.144451 2.774835 4.222051 19 H 4.042962 2.700596 2.137374 3.486211 4.663242 6 7 8 9 10 6 C 0.000000 7 H 2.183861 0.000000 8 H 3.442551 2.491782 0.000000 9 H 2.130491 4.305712 5.013005 0.000000 10 H 1.088535 2.458471 4.305875 2.494415 0.000000 11 O 4.985590 5.073268 3.814453 5.582157 5.824046 12 S 5.076743 5.602327 4.158225 5.210392 6.021391 13 O 5.089696 6.131489 5.001575 4.637313 5.992609 14 C 3.673558 5.301745 4.656741 2.635630 4.571595 15 H 4.042113 5.933252 5.612214 2.434596 4.762668 16 H 4.602095 6.002528 4.925959 3.717460 5.561627 17 C 4.221685 4.574901 2.640821 4.659359 5.308010 18 H 4.921848 5.561319 3.720337 4.925187 6.004965 19 H 4.878208 4.763214 2.437402 5.612814 5.936596 11 12 13 14 15 11 O 0.000000 12 S 1.408953 0.000000 13 O 2.625935 1.411409 0.000000 14 C 4.581107 3.633755 2.864095 0.000000 15 H 5.355732 4.412454 3.404332 1.080967 0.000000 16 H 4.550331 3.376787 2.584304 1.081922 1.800514 17 C 3.438735 2.808123 3.270267 2.941066 4.021975 18 H 3.885572 2.891383 3.021449 2.703354 3.726855 19 H 3.565797 3.192545 3.983644 4.021047 5.101916 16 17 18 19 16 H 0.000000 17 C 2.701432 0.000000 18 H 2.089796 1.080551 0.000000 19 H 3.725244 1.080063 1.801805 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5071312 0.7192271 0.6235477 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4895580360 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.chk" B after Tr= -0.000533 0.000283 0.000201 Rot= 1.000000 -0.000009 0.000010 -0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120828447267E-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=1.81D-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=2.69D-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=9.68D-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 0.000030894 -0.000043677 -0.000103468 2 6 0.000059863 0.000047657 -0.000100823 3 6 -0.000171567 0.000145146 0.000053410 4 6 -0.000341962 0.000129888 0.000121037 5 6 -0.000422490 0.000030720 0.000212793 6 6 -0.000218764 -0.000050351 0.000106528 7 1 0.000022304 -0.000001779 -0.000017707 8 1 0.000019633 0.000013114 -0.000021642 9 1 -0.000050531 -0.000008100 0.000035040 10 1 -0.000020886 -0.000011461 0.000014577 11 8 0.000140215 -0.000086965 -0.000258330 12 16 0.000754974 -0.000452641 -0.000351501 13 8 0.000993614 -0.000275227 -0.000032438 14 6 -0.000434394 0.000206640 0.000122043 15 1 -0.000049159 0.000011203 0.000021910 16 1 -0.000035320 0.000024052 0.000003541 17 6 -0.000233476 0.000267966 0.000162524 18 1 -0.000030957 0.000027245 0.000018049 19 1 -0.000011993 0.000026570 0.000014458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993614 RMS 0.000228947 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 = 0.009521685 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 5.84592 # 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 -2.534440 -1.198246 -0.267727 2 6 0 -1.471514 -1.383451 0.538970 3 6 0 -0.617111 -0.266357 0.975137 4 6 0 -0.954763 1.086520 0.459976 5 6 0 -2.139799 1.202095 -0.405645 6 6 0 -2.880959 0.132188 -0.752359 7 1 0 -3.166002 -2.026689 -0.586761 8 1 0 -1.199328 -2.374179 0.903376 9 1 0 -2.383512 2.203755 -0.761239 10 1 0 -3.752004 0.218326 -1.399505 11 8 0 1.833483 -1.453850 -1.211102 12 16 0 2.176322 -0.342479 -0.416192 13 8 0 2.143453 1.063610 -0.529821 14 6 0 -0.213078 2.173659 0.734110 15 1 0 -0.438426 3.158558 0.349918 16 1 0 0.686426 2.155468 1.335030 17 6 0 0.427694 -0.494178 1.793510 18 1 0 1.058288 0.286797 2.193495 19 1 0 0.676591 -1.474014 2.173523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347172 0.000000 3 C 2.467646 1.472463 0.000000 4 C 2.871426 2.524684 1.486498 0.000000 5 C 2.436473 2.832658 2.526161 1.472062 0.000000 6 C 1.457738 2.439514 2.875429 2.467941 1.346934 7 H 1.089482 2.133616 3.469170 3.959458 3.392779 8 H 2.129983 1.090147 2.187931 3.497551 3.922724 9 H 3.440922 3.923051 3.498089 2.186527 1.090488 10 H 2.184046 3.394703 3.962499 3.469292 2.134190 11 O 4.475940 3.740416 3.492161 4.125566 4.846624 12 S 4.790163 3.911863 3.121676 3.551536 4.584181 13 O 5.202630 4.494264 3.413857 3.252562 4.287288 14 C 4.214516 3.778197 2.484958 1.344291 2.440334 15 H 4.874064 4.661851 3.486096 2.138237 2.700609 16 H 4.918354 4.220706 2.773800 2.145197 3.453464 17 C 3.676771 2.443700 1.346571 2.487591 3.782280 18 H 4.601158 3.453560 2.144140 2.774351 4.221499 19 H 4.043077 2.700800 2.137342 3.486244 4.663231 6 7 8 9 10 6 C 0.000000 7 H 2.183901 0.000000 8 H 3.442560 2.491800 0.000000 9 H 2.130474 4.305739 5.013055 0.000000 10 H 1.088548 2.458463 4.305868 2.494410 0.000000 11 O 4.995190 5.070779 3.809982 5.600312 5.833466 12 S 5.090620 5.604114 4.155007 5.233971 6.035434 13 O 5.114859 6.143574 5.004661 4.674066 6.018909 14 C 3.673525 5.301640 4.656627 2.635861 4.571613 15 H 4.042264 5.933281 5.612172 2.435094 4.762904 16 H 4.601857 6.002076 4.925454 3.717687 5.561462 17 C 4.221489 4.574815 2.640823 4.659234 5.307813 18 H 4.921344 5.561175 3.720488 4.924548 6.004436 19 H 4.878200 4.763417 2.437754 5.612757 5.936582 11 12 13 14 15 11 O 0.000000 12 S 1.408746 0.000000 13 O 2.626372 1.411055 0.000000 14 C 4.596856 3.655596 2.895335 0.000000 15 H 5.373328 4.436338 3.439309 1.080931 0.000000 16 H 4.563519 3.395042 2.606290 1.081916 1.800535 17 C 3.453246 2.821967 3.281523 2.941134 4.022014 18 H 3.901545 2.907999 3.032733 2.703040 3.726384 19 H 3.576939 3.199405 3.987391 4.021062 5.101913 16 17 18 19 16 H 0.000000 17 C 2.701438 0.000000 18 H 2.089779 1.080536 0.000000 19 H 3.725091 1.080018 1.801817 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5044667 0.7150006 0.6199569 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1537055340 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.chk" B after Tr= -0.000534 0.000284 0.000184 Rot= 1.000000 -0.000007 0.000005 -0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121936326107E-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 0.000022733 -0.000035637 -0.000090282 2 6 0.000060378 0.000044862 -0.000101930 3 6 -0.000152088 0.000132205 0.000037081 4 6 -0.000312696 0.000118093 0.000101871 5 6 -0.000395399 0.000027348 0.000200517 6 6 -0.000213204 -0.000046685 0.000112444 7 1 0.000019885 -0.000000498 -0.000015436 8 1 0.000018685 0.000013939 -0.000021942 9 1 -0.000046774 -0.000009145 0.000033545 10 1 -0.000020516 -0.000010841 0.000016046 11 8 0.000130714 -0.000068069 -0.000237842 12 16 0.000692562 -0.000414991 -0.000294754 13 8 0.000905429 -0.000262174 -0.000006582 14 6 -0.000390183 0.000186407 0.000090961 15 1 -0.000044083 0.000009504 0.000018059 16 1 -0.000031889 0.000021902 0.000000478 17 6 -0.000205252 0.000244827 0.000131208 18 1 -0.000028506 0.000024436 0.000015467 19 1 -0.000009796 0.000024515 0.000011092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905429 RMS 0.000208587 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 = 0.010662318 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 6.11165 # 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 -2.533756 -1.199680 -0.270183 2 6 0 -1.469823 -1.382301 0.535720 3 6 0 -0.621311 -0.262326 0.976173 4 6 0 -0.963759 1.090182 0.462896 5 6 0 -2.151433 1.203204 -0.399580 6 6 0 -2.887782 0.130910 -0.749086 7 1 0 -3.160751 -2.030248 -0.592647 8 1 0 -1.192272 -2.372969 0.896245 9 1 0 -2.400949 2.205002 -0.750700 10 1 0 -3.760485 0.215135 -1.394270 11 8 0 1.836365 -1.455455 -1.216472 12 16 0 2.184023 -0.347486 -0.419241 13 8 0 2.163434 1.058765 -0.529736 14 6 0 -0.224601 2.179048 0.736547 15 1 0 -0.454284 3.164005 0.355178 16 1 0 0.676893 2.162338 1.334516 17 6 0 0.421780 -0.486976 1.797330 18 1 0 1.049468 0.295957 2.198025 19 1 0 0.673481 -1.466084 2.177254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347139 0.000000 3 C 2.467687 1.472520 0.000000 4 C 2.871544 2.524793 1.486608 0.000000 5 C 2.436548 2.832705 2.526212 1.472144 0.000000 6 C 1.457791 2.439497 2.875421 2.467989 1.346914 7 H 1.089472 2.133609 3.469222 3.959550 3.392817 8 H 2.129963 1.090154 2.187967 3.497632 3.922775 9 H 3.440987 3.923087 3.498129 2.186584 1.090478 10 H 2.184065 3.394672 3.962497 3.469358 2.134182 11 O 4.478709 3.742513 3.503058 4.140198 4.861925 12 S 4.796445 3.915786 3.134378 3.571216 4.604476 13 O 5.218385 4.504948 3.430429 3.281104 4.319246 14 C 4.214440 3.778110 2.484976 1.344198 2.440439 15 H 4.874118 4.661847 3.486155 2.138202 2.700873 16 H 4.917976 4.220300 2.773578 2.144989 3.453470 17 C 3.676649 2.443651 1.346405 2.487542 3.782135 18 H 4.600921 3.453496 2.143853 2.773906 4.220950 19 H 4.043178 2.701000 2.137315 3.486270 4.663187 6 7 8 9 10 6 C 0.000000 7 H 2.183939 0.000000 8 H 3.442569 2.491820 0.000000 9 H 2.130461 4.305766 5.013097 0.000000 10 H 1.088561 2.458460 4.305864 2.494411 0.000000 11 O 5.005254 5.068601 3.805003 5.618782 5.843561 12 S 5.104984 5.606101 4.151199 5.258043 6.050156 13 O 5.140410 6.155722 5.007094 4.711292 6.045820 14 C 3.673488 5.301501 4.656474 2.636109 4.571631 15 H 4.042398 5.933262 5.612082 2.435602 4.763125 16 H 4.601631 6.001604 4.924923 3.717937 5.561312 17 C 4.221282 4.574736 2.640850 4.659077 5.307599 18 H 4.920838 5.561028 3.720645 4.923902 6.003896 19 H 4.878161 4.763609 2.438126 5.612655 5.936525 11 12 13 14 15 11 O 0.000000 12 S 1.408559 0.000000 13 O 2.626763 1.410736 0.000000 14 C 4.612101 3.677049 2.925955 0.000000 15 H 5.390414 4.459927 3.473838 1.080896 0.000000 16 H 4.576061 3.412670 2.627377 1.081913 1.800555 17 C 3.467277 2.835163 3.292098 2.941216 4.022058 18 H 3.917326 2.924264 3.043596 2.702813 3.725997 19 H 3.587449 3.205430 3.990315 4.021091 5.101915 16 17 18 19 16 H 0.000000 17 C 2.701507 0.000000 18 H 2.089937 1.080524 0.000000 19 H 3.725005 1.079976 1.801828 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5022434 0.7108052 0.6163435 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8260896492 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.chk" B after Tr= -0.000535 0.000284 0.000166 Rot= 1.000000 -0.000005 -0.000001 -0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122946579241E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.25D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=7.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.76D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.53D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015437 -0.000028273 -0.000078707 2 6 0.000059500 0.000042164 -0.000102126 3 6 -0.000134890 0.000119977 0.000023258 4 6 -0.000285552 0.000107030 0.000084707 5 6 -0.000369634 0.000024365 0.000189573 6 6 -0.000206947 -0.000043540 0.000116914 7 1 0.000017660 0.000000675 -0.000013469 8 1 0.000017551 0.000014802 -0.000022115 9 1 -0.000043149 -0.000010194 0.000032272 10 1 -0.000019888 -0.000010324 0.000017316 11 8 0.000122532 -0.000051334 -0.000218224 12 16 0.000635851 -0.000379049 -0.000246415 13 8 0.000823199 -0.000248844 0.000016043 14 6 -0.000348618 0.000167346 0.000062727 15 1 -0.000039327 0.000007937 0.000014651 16 1 -0.000028690 0.000019798 -0.000002556 17 6 -0.000180758 0.000223078 0.000104715 18 1 -0.000026272 0.000021765 0.000013142 19 1 -0.000008005 0.000022624 0.000008294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823199 RMS 0.000190054 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 = 0.012026596 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 6.37738 # 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 -2.533246 -1.201050 -0.272511 2 6 0 -1.467996 -1.381125 0.532175 3 6 0 -0.625392 -0.258300 0.976867 4 6 0 -0.972741 1.093809 0.465558 5 6 0 -2.163373 1.204301 -0.393289 6 6 0 -2.895040 0.129668 -0.745370 7 1 0 -3.155724 -2.033702 -0.598303 8 1 0 -1.184853 -2.371724 0.888536 9 1 0 -2.418837 2.206210 -0.739749 10 1 0 -3.769672 0.211998 -1.388201 11 8 0 1.839323 -1.456845 -1.221898 12 16 0 2.191781 -0.352530 -0.422010 13 8 0 2.183342 1.053820 -0.529103 14 6 0 -0.235854 2.184342 0.738288 15 1 0 -0.469861 3.169298 0.359646 16 1 0 0.667793 2.169136 1.333037 17 6 0 0.416080 -0.479798 1.800684 18 1 0 1.040686 0.305104 2.202320 19 1 0 0.670700 -1.458203 2.180361 --------------------------------------------------------------------- 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 2.871637 2.524879 1.486704 0.000000 5 C 2.436617 2.832748 2.526245 1.472220 0.000000 6 C 1.457841 2.439482 2.875400 2.468025 1.346898 7 H 1.089463 2.133604 3.469264 3.959614 3.392853 8 H 2.129947 1.090160 2.188004 3.497688 3.922822 9 H 3.441050 3.923120 3.498146 2.186640 1.090467 10 H 2.184083 3.394643 3.962477 3.469414 2.134177 11 O 4.481755 3.744444 3.513672 4.154641 4.877485 12 S 4.802938 3.919496 3.146776 3.590804 4.625140 13 O 5.234165 4.515256 3.446533 3.309351 4.351439 14 C 4.214333 3.777991 2.484987 1.344115 2.440548 15 H 4.874128 4.661802 3.486199 2.138168 2.701131 16 H 4.917579 4.219873 2.773379 2.144807 3.453492 17 C 3.676529 2.443613 1.346254 2.487493 3.781968 18 H 4.600682 3.453438 2.143589 2.773496 4.220395 19 H 4.043263 2.701199 2.137292 3.486289 4.663107 6 7 8 9 10 6 C 0.000000 7 H 2.183976 0.000000 8 H 3.442579 2.491843 0.000000 9 H 2.130453 4.305794 5.013134 0.000000 10 H 1.088573 2.458463 4.305861 2.494419 0.000000 11 O 5.015804 5.066767 3.799550 5.637585 5.854358 12 S 5.119846 5.608318 4.146847 5.282605 6.065570 13 O 5.166313 6.167917 5.008871 4.748939 6.073309 14 C 3.673445 5.301322 4.656277 2.636377 4.571648 15 H 4.042513 5.933190 5.611940 2.436127 4.763333 16 H 4.601411 6.001100 4.924357 3.718212 5.561170 17 C 4.221061 4.574663 2.640906 4.658883 5.307361 18 H 4.920324 5.560878 3.720815 4.923237 6.003336 19 H 4.878087 4.763790 2.438526 5.612504 5.936422 11 12 13 14 15 11 O 0.000000 12 S 1.408388 0.000000 13 O 2.627118 1.410447 0.000000 14 C 4.626762 3.698030 2.955820 0.000000 15 H 5.406922 4.483146 3.507793 1.080865 0.000000 16 H 4.587800 3.429508 2.647335 1.081913 1.800575 17 C 3.480840 2.847751 3.301986 2.941317 4.022112 18 H 3.932881 2.940172 3.053999 2.702680 3.725695 19 H 3.597367 3.210691 3.992436 4.021138 5.101926 16 17 18 19 16 H 0.000000 17 C 2.701648 0.000000 18 H 2.090291 1.080516 0.000000 19 H 3.724990 1.079936 1.801839 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5004703 0.7066407 0.6127125 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5070095745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.chk" B after Tr= -0.000534 0.000282 0.000147 Rot= 1.000000 -0.000003 -0.000007 -0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123867844950E-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=2.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.26D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.15D-08 Max=6.88D-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 0.000008871 -0.000021493 -0.000068491 2 6 0.000057489 0.000039523 -0.000101687 3 6 -0.000119711 0.000108420 0.000011593 4 6 -0.000260342 0.000096716 0.000069235 5 6 -0.000345132 0.000021757 0.000179869 6 6 -0.000200268 -0.000040866 0.000120294 7 1 0.000015614 0.000001746 -0.000011770 8 1 0.000016268 0.000015698 -0.000022204 9 1 -0.000039641 -0.000011260 0.000031215 10 1 -0.000019042 -0.000009903 0.000018455 11 8 0.000115546 -0.000036391 -0.000199616 12 16 0.000584293 -0.000344974 -0.000205081 13 8 0.000746577 -0.000235286 0.000035827 14 6 -0.000309504 0.000149313 0.000036874 15 1 -0.000034854 0.000006494 0.000011606 16 1 -0.000025777 0.000017748 -0.000005560 17 6 -0.000159573 0.000202652 0.000082386 18 1 -0.000024244 0.000019234 0.000011063 19 1 -0.000006568 0.000020870 0.000005989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746577 RMS 0.000173175 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 = 0.013649138 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 6.64310 # 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 -2.532929 -1.202351 -0.274713 2 6 0 -1.466055 -1.379927 0.528333 3 6 0 -0.629357 -0.254296 0.977220 4 6 0 -0.981684 1.097385 0.467946 5 6 0 -2.175618 1.205386 -0.386745 6 6 0 -2.902742 0.128467 -0.741190 7 1 0 -3.150948 -2.037038 -0.603740 8 1 0 -1.177106 -2.370446 0.880243 9 1 0 -2.437176 2.207384 -0.728334 10 1 0 -3.779581 0.208926 -1.381262 11 8 0 1.842376 -1.458008 -1.227368 12 16 0 2.199605 -0.357592 -0.424504 13 8 0 2.203125 1.048794 -0.527892 14 6 0 -0.246770 2.189510 0.739258 15 1 0 -0.485079 3.174413 0.363256 16 1 0 0.659243 2.175802 1.330439 17 6 0 0.410571 -0.472669 1.803590 18 1 0 1.031941 0.314204 2.206373 19 1 0 0.668202 -1.450392 2.182883 --------------------------------------------------------------------- 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 2.871705 2.524943 1.486787 0.000000 5 C 2.436683 2.832789 2.526261 1.472291 0.000000 6 C 1.457888 2.439469 2.875363 2.468051 1.346883 7 H 1.089454 2.133600 3.469297 3.959650 3.392885 8 H 2.129935 1.090165 2.188041 3.497718 3.922864 9 H 3.441110 3.923148 3.498141 2.186696 1.090456 10 H 2.184101 3.394615 3.962439 3.469461 2.134173 11 O 4.485109 3.746238 3.524002 4.168864 4.893321 12 S 4.809670 3.923025 3.158880 3.610266 4.646171 13 O 5.249948 4.525172 3.462133 3.337223 4.383815 14 C 4.214188 3.777833 2.484992 1.344041 2.440664 15 H 4.874090 4.661714 3.486232 2.138135 2.701386 16 H 4.917153 4.219416 2.773199 2.144649 3.453530 17 C 3.676407 2.443588 1.346115 2.487446 3.781774 18 H 4.600437 3.453387 2.143344 2.773119 4.219823 19 H 4.043333 2.701399 2.137272 3.486302 4.662989 6 7 8 9 10 6 C 0.000000 7 H 2.184012 0.000000 8 H 3.442591 2.491871 0.000000 9 H 2.130449 4.305823 5.013166 0.000000 10 H 1.088584 2.458470 4.305861 2.494435 0.000000 11 O 5.026869 5.065320 3.793657 5.656739 5.865897 12 S 5.135219 5.610800 4.141994 5.307650 6.081693 13 O 5.192530 6.180146 5.009991 4.786951 6.101344 14 C 3.673392 5.301094 4.656029 2.636669 4.571660 15 H 4.042608 5.933056 5.611741 2.436677 4.763528 16 H 4.601191 6.000552 4.923741 3.718515 5.561033 17 C 4.220819 4.574594 2.640994 4.658647 5.307093 18 H 4.919792 5.560723 3.721002 4.922541 6.002746 19 H 4.877975 4.763961 2.438961 5.612298 5.936265 11 12 13 14 15 11 O 0.000000 12 S 1.408232 0.000000 13 O 2.627443 1.410185 0.000000 14 C 4.640747 3.718443 2.984776 0.000000 15 H 5.422771 4.505902 3.541023 1.080835 0.000000 16 H 4.598560 3.445377 2.665917 1.081916 1.800595 17 C 3.493947 2.859770 3.311179 2.941444 4.022183 18 H 3.948179 2.955717 3.063903 2.702647 3.725484 19 H 3.606737 3.215256 3.993773 4.021208 5.101953 16 17 18 19 16 H 0.000000 17 C 2.701871 0.000000 18 H 2.090864 1.080510 0.000000 19 H 3.725054 1.079898 1.801848 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4991605 0.7025074 0.6090690 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1968341296 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.chk" B after Tr= -0.000534 0.000279 0.000127 Rot= 1.000000 -0.000001 -0.000012 -0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124708081628E-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=1.46D-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 0.000002922 -0.000015215 -0.000059413 2 6 0.000054563 0.000036905 -0.000100851 3 6 -0.000106296 0.000097481 0.000001730 4 6 -0.000236930 0.000087218 0.000055190 5 6 -0.000321825 0.000019532 0.000171346 6 6 -0.000193402 -0.000038643 0.000122881 7 1 0.000013711 0.000002728 -0.000010290 8 1 0.000014869 0.000016632 -0.000022248 9 1 -0.000036232 -0.000012355 0.000030362 10 1 -0.000018004 -0.000009576 0.000019529 11 8 0.000109647 -0.000022946 -0.000182107 12 16 0.000537400 -0.000312879 -0.000169580 13 8 0.000675330 -0.000221558 0.000053117 14 6 -0.000272732 0.000132171 0.000013052 15 1 -0.000030641 0.000005173 0.000008863 16 1 -0.000023208 0.000015752 -0.000008553 17 6 -0.000141331 0.000183494 0.000063652 18 1 -0.000022413 0.000016853 0.000009219 19 1 -0.000005430 0.000019234 0.000004103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675330 RMS 0.000157820 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 = 0.015579697 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 6.90882 # 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 -2.532826 -1.203579 -0.276786 2 6 0 -1.464023 -1.378713 0.524188 3 6 0 -0.633211 -0.250333 0.977227 4 6 0 -0.990560 1.100893 0.470038 5 6 0 -2.188165 1.206461 -0.379923 6 6 0 -2.910900 0.127315 -0.736519 7 1 0 -3.146456 -2.040243 -0.608965 8 1 0 -1.169063 -2.369141 0.871349 9 1 0 -2.455959 2.208527 -0.716402 10 1 0 -3.790236 0.205934 -1.373405 11 8 0 1.845544 -1.458928 -1.232873 12 16 0 2.207497 -0.362651 -0.426725 13 8 0 2.222726 1.043711 -0.526067 14 6 0 -0.257267 2.194514 0.739371 15 1 0 -0.499847 3.179317 0.365926 16 1 0 0.651369 2.182270 1.326557 17 6 0 0.405233 -0.465617 1.806066 18 1 0 1.023231 0.323216 2.210187 19 1 0 0.665940 -1.442679 2.184858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347061 0.000000 3 C 2.467745 1.472662 0.000000 4 C 2.871746 2.524984 1.486860 0.000000 5 C 2.436744 2.832829 2.526259 1.472357 0.000000 6 C 1.457935 2.439458 2.875311 2.468064 1.346871 7 H 1.089445 2.133598 3.469320 3.959655 3.392914 8 H 2.129929 1.090170 2.188080 3.497721 3.922904 9 H 3.441169 3.923174 3.498112 2.186753 1.090445 10 H 2.184119 3.394588 3.962380 3.469498 2.134172 11 O 4.488812 3.747923 3.534044 4.182831 4.909443 12 S 4.816670 3.926408 3.170697 3.629561 4.667563 13 O 5.265713 4.534676 3.477185 3.364625 4.416311 14 C 4.213998 3.777633 2.484992 1.343973 2.440785 15 H 4.873998 4.661578 3.486255 2.138102 2.701642 16 H 4.916684 4.218919 2.773037 2.144511 3.453582 17 C 3.676282 2.443577 1.345988 2.487400 3.781547 18 H 4.600183 3.453344 2.143117 2.772770 4.219224 19 H 4.043386 2.701603 2.137254 3.486310 4.662827 6 7 8 9 10 6 C 0.000000 7 H 2.184047 0.000000 8 H 3.442604 2.491904 0.000000 9 H 2.130451 4.305854 5.013193 0.000000 10 H 1.088594 2.458481 4.305865 2.494459 0.000000 11 O 5.038481 5.064311 3.787359 5.676258 5.878225 12 S 5.151119 5.613585 4.136684 5.333170 6.098548 13 O 5.219021 6.192395 5.010445 4.825259 6.129891 14 C 3.673326 5.300809 4.655720 2.636990 4.571667 15 H 4.042682 5.932853 5.611478 2.437261 4.763710 16 H 4.600965 5.999944 4.923061 3.718852 5.560894 17 C 4.220549 4.574528 2.641118 4.658359 5.306785 18 H 4.919231 5.560561 3.721213 4.921797 6.002112 19 H 4.877818 4.764125 2.439441 5.612029 5.936047 11 12 13 14 15 11 O 0.000000 12 S 1.408087 0.000000 13 O 2.627745 1.409948 0.000000 14 C 4.653945 3.738173 3.012648 0.000000 15 H 5.437861 4.528084 3.573356 1.080806 0.000000 16 H 4.608152 3.460081 2.682853 1.081923 1.800614 17 C 3.506610 2.871256 3.319668 2.941605 4.022277 18 H 3.963193 2.970893 3.073270 2.702727 3.725369 19 H 3.615607 3.219196 3.994350 4.021308 5.102001 16 17 18 19 16 H 0.000000 17 C 2.702188 0.000000 18 H 2.091689 1.080507 0.000000 19 H 3.725204 1.079862 1.801856 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4983308 0.6984066 0.6054192 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8960383355 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.chk" B after Tr= -0.000532 0.000275 0.000105 Rot= 1.000000 0.000002 -0.000018 -0.000095 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125474769848E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.69D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.08D-08 Max=6.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.38D-09 Max=8.18D-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 -0.000002499 -0.000009388 -0.000051271 2 6 0.000050887 0.000034300 -0.000099822 3 6 -0.000094441 0.000087147 -0.000006614 4 6 -0.000215175 0.000078635 0.000042364 5 6 -0.000299628 0.000017683 0.000163933 6 6 -0.000186579 -0.000036843 0.000124948 7 1 0.000011937 0.000003618 -0.000009009 8 1 0.000013377 0.000017605 -0.000022287 9 1 -0.000032909 -0.000013483 0.000029708 10 1 -0.000016784 -0.000009335 0.000020591 11 8 0.000104727 -0.000010790 -0.000165763 12 16 0.000494784 -0.000282838 -0.000138945 13 8 0.000609283 -0.000207723 0.000068231 14 6 -0.000238248 0.000115765 -0.000009039 15 1 -0.000026677 0.000003970 0.000006372 16 1 -0.000021051 0.000013802 -0.000011557 17 6 -0.000125691 0.000165561 0.000047992 18 1 -0.000020767 0.000014621 0.000007591 19 1 -0.000004547 0.000017694 0.000002578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609283 RMS 0.000143896 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 = 0.017879570 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 7.17453 # 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 -2.532965 -1.204729 -0.278726 2 6 0 -1.461922 -1.377491 0.519733 3 6 0 -0.636952 -0.246435 0.976883 4 6 0 -0.999334 1.104313 0.471809 5 6 0 -2.201005 1.207522 -0.372794 6 6 0 -2.919528 0.126221 -0.731326 7 1 0 -3.142289 -2.043300 -0.613977 8 1 0 -1.160761 -2.367816 0.861836 9 1 0 -2.475172 2.209643 -0.703900 10 1 0 -3.801660 0.203042 -1.364570 11 8 0 1.848849 -1.459588 -1.238403 12 16 0 2.215461 -0.367682 -0.428670 13 8 0 2.242078 1.038600 -0.523591 14 6 0 -0.267258 2.199312 0.738528 15 1 0 -0.514057 3.183972 0.367559 16 1 0 0.644304 2.188468 1.321212 17 6 0 0.400041 -0.458678 1.808126 18 1 0 1.014554 0.332097 2.213761 19 1 0 0.663864 -1.435096 2.186322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347040 0.000000 3 C 2.467741 1.472701 0.000000 4 C 2.871760 2.525002 1.486923 0.000000 5 C 2.436802 2.832868 2.526239 1.472420 0.000000 6 C 1.457980 2.439449 2.875240 2.468065 1.346861 7 H 1.089436 2.133597 3.469333 3.959628 3.392938 8 H 2.129928 1.090173 2.188120 3.497694 3.922940 9 H 3.441227 3.923197 3.498056 2.186811 1.090433 10 H 2.184139 3.394563 3.962298 3.469526 2.134173 11 O 4.492908 3.749531 3.543789 4.196493 4.925858 12 S 4.823970 3.929673 3.182223 3.648635 4.689304 13 O 5.281432 4.543747 3.491641 3.391444 4.448850 14 C 4.213755 3.777381 2.484987 1.343911 2.440914 15 H 4.873846 4.661389 3.486269 2.138070 2.701901 16 H 4.916160 4.218367 2.772892 2.144393 3.453650 17 C 3.676149 2.443580 1.345871 2.487355 3.781280 18 H 4.599915 3.453310 2.142904 2.772447 4.218585 19 H 4.043420 2.701815 2.137237 3.486313 4.662615 6 7 8 9 10 6 C 0.000000 7 H 2.184082 0.000000 8 H 3.442622 2.491944 0.000000 9 H 2.130458 4.305886 5.013215 0.000000 10 H 1.088603 2.458498 4.305873 2.494494 0.000000 11 O 5.050677 5.063802 3.780693 5.696148 5.891393 12 S 5.167558 5.616718 4.130959 5.359141 6.116158 13 O 5.245738 6.204651 5.010229 4.863775 6.158910 14 C 3.673243 5.300456 4.655342 2.637345 4.571664 15 H 4.042732 5.932570 5.611139 2.437892 4.763880 16 H 4.600726 5.999259 4.922298 3.719228 5.560750 17 C 4.220245 4.574463 2.641284 4.658010 5.306427 18 H 4.918631 5.560392 3.721455 4.920987 6.001419 19 H 4.877610 4.764282 2.439977 5.611688 5.935759 11 12 13 14 15 11 O 0.000000 12 S 1.407953 0.000000 13 O 2.628027 1.409732 0.000000 14 C 4.666231 3.757087 3.039237 0.000000 15 H 5.452072 4.549560 3.604588 1.080779 0.000000 16 H 4.616370 3.473403 2.697848 1.081935 1.800633 17 C 3.518836 2.882237 3.327438 2.941808 4.022400 18 H 3.977892 2.985685 3.082055 2.702933 3.725360 19 H 3.624021 3.222578 3.994190 4.021444 5.102076 16 17 18 19 16 H 0.000000 17 C 2.702616 0.000000 18 H 2.092808 1.080504 0.000000 19 H 3.725455 1.079827 1.801862 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4980020 0.6943409 0.6017706 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6052416686 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.chk" B after Tr= -0.000529 0.000268 0.000082 Rot= 1.000000 0.000005 -0.000025 -0.000093 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126175069055E-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=1.81D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.68D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.04D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.34D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007468 -0.000003944 -0.000043895 2 6 0.000046597 0.000031682 -0.000098789 3 6 -0.000083955 0.000077414 -0.000013689 4 6 -0.000194964 0.000071090 0.000030575 5 6 -0.000278480 0.000016249 0.000157627 6 6 -0.000179964 -0.000035473 0.000126689 7 1 0.000010265 0.000004413 -0.000007889 8 1 0.000011806 0.000018620 -0.000022342 9 1 -0.000029652 -0.000014646 0.000029238 10 1 -0.000015381 -0.000009189 0.000021691 11 8 0.000100716 0.000000289 -0.000150589 12 16 0.000456088 -0.000254922 -0.000112410 13 8 0.000548305 -0.000193875 0.000081462 14 6 -0.000206048 0.000099925 -0.000029636 15 1 -0.000022956 0.000002885 0.000004092 16 1 -0.000019386 0.000011883 -0.000014601 17 6 -0.000112350 0.000148822 0.000034945 18 1 -0.000019296 0.000012543 0.000006161 19 1 -0.000003878 0.000016235 0.000001360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548305 RMS 0.000131335 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 = 0.020629905 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 7.44023 # 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 -2.533375 -1.205794 -0.280524 2 6 0 -1.459778 -1.376272 0.514960 3 6 0 -0.640581 -0.242628 0.976180 4 6 0 -1.007964 1.107620 0.473226 5 6 0 -2.214123 1.208571 -0.365335 6 6 0 -2.928639 0.125195 -0.725577 7 1 0 -3.138499 -2.046190 -0.618770 8 1 0 -1.152242 -2.366483 0.851682 9 1 0 -2.494786 2.210733 -0.690777 10 1 0 -3.813879 0.200275 -1.354692 11 8 0 1.852312 -1.459963 -1.243948 12 16 0 2.223494 -0.372657 -0.430333 13 8 0 2.261105 1.033495 -0.520425 14 6 0 -0.276640 2.203855 0.736623 15 1 0 -0.527587 3.188336 0.368045 16 1 0 0.638188 2.194317 1.314220 17 6 0 0.394977 -0.451891 1.809787 18 1 0 1.005908 0.340793 2.217099 19 1 0 0.661921 -1.427683 2.187312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347022 0.000000 3 C 2.467724 1.472737 0.000000 4 C 2.871742 2.524995 1.486978 0.000000 5 C 2.436857 2.832907 2.526197 1.472479 0.000000 6 C 1.458025 2.439444 2.875149 2.468052 1.346852 7 H 1.089427 2.133597 3.469336 3.959565 3.392958 8 H 2.129934 1.090174 2.188163 3.497634 3.922975 9 H 3.441287 3.923219 3.497971 2.186870 1.090419 10 H 2.184160 3.394538 3.962190 3.469542 2.134176 11 O 4.497449 3.751094 3.553222 4.209792 4.942563 12 S 4.831601 3.932851 3.193448 3.667419 4.711363 13 O 5.297075 4.552358 3.505438 3.417550 4.481335 14 C 4.213448 3.777070 2.484978 1.343853 2.441053 15 H 4.873624 4.661138 3.486275 2.138037 2.702170 16 H 4.915564 4.217745 2.772764 2.144293 3.453733 17 C 3.676006 2.443599 1.345761 2.487311 3.780964 18 H 4.599628 3.453288 2.142705 2.772146 4.217890 19 H 4.043435 2.702039 2.137220 3.486311 4.662346 6 7 8 9 10 6 C 0.000000 7 H 2.184116 0.000000 8 H 3.442644 2.491993 0.000000 9 H 2.130471 4.305920 5.013234 0.000000 10 H 1.088611 2.458521 4.305885 2.494541 0.000000 11 O 5.063490 5.063863 3.773698 5.716404 5.905454 12 S 5.184544 5.620248 4.124864 5.385527 6.134539 13 O 5.272622 6.216900 5.009338 4.902388 6.188351 14 C 3.673139 5.300019 4.654880 2.637743 4.571651 15 H 4.042758 5.932194 5.610715 2.438582 4.764037 16 H 4.600466 5.998475 4.921430 3.719651 5.560593 17 C 4.219896 4.574399 2.641499 4.657587 5.306008 18 H 4.917975 5.560211 3.721736 4.920089 6.000649 19 H 4.877343 4.764435 2.440583 5.611263 5.935388 11 12 13 14 15 11 O 0.000000 12 S 1.407828 0.000000 13 O 2.628294 1.409537 0.000000 14 C 4.677463 3.775032 3.064321 0.000000 15 H 5.465266 4.570178 3.634491 1.080753 0.000000 16 H 4.622995 3.485113 2.710588 1.081952 1.800653 17 C 3.530627 2.892730 3.334470 2.942063 4.022561 18 H 3.992239 3.000071 3.090210 2.703283 3.725468 19 H 3.632026 3.225470 3.993322 4.021624 5.102185 16 17 18 19 16 H 0.000000 17 C 2.703174 0.000000 18 H 2.094268 1.080503 0.000000 19 H 3.725820 1.079793 1.801866 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4981979 0.6903149 0.5981327 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3252368438 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.chk" B after Tr= -0.000525 0.000260 0.000057 Rot= 1.000000 0.000009 -0.000031 -0.000090 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126815929821E-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 -0.000012011 0.000001126 -0.000037127 2 6 0.000041746 0.000029053 -0.000097880 3 6 -0.000074664 0.000068290 -0.000019710 4 6 -0.000176186 0.000064766 0.000019688 5 6 -0.000258306 0.000015237 0.000152401 6 6 -0.000173701 -0.000034490 0.000128266 7 1 0.000008682 0.000005104 -0.000006917 8 1 0.000010174 0.000019668 -0.000022431 9 1 -0.000026445 -0.000015831 0.000028944 10 1 -0.000013787 -0.000009132 0.000022873 11 8 0.000097525 0.000010425 -0.000136601 12 16 0.000421056 -0.000229144 -0.000089341 13 8 0.000492256 -0.000180122 0.000093097 14 6 -0.000176175 0.000084454 -0.000048935 15 1 -0.000019479 0.000001912 0.000001995 16 1 -0.000018292 0.000009974 -0.000017723 17 6 -0.000101028 0.000133246 0.000024095 18 1 -0.000017985 0.000010624 0.000004905 19 1 -0.000003381 0.000014841 0.000000402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492256 RMS 0.000120094 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 = 0.023922769 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 7.70592 # 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 -2.534091 -1.206765 -0.282166 2 6 0 -1.457621 -1.375069 0.509864 3 6 0 -0.644092 -0.238945 0.975107 4 6 0 -1.016399 1.110788 0.474256 5 6 0 -2.227488 1.209604 -0.357526 6 6 0 -2.938240 0.124252 -0.719234 7 1 0 -3.135143 -2.048889 -0.623331 8 1 0 -1.143556 -2.365157 0.840873 9 1 0 -2.514752 2.211803 -0.676994 10 1 0 -3.826911 0.197660 -1.343704 11 8 0 1.855956 -1.460030 -1.249492 12 16 0 2.231586 -0.377544 -0.431705 13 8 0 2.279715 1.028437 -0.516532 14 6 0 -0.285307 2.208089 0.733545 15 1 0 -0.540300 3.192361 0.367264 16 1 0 0.633163 2.199726 1.305395 17 6 0 0.390023 -0.445305 1.811060 18 1 0 0.997296 0.349244 2.220200 19 1 0 0.660060 -1.420488 2.187863 --------------------------------------------------------------------- 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 2.871692 2.524961 1.487025 0.000000 5 C 2.436909 2.832948 2.526133 1.472536 0.000000 6 C 1.458071 2.439442 2.875033 2.468024 1.346844 7 H 1.089417 2.133599 3.469328 3.959461 3.392974 8 H 2.129947 1.090174 2.188210 3.497538 3.923008 9 H 3.441348 3.923240 3.497853 2.186932 1.090405 10 H 2.184183 3.394514 3.962051 3.469548 2.134182 11 O 4.502485 3.752645 3.562320 4.222657 4.959543 12 S 4.839592 3.935970 3.204350 3.685825 4.733697 13 O 5.312605 4.560483 3.518507 3.442791 4.513644 14 C 4.213066 3.776688 2.484965 1.343799 2.441204 15 H 4.873322 4.660818 3.486274 2.138005 2.702452 16 H 4.914879 4.217038 2.772650 2.144210 3.453835 17 C 3.675848 2.443636 1.345658 2.487266 3.780589 18 H 4.599315 3.453277 2.142517 2.771866 4.217123 19 H 4.043429 2.702279 2.137202 3.486305 4.662009 6 7 8 9 10 6 C 0.000000 7 H 2.184150 0.000000 8 H 3.442671 2.492055 0.000000 9 H 2.130492 4.305957 5.013249 0.000000 10 H 1.088618 2.458549 4.305903 2.494602 0.000000 11 O 5.076951 5.064573 3.766424 5.737003 5.920455 12 S 5.202074 5.624224 4.118452 5.412265 6.153698 13 O 5.299593 6.229127 5.007775 4.940953 6.218141 14 C 3.673009 5.299485 4.654319 2.638193 4.571625 15 H 4.042757 5.931711 5.610190 2.439350 4.764185 16 H 4.600178 5.997570 4.920434 3.720132 5.560419 17 C 4.219492 4.574334 2.641772 4.657075 5.305513 18 H 4.917249 5.560015 3.722065 4.919080 5.999781 19 H 4.877007 4.764584 2.441272 5.610738 5.934920 11 12 13 14 15 11 O 0.000000 12 S 1.407711 0.000000 13 O 2.628548 1.409360 0.000000 14 C 4.687487 3.791841 3.087654 0.000000 15 H 5.477287 4.589763 3.662805 1.080729 0.000000 16 H 4.627795 3.494967 2.720748 1.081975 1.800674 17 C 3.541978 2.902747 3.340739 2.942381 4.022767 18 H 4.006187 3.014016 3.097677 2.703797 3.725706 19 H 3.639662 3.227935 3.991775 4.021856 5.102334 16 17 18 19 16 H 0.000000 17 C 2.703887 0.000000 18 H 2.096126 1.080502 0.000000 19 H 3.726315 1.079761 1.801868 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4989440 0.6863360 0.5945175 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0570109223 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.chk" B after Tr= -0.000519 0.000249 0.000030 Rot= 1.000000 0.000013 -0.000038 -0.000087 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127404164149E-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=1.46D-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 -0.000016184 0.000005847 -0.000030830 2 6 0.000036433 0.000026433 -0.000097198 3 6 -0.000066474 0.000059790 -0.000024865 4 6 -0.000158696 0.000059828 0.000009620 5 6 -0.000239036 0.000014657 0.000148249 6 6 -0.000167874 -0.000033861 0.000129775 7 1 0.000007176 0.000005683 -0.000006068 8 1 0.000008491 0.000020732 -0.000022564 9 1 -0.000023296 -0.000017009 0.000028817 10 1 -0.000011993 -0.000009153 0.000024165 11 8 0.000095074 0.000019704 -0.000123825 12 16 0.000389486 -0.000205539 -0.000069185 13 8 0.000440983 -0.000166513 0.000103397 14 6 -0.000148714 0.000069134 -0.000067114 15 1 -0.000016253 0.000001038 0.000000047 16 1 -0.000017842 0.000008052 -0.000020951 17 6 -0.000091443 0.000118809 0.000015067 18 1 -0.000016810 0.000008871 0.000003798 19 1 -0.000003030 0.000013497 -0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440983 RMS 0.000110138 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 = 0.027852632 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 7.97160 # 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 -2.535146 -1.207634 -0.283637 2 6 0 -1.455483 -1.373896 0.504446 3 6 0 -0.647480 -0.235422 0.973657 4 6 0 -1.024582 1.113785 0.474861 5 6 0 -2.241059 1.210622 -0.349354 6 6 0 -2.948326 0.123406 -0.712269 7 1 0 -3.132287 -2.051372 -0.627640 8 1 0 -1.134764 -2.363854 0.829401 9 1 0 -2.534997 2.212856 -0.662523 10 1 0 -3.840759 0.195229 -1.331547 11 8 0 1.859797 -1.459762 -1.255019 12 16 0 2.239723 -0.382308 -0.432774 13 8 0 2.297801 1.023471 -0.511880 14 6 0 -0.293145 2.211954 0.729187 15 1 0 -0.552051 3.195992 0.365099 16 1 0 0.629366 2.204603 1.294568 17 6 0 0.385164 -0.438974 1.811955 18 1 0 0.988732 0.357382 2.223060 19 1 0 0.658228 -1.413569 2.188008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346993 0.000000 3 C 2.467644 1.472804 0.000000 4 C 2.871604 2.524898 1.487065 0.000000 5 C 2.436959 2.832991 2.526043 1.472591 0.000000 6 C 1.458119 2.439444 2.874890 2.467978 1.346838 7 H 1.089408 2.133603 3.469308 3.959312 3.392984 8 H 2.129969 1.090171 2.188260 3.497401 3.923039 9 H 3.441412 3.923259 3.497696 2.186997 1.090389 10 H 2.184208 3.394490 3.961876 3.469540 2.134191 11 O 4.508067 3.754221 3.571056 4.235005 4.976766 12 S 4.847966 3.939058 3.214897 3.703752 4.756237 13 O 5.327974 4.568089 3.530766 3.466994 4.545623 14 C 4.212596 3.776223 2.484948 1.343748 2.441369 15 H 4.872931 4.660417 3.486266 2.137971 2.702755 16 H 4.914084 4.216224 2.772551 2.144142 3.453956 17 C 3.675671 2.443695 1.345560 2.487220 3.780142 18 H 4.598970 3.453281 2.142339 2.771602 4.216264 19 H 4.043399 2.702542 2.137183 3.486293 4.661593 6 7 8 9 10 6 C 0.000000 7 H 2.184185 0.000000 8 H 3.442705 2.492130 0.000000 9 H 2.130521 4.305998 5.013260 0.000000 10 H 1.088624 2.458583 4.305928 2.494680 0.000000 11 O 5.091075 5.066015 3.758934 5.757898 5.936429 12 S 5.220126 5.628698 4.111785 5.439266 6.173622 13 O 5.326549 6.241308 5.005548 4.979285 6.248181 14 C 3.672848 5.298836 4.653643 2.638704 4.571583 15 H 4.042727 5.931103 5.609548 2.440213 4.764325 16 H 4.599853 5.996519 4.919282 3.720681 5.560223 17 C 4.219020 4.574267 2.642113 4.656457 5.304927 18 H 4.916434 5.559801 3.722452 4.917931 5.998793 19 H 4.876590 4.764733 2.442064 5.610096 5.934340 11 12 13 14 15 11 O 0.000000 12 S 1.407600 0.000000 13 O 2.628792 1.409200 0.000000 14 C 4.696140 3.807331 3.108978 0.000000 15 H 5.487973 4.608127 3.689255 1.080705 0.000000 16 H 4.630542 3.502723 2.728004 1.082005 1.800697 17 C 3.552869 2.912286 3.346212 2.942772 4.023027 18 H 4.019676 3.027469 3.104389 2.704497 3.726089 19 H 3.646962 3.230034 3.989581 4.022150 5.102531 16 17 18 19 16 H 0.000000 17 C 2.704777 0.000000 18 H 2.098443 1.080502 0.000000 19 H 3.726960 1.079729 1.801868 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5002647 0.6824146 0.5909398 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8017409901 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.chk" B after Tr= -0.000512 0.000236 0.000001 Rot= 1.000000 0.000017 -0.000045 -0.000083 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127946473945E-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 -0.000019983 0.000010201 -0.000024892 2 6 0.000030684 0.000023824 -0.000096815 3 6 -0.000059242 0.000051945 -0.000029307 4 6 -0.000142377 0.000056468 0.000000305 5 6 -0.000220609 0.000014502 0.000145130 6 6 -0.000162565 -0.000033498 0.000131316 7 1 0.000005736 0.000006133 -0.000005319 8 1 0.000006776 0.000021775 -0.000022735 9 1 -0.000020198 -0.000018146 0.000028829 10 1 -0.000009998 -0.000009236 0.000025584 11 8 0.000093300 0.000028221 -0.000112247 12 16 0.000361208 -0.000184084 -0.000051517 13 8 0.000394295 -0.000153165 0.000112621 14 6 -0.000123761 0.000053750 -0.000084316 15 1 -0.000013281 0.000000253 -0.000001777 16 1 -0.000018093 0.000006085 -0.000024305 17 6 -0.000083349 0.000105485 0.000007519 18 1 -0.000015753 0.000007291 0.000002823 19 1 -0.000002788 0.000012195 -0.000000897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394295 RMS 0.000101444 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 = 0.032512779 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 8.23726 # 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 -2.536574 -1.208392 -0.284917 2 6 0 -1.453403 -1.372771 0.498715 3 6 0 -0.650734 -0.232098 0.971823 4 6 0 -1.032449 1.116580 0.475007 5 6 0 -2.254772 1.211623 -0.340819 6 6 0 -2.958880 0.122672 -0.704658 7 1 0 -3.130001 -2.053611 -0.631669 8 1 0 -1.125942 -2.362593 0.817280 9 1 0 -2.555421 2.213896 -0.647361 10 1 0 -3.855405 0.193015 -1.318178 11 8 0 1.863850 -1.459137 -1.260506 12 16 0 2.247880 -0.386909 -0.433529 13 8 0 2.315245 1.018647 -0.506445 14 6 0 -0.300047 2.215390 0.723454 15 1 0 -0.562696 3.199177 0.361442 16 1 0 0.626914 2.208848 1.281594 17 6 0 0.380396 -0.432957 1.812481 18 1 0 0.980238 0.365134 2.225667 19 1 0 0.656382 -1.406986 2.187779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346981 0.000000 3 C 2.467577 1.472835 0.000000 4 C 2.871475 2.524803 1.487099 0.000000 5 C 2.437008 2.833037 2.525925 1.472643 0.000000 6 C 1.458169 2.439450 2.874715 2.467914 1.346834 7 H 1.089397 2.133610 3.469274 3.959111 3.392988 8 H 2.130000 1.090166 2.188314 3.497218 3.923069 9 H 3.441479 3.923279 3.497495 2.187065 1.090371 10 H 2.184236 3.394466 3.961659 3.469519 2.134202 11 O 4.514242 3.755860 3.579393 4.246748 4.994180 12 S 4.856740 3.942144 3.225049 3.721085 4.778889 13 O 5.343120 4.575143 3.542128 3.489971 4.577088 14 C 4.212025 3.775664 2.484928 1.343698 2.441553 15 H 4.872437 4.659926 3.486253 2.137937 2.703084 16 H 4.913161 4.215284 2.772465 2.144090 3.454099 17 C 3.675471 2.443778 1.345466 2.487174 3.779610 18 H 4.598585 3.453301 2.142167 2.771352 4.215292 19 H 4.043344 2.702832 2.137163 3.486276 4.661088 6 7 8 9 10 6 C 0.000000 7 H 2.184219 0.000000 8 H 3.442746 2.492223 0.000000 9 H 2.130559 4.306043 5.013266 0.000000 10 H 1.088629 2.458624 4.305959 2.494778 0.000000 11 O 5.105860 5.068273 3.751304 5.779020 5.953386 12 S 5.238658 5.633716 4.104939 5.466407 6.194272 13 O 5.353360 6.253412 5.002680 5.017157 6.278336 14 C 3.672652 5.298053 4.652831 2.639289 4.571524 15 H 4.042667 5.930354 5.608772 2.441191 4.764459 16 H 4.599484 5.995294 4.917943 3.721310 5.559999 17 C 4.218468 4.574196 2.642532 4.655714 5.304232 18 H 4.915511 5.559565 3.722908 4.916614 5.997658 19 H 4.876081 4.764883 2.442976 5.609321 5.933629 11 12 13 14 15 11 O 0.000000 12 S 1.407496 0.000000 13 O 2.629027 1.409058 0.000000 14 C 4.703264 3.821322 3.128034 0.000000 15 H 5.497156 4.625076 3.713554 1.080682 0.000000 16 H 4.631026 3.508152 2.732055 1.082044 1.800723 17 C 3.563275 2.921331 3.350853 2.943251 4.023348 18 H 4.032634 3.040363 3.110267 2.705406 3.726631 19 H 3.653953 3.231823 3.986774 4.022513 5.102783 16 17 18 19 16 H 0.000000 17 C 2.705872 0.000000 18 H 2.101283 1.080501 0.000000 19 H 3.727773 1.079699 1.801868 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5021808 0.6785642 0.5874175 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5607541384 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.chk" B after Tr= -0.000502 0.000220 -0.000029 Rot= 1.000000 0.000022 -0.000052 -0.000077 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128449435240E-01 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=7.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-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 -0.000023439 0.000014149 -0.000019189 2 6 0.000024548 0.000021254 -0.000096761 3 6 -0.000052876 0.000044801 -0.000033189 4 6 -0.000127064 0.000054794 -0.000008323 5 6 -0.000202982 0.000014746 0.000142987 6 6 -0.000157812 -0.000033276 0.000132929 7 1 0.000004362 0.000006444 -0.000004655 8 1 0.000005049 0.000022738 -0.000022929 9 1 -0.000017176 -0.000019184 0.000028947 10 1 -0.000007806 -0.000009355 0.000027129 11 8 0.000092130 0.000036039 -0.000101866 12 16 0.000336079 -0.000164726 -0.000035960 13 8 0.000351965 -0.000140189 0.000121007 14 6 -0.000101415 0.000038124 -0.000100644 15 1 -0.000010580 -0.000000466 -0.000003494 16 1 -0.000019067 0.000004051 -0.000027776 17 6 -0.000076493 0.000093231 0.000001139 18 1 -0.000014789 0.000005899 0.000001961 19 1 -0.000002634 0.000010928 -0.000001313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351965 RMS 0.000093988 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 = 0.037947978 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 8.50291 # 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 -2.538404 -1.209029 -0.285984 2 6 0 -1.451421 -1.371709 0.492691 3 6 0 -0.653845 -0.229011 0.969605 4 6 0 -1.039934 1.119142 0.474663 5 6 0 -2.268548 1.212605 -0.331936 6 6 0 -2.969866 0.122066 -0.696395 7 1 0 -3.128354 -2.055577 -0.635382 8 1 0 -1.117177 -2.361392 0.804544 9 1 0 -2.575890 2.214927 -0.631530 10 1 0 -3.870801 0.191053 -1.303583 11 8 0 1.868122 -1.458135 -1.265931 12 16 0 2.256028 -0.391307 -0.433961 13 8 0 2.331919 1.014019 -0.500217 14 6 0 -0.305916 2.218337 0.716278 15 1 0 -0.572100 3.201863 0.356210 16 1 0 0.625897 2.212368 1.266380 17 6 0 0.375720 -0.427315 1.812640 18 1 0 0.971850 0.372425 2.228003 19 1 0 0.654482 -1.400803 2.187205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346972 0.000000 3 C 2.467490 1.472866 0.000000 4 C 2.871302 2.524675 1.487128 0.000000 5 C 2.437056 2.833087 2.525774 1.472695 0.000000 6 C 1.458222 2.439460 2.874503 2.467828 1.346830 7 H 1.089387 2.133619 3.469225 3.958855 3.392986 8 H 2.130042 1.090158 2.188372 3.496985 3.923098 9 H 3.441552 3.923297 3.497246 2.187137 1.090351 10 H 2.184266 3.394440 3.961394 3.469483 2.134216 11 O 4.521043 3.757604 3.587295 4.257795 5.011710 12 S 4.865916 3.945256 3.234763 3.737702 4.801534 13 O 5.357974 4.581618 3.552504 3.511529 4.607826 14 C 4.211338 3.774997 2.484903 1.343648 2.441757 15 H 4.871830 4.659333 3.486234 2.137902 2.703447 16 H 4.912087 4.214197 2.772390 2.144051 3.454267 17 C 3.675244 2.443888 1.345375 2.487124 3.778981 18 H 4.598153 3.453339 2.142002 2.771112 4.214187 19 H 4.043261 2.703155 2.137139 3.486254 4.660480 6 7 8 9 10 6 C 0.000000 7 H 2.184255 0.000000 8 H 3.442795 2.492336 0.000000 9 H 2.130608 4.306093 5.013268 0.000000 10 H 1.088632 2.458672 4.305998 2.494897 0.000000 11 O 5.121283 5.071420 3.743628 5.800267 5.971305 12 S 5.257603 5.639320 4.098005 5.493534 6.215578 13 O 5.379869 6.265402 4.999207 5.054307 6.308439 14 C 3.672414 5.297120 4.651866 2.639959 4.571446 15 H 4.042574 5.929448 5.607844 2.442303 4.764589 16 H 4.599061 5.993868 4.916390 3.722031 5.559741 17 C 4.217822 4.574121 2.643039 4.654827 5.303410 18 H 4.914459 5.559302 3.723443 4.915100 5.996354 19 H 4.875467 4.765036 2.444026 5.608393 5.932772 11 12 13 14 15 11 O 0.000000 12 S 1.407397 0.000000 13 O 2.629252 1.408932 0.000000 14 C 4.708720 3.833646 3.144585 0.000000 15 H 5.504689 4.640425 3.735433 1.080660 0.000000 16 H 4.629073 3.511069 2.732657 1.082093 1.800752 17 C 3.573157 2.929858 3.354618 2.943826 4.023740 18 H 4.044975 3.052613 3.115222 2.706546 3.727346 19 H 3.660650 3.233349 3.983390 4.022955 5.103095 16 17 18 19 16 H 0.000000 17 C 2.707197 0.000000 18 H 2.104707 1.080501 0.000000 19 H 3.728772 1.079669 1.801867 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5047051 0.6748011 0.5839705 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3354333597 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.chk" B after Tr= -0.000490 0.000201 -0.000060 Rot= 1.000000 0.000026 -0.000059 -0.000071 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128919434145E-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=6.21D-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 -0.000026575 0.000017649 -0.000013647 2 6 0.000018076 0.000018740 -0.000097006 3 6 -0.000047276 0.000038377 -0.000036636 4 6 -0.000112618 0.000054839 -0.000016280 5 6 -0.000186175 0.000015331 0.000141699 6 6 -0.000153606 -0.000033045 0.000134625 7 1 0.000003054 0.000006602 -0.000004049 8 1 0.000003347 0.000023550 -0.000023117 9 1 -0.000014263 -0.000020055 0.000029126 10 1 -0.000005454 -0.000009477 0.000028766 11 8 0.000091506 0.000043201 -0.000092662 12 16 0.000313953 -0.000147350 -0.000022197 13 8 0.000313733 -0.000127720 0.000128768 14 6 -0.000081758 0.000022149 -0.000116165 15 1 -0.000008161 -0.000001139 -0.000005120 16 1 -0.000020719 0.000001945 -0.000031314 17 6 -0.000070637 0.000082005 -0.000004361 18 1 -0.000013885 0.000004701 0.000001196 19 1 -0.000002540 0.000009695 -0.000001626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313953 RMS 0.000087740 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 = 0.044312695 at pt 50 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 8.76854 # 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 -2.540659 -1.209536 -0.286815 2 6 0 -1.449580 -1.370724 0.486410 3 6 0 -0.656799 -0.226198 0.967010 4 6 0 -1.046975 1.121443 0.473810 5 6 0 -2.282290 1.213568 -0.322737 6 6 0 -2.981227 0.121604 -0.687494 7 1 0 -3.127408 -2.057245 -0.638740 8 1 0 -1.108571 -2.360270 0.791257 9 1 0 -2.596250 2.215953 -0.615088 10 1 0 -3.886867 0.189374 -1.287783 11 8 0 1.872615 -1.456745 -1.271266 12 16 0 2.264130 -0.395463 -0.434067 13 8 0 2.347696 1.009634 -0.493203 14 6 0 -0.310684 2.220744 0.707629 15 1 0 -0.580160 3.204005 0.349359 16 1 0 0.626357 2.215080 1.248898 17 6 0 0.371149 -0.422104 1.812433 18 1 0 0.963620 0.379186 2.230036 19 1 0 0.652505 -1.395080 2.186308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346964 0.000000 3 C 2.467379 1.472895 0.000000 4 C 2.871081 2.524510 1.487152 0.000000 5 C 2.437104 2.833142 2.525588 1.472745 0.000000 6 C 1.458278 2.439474 2.874250 2.467719 1.346828 7 H 1.089375 2.133631 3.469161 3.958539 3.392978 8 H 2.130095 1.090146 2.188436 3.496698 3.923126 9 H 3.441631 3.923315 3.496942 2.187214 1.090328 10 H 2.184298 3.394412 3.961077 3.469431 2.134234 11 O 4.528492 3.759495 3.594726 4.268061 5.029266 12 S 4.875489 3.948424 3.243993 3.753486 4.824035 13 O 5.372459 4.587489 3.561810 3.531487 4.637609 14 C 4.210525 3.774211 2.484874 1.343599 2.441984 15 H 4.871100 4.658629 3.486210 2.137866 2.703849 16 H 4.910845 4.212944 2.772325 2.144025 3.454460 17 C 3.674985 2.444028 1.345287 2.487072 3.778243 18 H 4.597668 3.453398 2.141841 2.770878 4.212930 19 H 4.043150 2.703518 2.137112 3.486225 4.659761 6 7 8 9 10 6 C 0.000000 7 H 2.184291 0.000000 8 H 3.442854 2.492472 0.000000 9 H 2.130669 4.306148 5.013264 0.000000 10 H 1.088634 2.458726 4.306044 2.495042 0.000000 11 O 5.137291 5.075522 3.736018 5.821514 5.990126 12 S 5.276870 5.645538 4.091088 5.520467 6.237437 13 O 5.405901 6.277236 4.995185 5.090447 6.338292 14 C 3.672132 5.296021 4.650732 2.640722 4.571347 15 H 4.042448 5.928370 5.606751 2.443567 4.764719 16 H 4.598578 5.992219 4.914595 3.722854 5.559445 17 C 4.217070 4.574040 2.643645 4.653779 5.302447 18 H 4.913262 5.559009 3.724068 4.913361 5.994856 19 H 4.874738 4.765197 2.445230 5.607297 5.931753 11 12 13 14 15 11 O 0.000000 12 S 1.407304 0.000000 13 O 2.629470 1.408822 0.000000 14 C 4.712403 3.844174 3.158443 0.000000 15 H 5.510456 4.654022 3.754666 1.080638 0.000000 16 H 4.624573 3.511354 2.729655 1.082151 1.800786 17 C 3.582469 2.937831 3.357465 2.944509 4.024208 18 H 4.056603 3.064124 3.119160 2.707934 3.728245 19 H 3.667054 3.234646 3.979460 4.023481 5.103472 16 17 18 19 16 H 0.000000 17 C 2.708772 0.000000 18 H 2.108763 1.080500 0.000000 19 H 3.729969 1.079641 1.801867 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5078394 0.6711427 0.5806194 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1270726751 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129362555572E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.82D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=7.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.90D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.22D-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 -0.000029437 0.000020630 -0.000008187 2 6 0.000011362 0.000016323 -0.000097489 3 6 -0.000042378 0.000032686 -0.000039772 4 6 -0.000098939 0.000056443 -0.000023609 5 6 -0.000170212 0.000016155 0.000141073 6 6 -0.000149943 -0.000032600 0.000136425 7 1 0.000001816 0.000006607 -0.000003478 8 1 0.000001702 0.000024129 -0.000023263 9 1 -0.000011503 -0.000020687 0.000029297 10 1 -0.000003008 -0.000009556 0.000030443 11 8 0.000091367 0.000049776 -0.000084589 12 16 0.000294679 -0.000131779 -0.000009968 13 8 0.000279299 -0.000115946 0.000136075 14 6 -0.000064803 0.000005890 -0.000130863 15 1 -0.000006026 -0.000001794 -0.000006671 16 1 -0.000022943 -0.000000223 -0.000034824 17 6 -0.000065530 0.000071737 -0.000009249 18 1 -0.000013009 0.000003704 0.000000510 19 1 -0.000002493 0.000008505 -0.000001861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294679 RMS 0.000082652 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 = 0.051124948 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 9.03416 # 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 -2.543352 -1.209905 -0.287388 2 6 0 -1.447925 -1.369831 0.479918 3 6 0 -0.659586 -0.223688 0.964049 4 6 0 -1.053518 1.123462 0.472438 5 6 0 -2.295893 1.214513 -0.313271 6 6 0 -2.992891 0.121297 -0.677986 7 1 0 -3.127217 -2.058596 -0.641699 8 1 0 -1.100231 -2.359242 0.777511 9 1 0 -2.616327 2.216979 -0.598124 10 1 0 -3.903493 0.188003 -1.270841 11 8 0 1.877320 -1.454964 -1.276486 12 16 0 2.272151 -0.399347 -0.433850 13 8 0 2.362461 1.005537 -0.485430 14 6 0 -0.314319 2.222571 0.697525 15 1 0 -0.586813 3.205574 0.340896 16 1 0 0.628279 2.216919 1.229200 17 6 0 0.366703 -0.417373 1.811857 18 1 0 0.955611 0.385359 2.231724 19 1 0 0.650441 -1.389868 2.185103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346958 0.000000 3 C 2.467244 1.472924 0.000000 4 C 2.870809 2.524307 1.487171 0.000000 5 C 2.437152 2.833202 2.525365 1.472794 0.000000 6 C 1.458338 2.439493 2.873953 2.467585 1.346828 7 H 1.089362 2.133646 3.469080 3.958159 3.392964 8 H 2.130160 1.090131 2.188505 3.496352 3.923153 9 H 3.441717 3.923333 3.496581 2.187294 1.090302 10 H 2.184333 3.394381 3.960702 3.469361 2.134254 11 O 4.536597 3.761577 3.601657 4.277480 5.046741 12 S 4.885440 3.951680 3.252700 3.768339 4.846246 13 O 5.386503 4.592746 3.569979 3.549694 4.666216 14 C 4.209577 3.773297 2.484839 1.343547 2.442237 15 H 4.870240 4.657808 3.486180 2.137827 2.704295 16 H 4.909421 4.211511 2.772267 2.144010 3.454680 17 C 3.674692 2.444201 1.345200 2.487016 3.777385 18 H 4.597123 3.453477 2.141681 2.770647 4.211505 19 H 4.043008 2.703923 2.137081 3.486190 4.658922 6 7 8 9 10 6 C 0.000000 7 H 2.184329 0.000000 8 H 3.442921 2.492633 0.000000 9 H 2.130742 4.306210 5.013254 0.000000 10 H 1.088634 2.458787 4.306098 2.495213 0.000000 11 O 5.153810 5.080622 3.728596 5.842620 6.009757 12 S 5.296352 5.652388 4.084304 5.547014 6.259722 13 O 5.431276 6.288871 4.990691 5.125292 6.367686 14 C 3.671802 5.294743 4.649415 2.641587 4.571226 15 H 4.042288 5.927109 5.605480 2.444995 4.764850 16 H 4.598028 5.990329 4.912537 3.723786 5.559106 17 C 4.216202 4.573952 2.644357 4.652557 5.301329 18 H 4.911905 5.558684 3.724789 4.911376 5.993147 19 H 4.873886 4.765366 2.446600 5.606021 5.930560 11 12 13 14 15 11 O 0.000000 12 S 1.407216 0.000000 13 O 2.629677 1.408729 0.000000 14 C 4.714262 3.852828 3.169496 0.000000 15 H 5.514390 4.665765 3.771100 1.080617 0.000000 16 H 4.617499 3.508974 2.723011 1.082220 1.800825 17 C 3.591159 2.945209 3.359353 2.945307 4.024757 18 H 4.067417 3.074789 3.121982 2.709582 3.729332 19 H 3.673156 3.235737 3.975013 4.024097 5.103918 16 17 18 19 16 H 0.000000 17 C 2.710610 0.000000 18 H 2.113484 1.080499 0.000000 19 H 3.731374 1.079613 1.801869 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5115726 0.6676057 0.5773837 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9367035052 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.chk" B after Tr= -0.000458 0.000157 -0.000123 Rot= 1.000000 0.000036 -0.000072 -0.000057 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129784432452E-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=9.21D-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 -0.000032091 0.000023040 -0.000002751 2 6 0.000004481 0.000014033 -0.000098076 3 6 -0.000038117 0.000027720 -0.000042706 4 6 -0.000085988 0.000059275 -0.000030327 5 6 -0.000155181 0.000017092 0.000140856 6 6 -0.000146752 -0.000031765 0.000138272 7 1 0.000000658 0.000006467 -0.000002920 8 1 0.000000160 0.000024400 -0.000023327 9 1 -0.000008957 -0.000021012 0.000029400 10 1 -0.000000556 -0.000009551 0.000032081 11 8 0.000091641 0.000055753 -0.000077620 12 16 0.000278080 -0.000117790 0.000001003 13 8 0.000248365 -0.000104999 0.000143021 14 6 -0.000050478 -0.000010431 -0.000144677 15 1 -0.000004181 -0.000002445 -0.000008136 16 1 -0.000025542 -0.000002407 -0.000038163 17 6 -0.000060942 0.000062343 -0.000013762 18 1 -0.000012129 0.000002909 -0.000000109 19 1 -0.000002469 0.000007366 -0.000002058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278080 RMS 0.000078646 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 = 0.058149718 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 9.29978 # 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 -2.546489 -1.210133 -0.287680 2 6 0 -1.446498 -1.369038 0.473275 3 6 0 -0.662198 -0.221502 0.960743 4 6 0 -1.059528 1.125187 0.470555 5 6 0 -2.309249 1.215440 -0.303601 6 6 0 -3.004773 0.121155 -0.667925 7 1 0 -3.127820 -2.059616 -0.644214 8 1 0 -1.092263 -2.358318 0.763420 9 1 0 -2.635949 2.218009 -0.580757 10 1 0 -3.920550 0.186959 -1.252854 11 8 0 1.882226 -1.452802 -1.281571 12 16 0 2.280057 -0.402935 -0.433318 13 8 0 2.376132 1.001759 -0.476943 14 6 0 -0.316833 2.223798 0.686035 15 1 0 -0.592052 3.206554 0.330883 16 1 0 0.631584 2.217852 1.207423 17 6 0 0.362414 -0.413155 1.810903 18 1 0 0.947898 0.390903 2.233014 19 1 0 0.648298 -1.385202 2.183597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.467085 1.472953 0.000000 4 C 2.870486 2.524066 1.487187 0.000000 5 C 2.437200 2.833267 2.525103 1.472842 0.000000 6 C 1.458403 2.439515 2.873610 2.467427 1.346828 7 H 1.089349 2.133664 3.468983 3.957715 3.392944 8 H 2.130238 1.090111 2.188579 3.495947 3.923180 9 H 3.441811 3.923351 3.496160 2.187378 1.090272 10 H 2.184370 3.394345 3.960267 3.469273 2.134279 11 O 4.545352 3.763895 3.608070 4.286011 5.064031 12 S 4.895746 3.955057 3.260857 3.782191 4.868028 13 O 5.400045 4.597400 3.576976 3.566055 4.693453 14 C 4.208488 3.772251 2.484800 1.343494 2.442517 15 H 4.869248 4.656866 3.486146 2.137787 2.704787 16 H 4.907807 4.209891 2.772214 2.144004 3.454927 17 C 3.674363 2.444407 1.345114 2.486955 3.776404 18 H 4.596516 3.453579 2.141523 2.770414 4.209903 19 H 4.042837 2.704373 2.137047 3.486149 4.657959 6 7 8 9 10 6 C 0.000000 7 H 2.184368 0.000000 8 H 3.442998 2.492820 0.000000 9 H 2.130828 4.306279 5.013238 0.000000 10 H 1.088631 2.458854 4.306159 2.495411 0.000000 11 O 5.170751 5.086748 3.721496 5.863438 6.030079 12 S 5.315933 5.659877 4.077775 5.572989 6.282288 13 O 5.455830 6.300276 4.985818 5.158585 6.396416 14 C 3.671422 5.293283 4.647910 2.642555 4.571081 15 H 4.042095 5.925663 5.604026 2.446594 4.764984 16 H 4.597409 5.988189 4.910206 3.724831 5.558724 17 C 4.215213 4.573856 2.645178 4.651155 5.300049 18 H 4.910379 5.558323 3.725611 4.909133 5.991215 19 H 4.872907 4.765545 2.448144 5.604558 5.929187 11 12 13 14 15 11 O 0.000000 12 S 1.407133 0.000000 13 O 2.629874 1.408651 0.000000 14 C 4.714310 3.859600 3.177728 0.000000 15 H 5.516490 4.675621 3.784683 1.080596 0.000000 16 H 4.607917 3.504000 2.712825 1.082301 1.800872 17 C 3.599179 2.951946 3.360250 2.946221 4.025389 18 H 4.077319 3.084502 3.123599 2.711492 3.730609 19 H 3.678932 3.236623 3.970072 4.024804 5.104434 16 17 18 19 16 H 0.000000 17 C 2.712718 0.000000 18 H 2.118876 1.080499 0.000000 19 H 3.732988 1.079587 1.801874 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5158802 0.6642033 0.5742789 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7649033647 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.chk" B after Tr= -0.000439 0.000133 -0.000154 Rot= 1.000000 0.000041 -0.000078 -0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130190073887E-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 -0.000034615 0.000024854 0.000002677 2 6 -0.000002460 0.000011905 -0.000098604 3 6 -0.000034451 0.000023431 -0.000045525 4 6 -0.000073795 0.000062843 -0.000036477 5 6 -0.000141187 0.000018001 0.000140751 6 6 -0.000143940 -0.000030401 0.000140097 7 1 -0.000000417 0.000006203 -0.000002348 8 1 -0.000001246 0.000024315 -0.000023270 9 1 -0.000006683 -0.000020990 0.000029378 10 1 0.000001795 -0.000009425 0.000033599 11 8 0.000092290 0.000061200 -0.000071630 12 16 0.000263917 -0.000105126 0.000010869 13 8 0.000220640 -0.000095097 0.000149624 14 6 -0.000038638 -0.000026407 -0.000157438 15 1 -0.000002614 -0.000003105 -0.000009506 16 1 -0.000028281 -0.000004536 -0.000041163 17 6 -0.000056647 0.000053734 -0.000018110 18 1 -0.000011220 0.000002310 -0.000000674 19 1 -0.000002448 0.000006290 -0.000002249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263917 RMS 0.000075608 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 = 0.064861217 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 9.56541 # 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 -2.550067 -1.210219 -0.287672 2 6 0 -1.445338 -1.368349 0.466545 3 6 0 -0.664632 -0.219647 0.957116 4 6 0 -1.064991 1.126614 0.468180 5 6 0 -2.322264 1.216352 -0.293799 6 6 0 -3.016788 0.121182 -0.657379 7 1 0 -3.129240 -2.060302 -0.646238 8 1 0 -1.084767 -2.357507 0.749114 9 1 0 -2.654960 2.219049 -0.563125 10 1 0 -3.937897 0.186250 -1.233949 11 8 0 1.887319 -1.450277 -1.286504 12 16 0 2.287823 -0.406218 -0.432487 13 8 0 2.388664 0.998314 -0.467806 14 6 0 -0.318286 2.224426 0.673276 15 1 0 -0.595928 3.206952 0.319438 16 1 0 0.636135 2.217876 1.183779 17 6 0 0.358315 -0.409465 1.809553 18 1 0 0.940557 0.395800 2.233843 19 1 0 0.646102 -1.381101 2.181783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346950 0.000000 3 C 2.466900 1.472982 0.000000 4 C 2.870114 2.523788 1.487201 0.000000 5 C 2.437249 2.833338 2.524803 1.472889 0.000000 6 C 1.458472 2.439541 2.873221 2.467243 1.346830 7 H 1.089335 2.133685 3.468869 3.957207 3.392917 8 H 2.130328 1.090087 2.188658 3.495485 3.923205 9 H 3.441912 3.923369 3.495680 2.187465 1.090240 10 H 2.184408 3.394305 3.959771 3.469167 2.134306 11 O 4.554744 3.766497 3.613964 4.293649 5.081040 12 S 4.906381 3.958592 3.268455 3.795015 4.889262 13 O 5.413052 4.601487 3.582799 3.580540 4.719181 14 C 4.207262 3.771075 2.484756 1.343437 2.442821 15 H 4.868125 4.655805 3.486106 2.137744 2.705325 16 H 4.906005 4.208082 2.772163 2.144006 3.455200 17 C 3.673997 2.444646 1.345028 2.486890 3.775299 18 H 4.595845 3.453702 2.141364 2.770177 4.208122 19 H 4.042636 2.704871 2.137009 3.486103 4.656874 6 7 8 9 10 6 C 0.000000 7 H 2.184409 0.000000 8 H 3.443084 2.493032 0.000000 9 H 2.130927 4.306355 5.013217 0.000000 10 H 1.088627 2.458927 4.306227 2.495637 0.000000 11 O 5.188020 5.093912 3.714849 5.883836 6.050961 12 S 5.335507 5.668003 4.071618 5.598232 6.304994 13 O 5.479436 6.311437 4.980678 5.190128 6.424313 14 C 3.670993 5.291641 4.646219 2.643626 4.570914 15 H 4.041870 5.924033 5.602391 2.448363 4.765124 16 H 4.596719 5.985801 4.907602 3.725986 5.558298 17 C 4.214103 4.573753 2.646108 4.649571 5.298606 18 H 4.908682 5.557927 3.726534 4.906629 5.989058 19 H 4.871802 4.765735 2.449861 5.602911 5.927636 11 12 13 14 15 11 O 0.000000 12 S 1.407056 0.000000 13 O 2.630059 1.408590 0.000000 14 C 4.712629 3.864558 3.183238 0.000000 15 H 5.516824 4.683633 3.795475 1.080576 0.000000 16 H 4.595988 3.496607 2.699338 1.082393 1.800926 17 C 3.606483 2.957999 3.360137 2.947252 4.026102 18 H 4.086221 3.093166 3.123931 2.713656 3.732066 19 H 3.684348 3.237291 3.964651 4.025600 5.105017 16 17 18 19 16 H 0.000000 17 C 2.715087 0.000000 18 H 2.124917 1.080499 0.000000 19 H 3.734802 1.079562 1.801885 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5207262 0.6609434 0.5713143 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6116615518 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\DA2NDTSFROMFROZENSJ1815(endo)(1stC=C)IRC.chk" B after Tr= -0.000419 0.000108 -0.000182 Rot= 1.000000 0.000046 -0.000083 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130583692920E-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 -0.000037084 0.000026078 0.000008113 2 6 -0.000009373 0.000009979 -0.000098893 3 6 -0.000031351 0.000019737 -0.000048295 4 6 -0.000062488 0.000066545 -0.000042091 5 6 -0.000128323 0.000018742 0.000140449 6 6 -0.000141406 -0.000028424 0.000141830 7 1 -0.000001398 0.000005846 -0.000001750 8 1 -0.000002492 0.000023861 -0.000023071 9 1 -0.000004710 -0.000020617 0.000029169 10 1 0.000003960 -0.000009159 0.000034907 11 8 0.000093251 0.000066120 -0.000066513 12 16 0.000251941 -0.000093543 0.000019788 13 8 0.000195876 -0.000086372 0.000155802 14 6 -0.000029070 -0.000041503 -0.000168910 15 1 -0.000001319 -0.000003759 -0.000010761 16 1 -0.000030894 -0.000006527 -0.000043647 17 6 -0.000052437 0.000045822 -0.000022468 18 1 -0.000010263 0.000001875 -0.000001206 19 1 -0.000002420 0.000005298 -0.000002455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251941 RMS 0.000073386 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 = 0.070781790 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 9.83105 # 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 -9.83105 2 -0.00761 -9.56541 3 -0.00757 -9.29978 4 -0.00753 -9.03416 5 -0.00748 -8.76854 6 -0.00744 -8.50291 7 -0.00739 -8.23726 8 -0.00733 -7.97160 9 -0.00727 -7.70592 10 -0.00721 -7.44023 11 -0.00714 -7.17453 12 -0.00706 -6.90882 13 -0.00698 -6.64310 14 -0.00689 -6.37738 15 -0.00679 -6.11165 16 -0.00667 -5.84592 17 -0.00655 -5.58019 18 -0.00642 -5.31446 19 -0.00627 -5.04873 20 -0.00611 -4.78300 21 -0.00594 -4.51727 22 -0.00574 -4.25154 23 -0.00553 -3.98582 24 -0.00529 -3.72009 25 -0.00503 -3.45436 26 -0.00474 -3.18863 27 -0.00442 -2.92290 28 -0.00407 -2.65717 29 -0.00369 -2.39144 30 -0.00327 -2.12571 31 -0.00282 -1.85998 32 -0.00235 -1.59425 33 -0.00185 -1.32852 34 -0.00135 -1.06280 35 -0.00087 -0.79708 36 -0.00044 -0.53138 37 -0.00013 -0.26570 38 0.00000 0.00000 39 -0.00017 0.26570 40 -0.00080 0.53133 41 -0.00206 0.79702 42 -0.00414 1.06272 43 -0.00719 1.32844 44 -0.01124 1.59417 45 -0.01618 1.85991 46 -0.02182 2.12565 47 -0.02789 2.39139 48 -0.03409 2.65713 49 -0.04012 2.92285 50 -0.04568 3.18853 51 -0.05051 3.45407 52 -0.05442 3.71926 53 -0.05739 3.98379 54 -0.05961 4.24812 55 -0.06130 4.51263 56 -0.06261 4.77717 57 -0.06369 5.04210 58 -0.06461 5.30741 59 -0.06541 5.57288 60 -0.06613 5.83842 61 -0.06676 6.10398 62 -0.06732 6.36955 63 -0.06783 6.63514 64 -0.06828 6.90076 65 -0.06869 7.16639 66 -0.06907 7.43206 67 -0.06940 7.69774 68 -0.06971 7.96344 69 -0.06999 8.22916 70 -0.07024 8.49489 71 -0.07047 8.76062 72 -0.07067 9.02637 73 -0.07085 9.29212 74 -0.07101 9.55787 75 -0.07115 9.82363 76 -0.07127 10.08938 77 -0.07138 10.35513 78 -0.07147 10.62088 79 -0.07155 10.88662 80 -0.07161 11.15236 81 -0.07167 11.41809 82 -0.07172 11.68383 83 -0.07176 11.94956 84 -0.07180 12.21530 -------------------------------------------------------------------------- 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 -2.550067 -1.210219 -0.287672 2 6 0 -1.445338 -1.368349 0.466545 3 6 0 -0.664632 -0.219647 0.957116 4 6 0 -1.064991 1.126614 0.468180 5 6 0 -2.322264 1.216352 -0.293799 6 6 0 -3.016788 0.121182 -0.657379 7 1 0 -3.129240 -2.060302 -0.646238 8 1 0 -1.084767 -2.357507 0.749114 9 1 0 -2.654960 2.219049 -0.563125 10 1 0 -3.937897 0.186250 -1.233949 11 8 0 1.887319 -1.450277 -1.286504 12 16 0 2.287823 -0.406218 -0.432487 13 8 0 2.388664 0.998314 -0.467806 14 6 0 -0.318286 2.224426 0.673276 15 1 0 -0.595928 3.206952 0.319438 16 1 0 0.636135 2.217876 1.183779 17 6 0 0.358315 -0.409465 1.809553 18 1 0 0.940557 0.395800 2.233843 19 1 0 0.646102 -1.381101 2.181783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346950 0.000000 3 C 2.466900 1.472982 0.000000 4 C 2.870114 2.523788 1.487201 0.000000 5 C 2.437249 2.833338 2.524803 1.472889 0.000000 6 C 1.458472 2.439541 2.873221 2.467243 1.346830 7 H 1.089335 2.133685 3.468869 3.957207 3.392917 8 H 2.130328 1.090087 2.188658 3.495485 3.923205 9 H 3.441912 3.923369 3.495680 2.187465 1.090240 10 H 2.184408 3.394305 3.959771 3.469167 2.134306 11 O 4.554744 3.766497 3.613964 4.293649 5.081040 12 S 4.906381 3.958592 3.268455 3.795015 4.889262 13 O 5.413052 4.601487 3.582799 3.580540 4.719181 14 C 4.207262 3.771075 2.484756 1.343437 2.442821 15 H 4.868125 4.655805 3.486106 2.137744 2.705325 16 H 4.906005 4.208082 2.772163 2.144006 3.455200 17 C 3.673997 2.444646 1.345028 2.486890 3.775299 18 H 4.595845 3.453702 2.141364 2.770177 4.208122 19 H 4.042636 2.704871 2.137009 3.486103 4.656874 6 7 8 9 10 6 C 0.000000 7 H 2.184409 0.000000 8 H 3.443084 2.493032 0.000000 9 H 2.130927 4.306355 5.013217 0.000000 10 H 1.088627 2.458927 4.306227 2.495637 0.000000 11 O 5.188020 5.093912 3.714849 5.883836 6.050961 12 S 5.335507 5.668003 4.071618 5.598232 6.304994 13 O 5.479436 6.311437 4.980678 5.190128 6.424313 14 C 3.670993 5.291641 4.646219 2.643626 4.570914 15 H 4.041870 5.924033 5.602391 2.448363 4.765124 16 H 4.596719 5.985801 4.907602 3.725986 5.558298 17 C 4.214103 4.573753 2.646108 4.649571 5.298606 18 H 4.908682 5.557927 3.726534 4.906629 5.989058 19 H 4.871802 4.765735 2.449861 5.602911 5.927636 11 12 13 14 15 11 O 0.000000 12 S 1.407056 0.000000 13 O 2.630059 1.408590 0.000000 14 C 4.712629 3.864558 3.183238 0.000000 15 H 5.516824 4.683633 3.795475 1.080576 0.000000 16 H 4.595988 3.496607 2.699338 1.082393 1.800926 17 C 3.606483 2.957999 3.360137 2.947252 4.026102 18 H 4.086221 3.093166 3.123931 2.713656 3.732066 19 H 3.684348 3.237291 3.964651 4.025600 5.105017 16 17 18 19 16 H 0.000000 17 C 2.715087 0.000000 18 H 2.124917 1.080499 0.000000 19 H 3.734802 1.079562 1.801885 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5207262 0.6609434 0.5713143 ********************************************************************** 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 -0.42682 Alpha occ. eigenvalues -- -0.40058 -0.39696 -0.35204 -0.31919 Alpha virt. eigenvalues -- -0.02976 -0.01290 0.01531 0.03718 0.03972 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 0.22045 0.22288 0.22487 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 4.110234 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.194934 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.901480 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.984098 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148145 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155993 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853629 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.843950 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849569 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850885 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.571776 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.855093 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.582264 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.317293 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843924 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834798 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.428344 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834480 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.839112 Mulliken charges: 1 1 C -0.110234 2 C -0.194934 3 C 0.098520 4 C 0.015902 5 C -0.148145 6 C -0.155993 7 H 0.146371 8 H 0.156050 9 H 0.150431 10 H 0.149115 11 O -0.571776 12 S 1.144907 13 O -0.582264 14 C -0.317293 15 H 0.156076 16 H 0.165202 17 C -0.428344 18 H 0.165520 19 H 0.160888 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.036136 2 C -0.038884 3 C 0.098520 4 C 0.015902 5 C 0.002287 6 C -0.006878 11 O -0.571776 12 S 1.144907 13 O -0.582264 14 C 0.003984 17 C -0.101935 APT charges: 1 1 C -0.110234 2 C -0.194934 3 C 0.098520 4 C 0.015902 5 C -0.148145 6 C -0.155993 7 H 0.146371 8 H 0.156050 9 H 0.150431 10 H 0.149115 11 O -0.571776 12 S 1.144907 13 O -0.582264 14 C -0.317293 15 H 0.156076 16 H 0.165202 17 C -0.428344 18 H 0.165520 19 H 0.160888 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.036136 2 C -0.038884 3 C 0.098520 4 C 0.015902 5 C 0.002287 6 C -0.006878 11 O -0.571776 12 S 1.144907 13 O -0.582264 14 C 0.003984 17 C -0.101935 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1278 Y= 0.2630 Z= 1.4871 Tot= 1.5155 N-N= 3.286116615518D+02 E-N=-5.858636149666D+02 KE=-3.419242857087D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.537 17.851 120.054 34.988 10.029 44.918 This type of calculation cannot be archived. BULLDOZER: SOMEONE WHO SLEEPS THROUGH SPEECHES. Job cpu time: 0 days 0 hours 4 minutes 3.0 seconds. File lengths (MBytes): RWF= 34 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 10:40:27 2018.