Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2076. 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 07-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC Xy lyleneSO2 Endo.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=400,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=400,44=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=400,44=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=400,44=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 -2.51561 -1.17097 -0.23118 C -1.42787 -1.40193 0.54139 C -0.48968 -0.33517 0.8807 C -0.76274 0.99858 0.35236 C -1.93585 1.17364 -0.49838 C -2.77859 0.14902 -0.76692 H -3.21965 -1.96625 -0.47657 H -1.21494 -2.39383 0.93891 H -2.10994 2.17181 -0.90121 H -3.66161 0.27916 -1.38876 O 1.7673 1.13226 -0.44904 S 2.0655 -0.27961 -0.28936 O 1.81706 -1.38209 -1.15881 C 0.1293 2.02191 0.52464 H 0.05795 2.9496 -0.03016 H 0.88662 2.04203 1.30071 C 0.67834 -0.62053 1.54624 H 1.24499 0.12954 2.08546 H 0.90996 -1.62702 1.87116 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 = 400 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 -2.515611 -1.170972 -0.231178 2 6 0 -1.427868 -1.401926 0.541386 3 6 0 -0.489680 -0.335165 0.880704 4 6 0 -0.762744 0.998575 0.352361 5 6 0 -1.935853 1.173641 -0.498382 6 6 0 -2.778594 0.149018 -0.766920 7 1 0 -3.219646 -1.966249 -0.476566 8 1 0 -1.214937 -2.393826 0.938906 9 1 0 -2.109940 2.171807 -0.901208 10 1 0 -3.661613 0.279155 -1.388764 11 8 0 1.767299 1.132259 -0.449044 12 16 0 2.065502 -0.279611 -0.289363 13 8 0 1.817058 -1.382086 -1.158810 14 6 0 0.129297 2.021913 0.524641 15 1 0 0.057945 2.949596 -0.030162 16 1 0 0.886619 2.042031 1.300709 17 6 0 0.678343 -0.620527 1.546240 18 1 0 1.244992 0.129544 2.085461 19 1 0 0.909960 -1.627019 1.871163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354024 0.000000 3 C 2.457489 1.460586 0.000000 4 C 2.849560 2.498104 1.460333 0.000000 5 C 2.429964 2.823599 2.503955 1.459656 0.000000 6 C 1.448638 2.437530 2.861508 2.457273 1.353579 7 H 1.090113 2.136622 3.457648 3.938739 3.392272 8 H 2.134531 1.089600 2.183454 3.472304 3.913098 9 H 3.433319 3.913805 3.476401 2.182394 1.090372 10 H 2.180870 3.397224 3.948295 3.457242 2.138021 11 O 4.867818 4.196682 3.002585 2.657299 3.703712 12 S 4.667388 3.762096 2.810889 3.169313 4.262214 13 O 4.435887 3.663414 3.252184 3.821853 4.588273 14 C 4.214418 3.761345 2.462870 1.368444 2.455807 15 H 4.862374 4.633579 3.452423 2.150892 2.710807 16 H 4.923945 4.218324 2.778788 2.169922 3.457915 17 C 3.696423 2.460984 1.374281 2.474585 3.772736 18 H 4.604378 3.445831 2.162517 2.791031 4.228967 19 H 4.045041 2.698965 2.146832 3.463877 4.642962 6 7 8 9 10 6 C 0.000000 7 H 2.180180 0.000000 8 H 3.438157 2.491032 0.000000 9 H 2.134668 4.305261 5.003204 0.000000 10 H 1.087818 2.463591 4.306866 2.495502 0.000000 11 O 4.661861 5.871212 4.822179 4.039566 5.575298 12 S 4.886415 5.550908 4.091434 4.880381 5.858391 13 O 4.859822 5.116160 3.823222 5.302625 5.729610 14 C 3.692113 5.303138 4.634364 2.658890 4.590133 15 H 4.053641 5.925151 5.577767 2.462398 4.776208 16 H 4.614366 6.007198 4.921815 3.720839 5.570225 17 C 4.230050 4.593150 2.664198 4.643453 5.315910 18 H 4.932109 5.557816 3.705838 4.934227 6.013933 19 H 4.870238 4.762411 2.443826 5.589000 5.929579 11 12 13 14 15 11 O 0.000000 12 S 1.451826 0.000000 13 O 2.613078 1.425873 0.000000 14 C 2.102997 3.115847 4.155689 0.000000 15 H 2.529835 3.811200 4.809552 1.083279 0.000000 16 H 2.159842 3.050920 4.317352 1.084538 1.811517 17 C 2.870408 2.325913 3.032151 2.885759 3.951672 18 H 2.775240 2.545670 3.624580 2.694809 3.719897 19 H 3.705672 2.796186 3.172311 3.967022 5.028556 16 17 18 19 16 H 0.000000 17 C 2.681954 0.000000 18 H 2.098064 1.083724 0.000000 19 H 3.713205 1.082704 1.801023 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6575092 0.8107524 0.6888736 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0622311191 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.540825150517E-02 A.U. after 22 cycles NFock= 21 Conv=0.97D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.54D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.87D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.80D-06 Max=9.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.33D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.46D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=4.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74639 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058298 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243016 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808444 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141894 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079286 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209050 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 0.857452 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.838216 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856482 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846397 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.645448 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.808467 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 6.621895 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.101512 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 0.848861 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.529618 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826673 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 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 0.826409 Mulliken charges: 1 1 C -0.058298 2 C -0.243016 3 C 0.191556 4 C -0.141894 5 C -0.079286 6 C -0.209050 7 H 0.142548 8 H 0.161784 9 H 0.143518 10 H 0.153603 11 O -0.645448 12 S 1.191533 13 O -0.621895 14 C -0.101512 15 H 0.147419 16 H 0.151139 17 C -0.529618 18 H 0.173327 19 H 0.173591 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084249 2 C -0.081232 3 C 0.191556 4 C -0.141894 5 C 0.064233 6 C -0.055448 11 O -0.645448 12 S 1.191533 13 O -0.621895 14 C 0.197046 17 C -0.182700 APT charges: 1 1 C -0.058298 2 C -0.243016 3 C 0.191556 4 C -0.141894 5 C -0.079286 6 C -0.209050 7 H 0.142548 8 H 0.161784 9 H 0.143518 10 H 0.153603 11 O -0.645448 12 S 1.191533 13 O -0.621895 14 C -0.101512 15 H 0.147419 16 H 0.151139 17 C -0.529618 18 H 0.173327 19 H 0.173591 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.084249 2 C -0.081232 3 C 0.191556 4 C -0.141894 5 C 0.064233 6 C -0.055448 11 O -0.645448 12 S 1.191533 13 O -0.621895 14 C 0.197046 17 C -0.182700 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4336 Y= 1.3977 Z= 2.4956 Tot= 2.8931 N-N= 3.410622311191D+02 E-N=-6.107046531630D+02 KE=-3.438851231878D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.474 5.276 124.268 19.027 1.582 50.910 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000613 0.000000803 -0.000000653 2 6 0.000000442 0.000000310 0.000000076 3 6 -0.000000286 0.000000436 -0.000000283 4 6 -0.000000821 -0.000000709 -0.000000110 5 6 0.000000141 -0.000000351 0.000000234 6 6 0.000000061 -0.000000449 0.000000297 7 1 0.000000071 0.000000019 0.000000055 8 1 0.000000060 -0.000000342 0.000000254 9 1 0.000000022 0.000000052 0.000000035 10 1 0.000000209 -0.000000054 0.000000129 11 8 -0.000000238 0.000001142 0.000000083 12 16 -0.000000804 -0.000000381 0.000000732 13 8 -0.000000018 -0.000000116 0.000000040 14 6 0.000001604 -0.000000829 -0.000000957 15 1 -0.000000151 0.000000294 0.000000143 16 1 -0.000000258 0.000000076 0.000000450 17 6 0.000000524 0.000000493 -0.000000903 18 1 -0.000000026 -0.000000096 0.000000106 19 1 0.000000081 -0.000000298 0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001604 RMS 0.000000475 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 -2.557600 -1.160391 -0.210920 2 6 0 -1.468694 -1.391572 0.562244 3 6 0 -0.531097 -0.325681 0.897341 4 6 0 -0.802549 1.003940 0.369982 5 6 0 -1.974668 1.182671 -0.477656 6 6 0 -2.819887 0.158146 -0.745880 7 1 0 -3.261364 -1.956290 -0.455294 8 1 0 -1.256459 -2.383495 0.959866 9 1 0 -2.148793 2.180919 -0.880096 10 1 0 -3.703206 0.290385 -1.366735 11 8 0 1.709932 1.146738 -0.421373 12 16 0 2.019365 -0.269584 -0.262562 13 8 0 1.773722 -1.370146 -1.137872 14 6 0 0.104724 2.022312 0.532909 15 1 0 0.039659 2.945277 -0.031243 16 1 0 0.842549 2.051440 1.328338 17 6 0 0.648367 -0.611619 1.552441 18 1 0 1.201854 0.136658 2.108454 19 1 0 0.876568 -1.618904 1.878093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355339 0.000000 3 C 2.455952 1.458596 0.000000 4 C 2.846397 2.493831 1.455914 0.000000 5 C 2.429176 2.822079 2.499928 1.457497 0.000000 6 C 1.446898 2.436911 2.858815 2.455640 1.354987 7 H 1.090164 2.137277 3.455845 3.935709 3.392516 8 H 2.135344 1.089522 2.182810 3.468243 3.911501 9 H 3.432095 3.912234 3.472646 2.181823 1.090310 10 H 2.180155 3.397497 3.945612 3.455309 2.138803 11 O 4.855818 4.184995 2.988183 2.638028 3.685205 12 S 4.663133 3.755757 2.802388 3.159932 4.255304 13 O 4.434365 3.661163 3.247336 3.814064 4.582924 14 C 4.215548 3.759137 2.459705 1.373598 2.459697 15 H 4.861538 4.629862 3.447782 2.153854 2.713592 16 H 4.924042 4.216999 2.779094 2.173028 3.457324 17 C 3.699841 2.463893 1.379149 2.472528 3.771086 18 H 4.603838 3.443556 2.164179 2.791432 4.227576 19 H 4.045704 2.698776 2.148446 3.460223 4.639820 6 7 8 9 10 6 C 0.000000 7 H 2.179491 0.000000 8 H 3.437123 2.490949 0.000000 9 H 2.135414 4.305202 5.001560 0.000000 10 H 1.087751 2.464447 4.306888 2.495423 0.000000 11 O 4.647782 5.860351 4.813506 4.021158 5.561395 12 S 4.882100 5.546911 4.085826 4.874408 5.854962 13 O 4.857013 5.114838 3.822222 5.297418 5.727695 14 C 3.696453 5.304372 4.631009 2.664597 4.594404 15 H 4.056576 5.924688 5.572974 2.468627 4.779229 16 H 4.615233 6.007107 4.920391 3.720494 5.570334 17 C 4.231265 4.596209 2.668156 4.641079 5.317085 18 H 4.931742 5.556396 3.703205 4.933282 6.013334 19 H 4.868975 4.762458 2.444902 5.585613 5.928628 11 12 13 14 15 11 O 0.000000 12 S 1.458402 0.000000 13 O 2.617661 1.427496 0.000000 14 C 2.062517 3.090536 4.133502 0.000000 15 H 2.485308 3.782601 4.780636 1.083681 0.000000 16 H 2.152284 3.050083 4.319320 1.085331 1.814398 17 C 2.848628 2.300186 3.013233 2.876210 3.940823 18 H 2.770998 2.540683 3.624379 2.691046 3.717169 19 H 3.691993 2.776517 3.156391 3.957741 5.017741 16 17 18 19 16 H 0.000000 17 C 2.679516 0.000000 18 H 2.098588 1.084166 0.000000 19 H 3.711443 1.082935 1.800242 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6663233 0.8141171 0.6909773 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4280130801 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.chk" B after Tr= -0.078135 0.017442 0.037562 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) = -0.557936141325E-02 A.U. after 15 cycles NFock= 14 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=1.41D-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 -0.000147998 0.000236521 -0.000062295 2 6 0.000201417 0.000172866 0.000189746 3 6 -0.000351382 0.000147623 -0.000563524 4 6 -0.000159772 -0.000773333 -0.000285970 5 6 0.000407757 0.000043108 0.000199311 6 6 -0.000026103 -0.000190745 0.000126575 7 1 0.000001689 0.000005561 0.000007676 8 1 0.000002061 0.000007899 0.000005236 9 1 0.000022994 -0.000003699 0.000007271 10 1 0.000003488 0.000014372 0.000013926 11 8 -0.002410486 0.001276201 0.001136485 12 16 -0.001201611 -0.000226913 0.001941350 13 8 -0.000261001 0.000301021 0.000124809 14 6 0.002407593 -0.000870252 -0.001281661 15 1 0.000156792 -0.000119706 -0.000119071 16 1 -0.000187721 0.000063908 0.000007247 17 6 0.001598713 0.000013688 -0.001417946 18 1 -0.000097123 -0.000089307 0.000043372 19 1 0.000040690 -0.000008816 -0.000072537 ------------------------------------------------------------------- Cartesian Forces: Max 0.002410486 RMS 0.000709208 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 = 0.071853073 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 0.26569 # 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 -2.558252 -1.159031 -0.210971 2 6 0 -1.467940 -1.390288 0.563281 3 6 0 -0.531923 -0.325100 0.893789 4 6 0 -0.801735 0.999530 0.367812 5 6 0 -1.972190 1.182477 -0.476393 6 6 0 -2.819849 0.157521 -0.744894 7 1 0 -3.261201 -1.955974 -0.454520 8 1 0 -1.256239 -2.382352 0.960577 9 1 0 -2.146554 2.180628 -0.878758 10 1 0 -3.703051 0.292046 -1.365303 11 8 0 1.694295 1.153359 -0.413501 12 16 0 2.015269 -0.269409 -0.256167 13 8 0 1.771991 -1.368246 -1.137140 14 6 0 0.122717 2.013163 0.521167 15 1 0 0.060410 2.932584 -0.049824 16 1 0 0.837520 2.053419 1.337654 17 6 0 0.660075 -0.611408 1.539036 18 1 0 1.198098 0.134438 2.113677 19 1 0 0.882733 -1.619303 1.867492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357102 0.000000 3 C 2.453966 1.456019 0.000000 4 C 2.842486 2.488628 1.450550 0.000000 5 C 2.428287 2.820339 2.494906 1.454688 0.000000 6 C 1.444582 2.436123 2.855313 2.453543 1.356891 7 H 1.090216 2.138154 3.453498 3.931946 3.392919 8 H 2.136417 1.089427 2.182059 3.463390 3.909665 9 H 3.430562 3.910426 3.468087 2.181162 1.090231 10 H 2.179145 3.397853 3.942134 3.452804 2.139839 11 O 4.844824 4.174203 2.975044 2.619977 3.667140 12 S 4.659460 3.749748 2.795297 3.151994 4.249271 13 O 4.433122 3.659107 3.243585 3.807270 4.578391 14 C 4.217397 3.757052 2.456598 1.380428 2.464508 15 H 4.860522 4.625903 3.442930 2.157409 2.715934 16 H 4.924362 4.215913 2.780241 2.176795 3.455977 17 C 3.704058 2.467225 1.385343 2.470582 3.769456 18 H 4.602957 3.440389 2.166165 2.792089 4.225823 19 H 4.046262 2.697977 2.150421 3.456119 4.636201 6 7 8 9 10 6 C 0.000000 7 H 2.178525 0.000000 8 H 3.435762 2.490817 0.000000 9 H 2.136400 4.305100 4.999660 0.000000 10 H 1.087682 2.465431 4.306856 2.495226 0.000000 11 O 4.634545 5.850347 4.805724 4.002982 5.547894 12 S 4.878472 5.543012 4.080166 4.869401 5.851889 13 O 4.854566 5.113161 3.820864 5.293039 5.725794 14 C 3.702028 5.306309 4.627651 2.671597 4.599730 15 H 4.059555 5.924093 5.568036 2.474523 4.781900 16 H 4.616035 6.007215 4.919561 3.719323 5.570027 17 C 4.232902 4.599840 2.672661 4.638789 5.318673 18 H 4.931111 5.554350 3.699681 4.932369 6.012438 19 H 4.867317 4.762066 2.445391 5.581930 5.927364 11 12 13 14 15 11 O 0.000000 12 S 1.466985 0.000000 13 O 2.624534 1.429244 0.000000 14 C 2.020575 3.065311 4.111449 0.000000 15 H 2.442843 3.757234 4.754882 1.084089 0.000000 16 H 2.147258 3.053341 4.325001 1.085917 1.817120 17 C 2.827793 2.275142 2.995176 2.865865 3.929880 18 H 2.769664 2.539099 3.627013 2.687404 3.715467 19 H 3.680926 2.759490 3.143505 3.947787 5.007194 16 17 18 19 16 H 0.000000 17 C 2.678310 0.000000 18 H 2.101123 1.084420 0.000000 19 H 3.711019 1.083195 1.798797 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6745794 0.8172275 0.6928719 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7613801895 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.chk" B after Tr= 0.000219 -0.000118 -0.000108 Rot= 1.000000 0.000021 -0.000001 0.000034 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.620288874848E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=9.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.47D-04 Max=5.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.09D-05 Max=9.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.79D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.73D-06 Max=9.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.45D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.28D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.57D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.38D-08 Max=3.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.78D-09 Max=5.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000291980 0.000484637 -0.000111079 2 6 0.000358446 0.000408038 0.000396610 3 6 -0.000605486 0.000239890 -0.001197453 4 6 -0.000142555 -0.001573720 -0.000675120 5 6 0.000832562 0.000042537 0.000467738 6 6 -0.000044542 -0.000357634 0.000291961 7 1 0.000006918 0.000008687 0.000014755 8 1 0.000005733 0.000023749 0.000013653 9 1 0.000051659 -0.000007611 0.000027389 10 1 0.000005717 0.000036283 0.000029630 11 8 -0.005974405 0.002997556 0.002953134 12 16 -0.002926208 -0.000323998 0.004742711 13 8 -0.000643481 0.000668848 0.000281278 14 6 0.005648825 -0.002420376 -0.003250063 15 1 0.000435876 -0.000272568 -0.000373963 16 1 -0.000306204 0.000101193 0.000106374 17 6 0.003638597 0.000087746 -0.003613540 18 1 -0.000170633 -0.000134959 0.000109542 19 1 0.000121161 -0.000008298 -0.000213557 ------------------------------------------------------------------- Cartesian Forces: Max 0.005974405 RMS 0.001714268 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 = 0.000004388 at pt 68 Maximum DWI gradient std dev = 0.039742638 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 = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 0.53131 # 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 -2.559051 -1.157572 -0.211208 2 6 0 -1.467095 -1.388914 0.564443 3 6 0 -0.533358 -0.324394 0.890076 4 6 0 -0.801516 0.994812 0.365656 5 6 0 -1.969759 1.182392 -0.474867 6 6 0 -2.819917 0.156592 -0.743924 7 1 0 -3.260866 -1.955811 -0.454002 8 1 0 -1.255931 -2.381234 0.961100 9 1 0 -2.144502 2.180282 -0.877466 10 1 0 -3.702764 0.293559 -1.364202 11 8 0 1.678797 1.161001 -0.405658 12 16 0 2.011528 -0.269641 -0.250033 13 8 0 1.770304 -1.366753 -1.136538 14 6 0 0.141338 2.004104 0.509472 15 1 0 0.079135 2.920998 -0.066541 16 1 0 0.830784 2.056778 1.347584 17 6 0 0.671875 -0.611007 1.526091 18 1 0 1.193129 0.131951 2.120045 19 1 0 0.887739 -1.619422 1.858409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359236 0.000000 3 C 2.451621 1.452965 0.000000 4 C 2.838037 2.482873 1.444724 0.000000 5 C 2.427388 2.818591 2.489321 1.451364 0.000000 6 C 1.441826 2.435270 2.851255 2.451066 1.359201 7 H 1.090265 2.139209 3.450705 3.927647 3.393481 8 H 2.137704 1.089324 2.181227 3.458140 3.907811 9 H 3.428851 3.908599 3.463147 2.180437 1.090140 10 H 2.177902 3.398324 3.938118 3.449842 2.141086 11 O 4.834558 4.164108 2.962929 2.602786 3.649275 12 S 4.656192 3.743923 2.789137 3.145017 4.243771 13 O 4.432077 3.657127 3.240453 3.801031 4.574278 14 C 4.219914 3.755349 2.453971 1.388642 2.469992 15 H 4.859597 4.622154 3.438434 2.161604 2.717986 16 H 4.924719 4.215015 2.782117 2.180907 3.453827 17 C 3.708885 2.470850 1.392569 2.469037 3.768069 18 H 4.601790 3.436528 2.168371 2.793030 4.223844 19 H 4.046849 2.696799 2.152739 3.451972 4.632455 6 7 8 9 10 6 C 0.000000 7 H 2.177323 0.000000 8 H 3.434199 2.490634 0.000000 9 H 2.137602 4.304980 4.997731 0.000000 10 H 1.087623 2.466456 4.306802 2.494959 0.000000 11 O 4.621871 5.840986 4.798759 3.984865 5.534660 12 S 4.875291 5.539215 4.074550 4.865016 5.849077 13 O 4.852304 5.111312 3.819340 5.289072 5.723892 14 C 3.708549 5.308879 4.624664 2.679496 4.605837 15 H 4.062671 5.923596 5.563462 2.480085 4.784362 16 H 4.616572 6.007344 4.919319 3.717314 5.569182 17 C 4.234949 4.603880 2.677565 4.636848 5.320668 18 H 4.930261 5.551805 3.695559 4.931583 6.011312 19 H 4.865499 4.761441 2.445576 5.578284 5.925997 11 12 13 14 15 11 O 0.000000 12 S 1.477047 0.000000 13 O 2.632889 1.430991 0.000000 14 C 1.977894 3.040456 4.089689 0.000000 15 H 2.402396 3.734700 4.731781 1.084599 0.000000 16 H 2.143689 3.059210 4.332912 1.086528 1.819780 17 C 2.808124 2.250737 2.977800 2.855484 3.919551 18 H 2.770197 2.539355 3.631058 2.684244 3.714959 19 H 3.671856 2.744146 3.132487 3.937853 4.997468 16 17 18 19 16 H 0.000000 17 C 2.678469 0.000000 18 H 2.105456 1.084655 0.000000 19 H 3.711958 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): 1.6822972 0.8201565 0.6946028 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0688059474 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.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) = -0.746255001968E-02 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.75D-04 Max=5.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.42D-05 Max=1.01D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.73D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.72D-06 Max=9.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.47D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.02D-07 Max=7.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.60D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.68D-08 Max=4.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.55D-09 Max=7.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000528643 0.000841341 -0.000224385 2 6 0.000576294 0.000758999 0.000705652 3 6 -0.001079847 0.000370540 -0.002071954 4 6 -0.000247170 -0.002678142 -0.001197011 5 6 0.001369315 0.000057951 0.000915840 6 6 -0.000096295 -0.000663837 0.000510853 7 1 0.000019398 0.000008006 0.000017437 8 1 0.000013925 0.000045036 0.000019401 9 1 0.000087040 -0.000015575 0.000053443 10 1 0.000014020 0.000062234 0.000040310 11 8 -0.010783033 0.005803690 0.005430825 12 16 -0.004946353 -0.000774565 0.008343667 13 8 -0.001155070 0.000963706 0.000420973 14 6 0.010213959 -0.004572196 -0.005963749 15 1 0.000759194 -0.000468011 -0.000661091 16 1 -0.000487127 0.000189052 0.000278437 17 6 0.006366541 0.000263139 -0.006497630 18 1 -0.000292737 -0.000189429 0.000242805 19 1 0.000196589 -0.000001939 -0.000363824 ------------------------------------------------------------------- Cartesian Forces: Max 0.010783033 RMS 0.003084427 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 = 0.017422654 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 0.79698 # 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 -2.559996 -1.156028 -0.211604 2 6 0 -1.466162 -1.387482 0.565720 3 6 0 -0.535295 -0.323691 0.886256 4 6 0 -0.801812 0.989913 0.363458 5 6 0 -1.967366 1.182428 -0.473114 6 6 0 -2.820080 0.155390 -0.742965 7 1 0 -3.260389 -1.955779 -0.453698 8 1 0 -1.255585 -2.380176 0.961463 9 1 0 -2.142616 2.179906 -0.876240 10 1 0 -3.702359 0.294948 -1.363403 11 8 0 1.663430 1.169535 -0.397856 12 16 0 2.008116 -0.270229 -0.244141 13 8 0 1.768651 -1.365586 -1.136031 14 6 0 0.160483 1.995146 0.497836 15 1 0 0.096045 2.910486 -0.081536 16 1 0 0.822631 2.061253 1.357618 17 6 0 0.683666 -0.610477 1.513643 18 1 0 1.187289 0.129226 2.127061 19 1 0 0.891875 -1.619355 1.850505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361718 0.000000 3 C 2.448979 1.449451 0.000000 4 C 2.833191 2.476747 1.438716 0.000000 5 C 2.426515 2.816881 2.483366 1.447560 0.000000 6 C 1.438682 2.434380 2.846774 2.448266 1.361891 7 H 1.090303 2.140426 3.447510 3.922938 3.394205 8 H 2.139185 1.089219 2.180277 3.452684 3.905995 9 H 3.427011 3.906801 3.458015 2.179607 1.090039 10 H 2.176458 3.398921 3.933698 3.446476 2.142531 11 O 4.824962 4.154655 2.951789 2.586365 3.631598 12 S 4.653315 3.738280 2.783809 3.138922 4.238761 13 O 4.431214 3.655195 3.237800 3.795276 4.570520 14 C 4.223057 3.754032 2.451934 1.398057 2.476085 15 H 4.858807 4.618653 3.434401 2.166279 2.719776 16 H 4.924989 4.214196 2.784619 2.185164 3.450797 17 C 3.714222 2.474683 1.400617 2.467959 3.766920 18 H 4.600366 3.432053 2.170719 2.794208 4.221610 19 H 4.047515 2.695325 2.155304 3.447922 4.628656 6 7 8 9 10 6 C 0.000000 7 H 2.175910 0.000000 8 H 3.432466 2.490388 0.000000 9 H 2.139014 4.304863 4.995831 0.000000 10 H 1.087583 2.467524 4.306739 2.494633 0.000000 11 O 4.609713 5.832212 4.792583 3.966823 5.521674 12 S 4.872520 5.535534 4.069042 4.861202 5.846512 13 O 4.850188 5.109320 3.817706 5.285453 5.721977 14 C 3.715918 5.312023 4.622083 2.688213 4.612639 15 H 4.065935 5.923233 5.559304 2.485338 4.786658 16 H 4.616720 6.007367 4.919575 3.714417 5.567704 17 C 4.237343 4.608236 2.682804 4.635261 5.323008 18 H 4.929172 5.548819 3.690982 4.930859 6.009947 19 H 4.863581 4.760654 2.445573 5.574734 5.924589 11 12 13 14 15 11 O 0.000000 12 S 1.488408 0.000000 13 O 2.642501 1.432696 0.000000 14 C 1.934618 3.015991 4.068199 0.000000 15 H 2.363824 3.714755 4.711089 1.085206 0.000000 16 H 2.140980 3.067053 4.342403 1.087214 1.822166 17 C 2.789661 2.227048 2.961107 2.845146 3.909869 18 H 2.772031 2.540850 3.635961 2.681484 3.715389 19 H 3.664469 2.730142 3.122904 3.928010 4.988545 16 17 18 19 16 H 0.000000 17 C 2.679887 0.000000 18 H 2.111337 1.084931 0.000000 19 H 3.714109 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): 1.6894963 0.8229164 0.6961783 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3535377432 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.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) = -0.954750091944E-02 A.U. after 16 cycles NFock= 15 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.93D-04 Max=6.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.77D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=8.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.40D-06 Max=2.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.36D-07 Max=8.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.70D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.27D-08 Max=5.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.69D-09 Max=9.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000877853 0.001313021 -0.000409991 2 6 0.000866002 0.001200640 0.001129631 3 6 -0.001800451 0.000460883 -0.003166648 4 6 -0.000519861 -0.004031327 -0.001889888 5 6 0.002007879 0.000126564 0.001545081 6 6 -0.000189257 -0.001135294 0.000785856 7 1 0.000039240 0.000002964 0.000014798 8 1 0.000024331 0.000068217 0.000020645 9 1 0.000126855 -0.000026893 0.000081084 10 1 0.000029064 0.000091099 0.000043618 11 8 -0.016696208 0.009814918 0.008459327 12 16 -0.007093379 -0.001732221 0.012595180 13 8 -0.001785052 0.001164973 0.000540975 14 6 0.016043500 -0.007230995 -0.009335598 15 1 0.001091070 -0.000676690 -0.000949636 16 1 -0.000749696 0.000339679 0.000496872 17 6 0.009685519 0.000504893 -0.009877201 18 1 -0.000464770 -0.000261994 0.000429408 19 1 0.000263068 0.000007563 -0.000513513 ------------------------------------------------------------------- Cartesian Forces: Max 0.016696208 RMS 0.004783573 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003863 at pt 69 Maximum DWI gradient std dev = 0.009328620 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 1.06267 # 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 -2.561070 -1.154425 -0.212113 2 6 0 -1.465161 -1.386025 0.567095 3 6 0 -0.537550 -0.323134 0.882401 4 6 0 -0.802468 0.985013 0.361154 5 6 0 -1.965010 1.182584 -0.471186 6 6 0 -2.820318 0.153979 -0.742004 7 1 0 -3.259802 -1.955849 -0.453558 8 1 0 -1.255242 -2.379206 0.961695 9 1 0 -2.140861 2.179517 -0.875101 10 1 0 -3.701854 0.296245 -1.362858 11 8 0 1.648156 1.178839 -0.390102 12 16 0 2.004983 -0.271112 -0.238435 13 8 0 1.767012 -1.364659 -1.135591 14 6 0 0.180027 1.986238 0.486240 15 1 0 0.111380 2.900927 -0.095010 16 1 0 0.813325 2.066606 1.367290 17 6 0 0.695341 -0.609876 1.501655 18 1 0 1.180914 0.126275 2.134268 19 1 0 0.895434 -1.619204 1.843397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364485 0.000000 3 C 2.446148 1.445552 0.000000 4 C 2.828165 2.470506 1.432874 0.000000 5 C 2.425699 2.815249 2.477302 1.443375 0.000000 6 C 1.435240 2.433475 2.842069 2.445260 1.364889 7 H 1.090322 2.141767 3.444009 3.918025 3.395078 8 H 2.140818 1.089120 2.179175 3.447263 3.904262 9 H 3.425098 3.905072 3.452923 2.178638 1.089929 10 H 2.174867 3.399640 3.929076 3.442828 2.144132 11 O 4.815952 4.145781 2.941513 2.570508 3.614078 12 S 4.650783 3.732802 2.779110 3.133550 4.234177 13 O 4.430498 3.653292 3.235440 3.789912 4.567042 14 C 4.226710 3.753045 2.450522 1.408330 2.482682 15 H 4.858147 4.615391 3.430891 2.171159 2.721325 16 H 4.925048 4.213369 2.787622 2.189278 3.446830 17 C 3.719912 2.478624 1.409154 2.467355 3.765963 18 H 4.598711 3.427069 2.173076 2.795562 4.219125 19 H 4.048279 2.693646 2.157952 3.444105 4.624873 6 7 8 9 10 6 C 0.000000 7 H 2.174332 0.000000 8 H 3.430609 2.490067 0.000000 9 H 2.140603 4.304762 4.994005 0.000000 10 H 1.087569 2.468636 4.306681 2.494257 0.000000 11 O 4.597981 5.823946 4.787145 3.948827 5.508887 12 S 4.870094 5.531960 4.063673 4.857875 5.844161 13 O 4.848172 5.107204 3.816010 5.282094 5.720031 14 C 3.723954 5.315608 4.619865 2.697616 4.619983 15 H 4.069297 5.922981 5.555546 2.490294 4.788795 16 H 4.616343 6.007162 4.920236 3.710563 5.565494 17 C 4.239968 4.612770 2.688281 4.633974 5.325581 18 H 4.927836 5.545452 3.686085 4.930141 6.008345 19 H 4.861613 4.759760 2.445487 5.571319 5.923181 11 12 13 14 15 11 O 0.000000 12 S 1.500895 0.000000 13 O 2.653161 1.434352 0.000000 14 C 1.890839 2.991863 4.046896 0.000000 15 H 2.326875 3.697044 4.692457 1.085920 0.000000 16 H 2.138574 3.076251 4.352874 1.088013 1.824045 17 C 2.772382 2.204050 2.945037 2.834858 3.900781 18 H 2.774644 2.542975 3.641204 2.679035 3.716488 19 H 3.658436 2.717071 3.114291 3.918277 4.980336 16 17 18 19 16 H 0.000000 17 C 2.682449 0.000000 18 H 2.118552 1.085311 0.000000 19 H 3.717340 1.084236 1.792429 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6962277 0.8255359 0.6976172 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6205258092 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.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) = -0.125970672708E-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=6.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=9.98D-09 Max=1.12D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.97D-09 Max=1.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001317128 0.001846231 -0.000636136 2 6 0.001196764 0.001667414 0.001634299 3 6 -0.002622084 0.000381952 -0.004348358 4 6 -0.000878095 -0.005396422 -0.002760603 5 6 0.002682760 0.000265101 0.002291789 6 6 -0.000315011 -0.001714842 0.001101972 7 1 0.000063855 -0.000006117 0.000007820 8 1 0.000032357 0.000088227 0.000017981 9 1 0.000166868 -0.000038772 0.000106542 10 1 0.000049875 0.000121348 0.000039653 11 8 -0.023200655 0.014694970 0.011759145 12 16 -0.009178019 -0.003111207 0.017158856 13 8 -0.002493352 0.001309188 0.000656848 14 6 0.022594502 -0.010191941 -0.013074875 15 1 0.001397942 -0.000872465 -0.001208968 16 1 -0.001068217 0.000534593 0.000704544 17 6 0.013215222 0.000757706 -0.013406818 18 1 -0.000656144 -0.000349886 0.000621051 19 1 0.000328558 0.000014921 -0.000664740 ------------------------------------------------------------------- Cartesian Forces: Max 0.023200655 RMS 0.006662020 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 = 0.000001574 at pt 71 Maximum DWI gradient std dev = 0.005949141 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 1.32838 # 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 -2.562248 -1.152798 -0.212682 2 6 0 -1.464131 -1.384582 0.568543 3 6 0 -0.539906 -0.322849 0.878582 4 6 0 -0.803280 0.980298 0.358691 5 6 0 -1.962708 1.182848 -0.469135 6 6 0 -2.820607 0.152438 -0.741030 7 1 0 -3.259135 -1.955996 -0.453533 8 1 0 -1.254946 -2.378340 0.961833 9 1 0 -2.139204 2.179136 -0.874044 10 1 0 -3.701268 0.297491 -1.362509 11 8 0 1.632922 1.188771 -0.382385 12 16 0 2.002059 -0.272218 -0.232837 13 8 0 1.765365 -1.363878 -1.135186 14 6 0 0.199837 1.977275 0.474638 15 1 0 0.125444 2.892128 -0.107228 16 1 0 0.803176 2.072565 1.376165 17 6 0 0.706800 -0.609252 1.490025 18 1 0 1.174359 0.123128 2.141224 19 1 0 0.898729 -1.619055 1.836677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367443 0.000000 3 C 2.443265 1.441386 0.000000 4 C 2.823213 2.464431 1.427532 0.000000 5 C 2.424966 2.813726 2.471403 1.438956 0.000000 6 C 1.431622 2.432579 2.837365 2.442201 1.368088 7 H 1.090315 2.143174 3.440335 3.913151 3.396073 8 H 2.142541 1.089032 2.177901 3.442126 3.902647 9 H 3.423178 3.903443 3.448099 2.177508 1.089813 10 H 2.173201 3.400458 3.924477 3.439053 2.145825 11 O 4.807411 4.137408 2.931930 2.554944 3.596681 12 S 4.648519 3.727470 2.774780 3.128679 4.229945 13 O 4.429877 3.651406 3.233153 3.784808 4.563767 14 C 4.230707 3.752291 2.449686 1.419032 2.489663 15 H 4.857596 4.612338 3.427913 2.175937 2.722681 16 H 4.924782 4.212458 2.790962 2.192944 3.441924 17 C 3.725766 2.482581 1.417803 2.467171 3.765130 18 H 4.596857 3.421716 2.175285 2.797003 4.216417 19 H 4.049152 2.691886 2.160501 3.440627 4.621174 6 7 8 9 10 6 C 0.000000 7 H 2.172661 0.000000 8 H 3.428684 2.489661 0.000000 9 H 2.142314 4.304694 4.992289 0.000000 10 H 1.087584 2.469802 4.306638 2.493838 0.000000 11 O 4.586561 5.816085 4.782362 3.930839 5.496236 12 S 4.867926 5.528470 4.058456 4.854931 5.841975 13 O 4.846207 5.104983 3.814302 5.278903 5.718033 14 C 3.732420 5.319456 4.617915 2.707546 4.627678 15 H 4.072693 5.922804 5.552134 2.494994 4.790782 16 H 4.615323 6.006619 4.921188 3.705726 5.562485 17 C 4.242686 4.617334 2.693901 4.632891 5.328245 18 H 4.926257 5.541786 3.681009 4.929373 6.006520 19 H 4.859653 4.758826 2.445441 5.568061 5.921817 11 12 13 14 15 11 O 0.000000 12 S 1.514304 0.000000 13 O 2.664633 1.435959 0.000000 14 C 1.846608 2.967954 4.025633 0.000000 15 H 2.291207 3.681107 4.675428 1.086765 0.000000 16 H 2.135900 3.086133 4.363695 1.088967 1.825229 17 C 2.756176 2.181638 2.929463 2.824562 3.892153 18 H 2.777495 2.545104 3.646277 2.676764 3.717946 19 H 3.653377 2.704477 3.106146 3.908605 4.972676 16 17 18 19 16 H 0.000000 17 C 2.685962 0.000000 18 H 2.126828 1.085841 0.000000 19 H 3.721459 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): 1.7025893 0.8280550 0.6989473 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8764700656 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.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) = -0.166430620875E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.99D-03 Max=6.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.80D-04 Max=6.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.98D-05 Max=9.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.44D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.61D-06 Max=6.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=5.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=2.05D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.25D-08 Max=7.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.95D-09 Max=1.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001781075 0.002343051 -0.000837998 2 6 0.001496385 0.002067828 0.002144265 3 6 -0.003278614 0.000035928 -0.005422446 4 6 -0.001125013 -0.006455434 -0.003759299 5 6 0.003285259 0.000459660 0.003038589 6 6 -0.000449289 -0.002273738 0.001429927 7 1 0.000088474 -0.000017687 -0.000000937 8 1 0.000032955 0.000100398 0.000013885 9 1 0.000201909 -0.000047493 0.000127411 10 1 0.000073627 0.000151202 0.000031196 11 8 -0.029509012 0.019759947 0.014924206 12 16 -0.011038193 -0.004641653 0.021604658 13 8 -0.003220177 0.001462872 0.000786204 14 6 0.028961696 -0.013180233 -0.016744460 15 1 0.001648003 -0.001034415 -0.001413362 16 1 -0.001388901 0.000733668 0.000834728 17 6 0.016420375 0.000963821 -0.016692686 18 1 -0.000822076 -0.000443308 0.000758416 19 1 0.000403668 0.000015587 -0.000822298 ------------------------------------------------------------------- Cartesian Forces: Max 0.029509012 RMS 0.008487371 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 = 0.000003296 at pt 27 Maximum DWI gradient std dev = 0.004626079 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 1.59410 # 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 -2.563501 -1.151182 -0.213257 2 6 0 -1.463112 -1.383187 0.570037 3 6 0 -0.542157 -0.322920 0.874848 4 6 0 -0.804047 0.975911 0.356024 5 6 0 -1.960478 1.183205 -0.467011 6 6 0 -2.820929 0.150854 -0.740030 7 1 0 -3.258421 -1.956199 -0.453576 8 1 0 -1.254739 -2.377586 0.961922 9 1 0 -2.137622 2.178786 -0.873047 10 1 0 -3.700617 0.298723 -1.362294 11 8 0 1.617687 1.199190 -0.374692 12 16 0 1.999268 -0.273478 -0.227266 13 8 0 1.763683 -1.363149 -1.134786 14 6 0 0.219780 1.968151 0.462981 15 1 0 0.138510 2.883893 -0.118453 16 1 0 0.792507 2.078857 1.383894 17 6 0 0.717982 -0.608641 1.478626 18 1 0 1.167927 0.119813 2.147565 19 1 0 0.902042 -1.618969 1.829984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370486 0.000000 3 C 2.440456 1.437092 0.000000 4 C 2.818561 2.458762 1.422929 0.000000 5 C 2.424333 2.812331 2.465894 1.434465 0.000000 6 C 1.427955 2.431711 2.832859 2.439234 1.371373 7 H 1.090284 2.144588 3.436626 3.908538 3.397160 8 H 2.144288 1.088955 2.176467 3.437467 3.901173 9 H 3.421314 3.901936 3.443716 2.176223 1.089692 10 H 2.171530 3.401345 3.920091 3.435304 2.147539 11 O 4.799233 4.129468 2.922857 2.539408 3.579391 12 S 4.646442 3.722261 2.770548 3.124064 4.225990 13 O 4.429297 3.649525 3.230728 3.779809 4.560616 14 C 4.234878 3.751673 2.449324 1.429756 2.496908 15 H 4.857128 4.609467 3.425435 2.180353 2.723892 16 H 4.924107 4.211405 2.794457 2.195903 3.436126 17 C 3.731615 2.486489 1.426231 2.467308 3.764354 18 H 4.594830 3.416134 2.177202 2.798429 4.213517 19 H 4.050141 2.690170 2.162807 3.437542 4.617616 6 7 8 9 10 6 C 0.000000 7 H 2.170974 0.000000 8 H 3.426748 2.489165 0.000000 9 H 2.144088 4.304678 4.990704 0.000000 10 H 1.087625 2.471029 4.306615 2.493381 0.000000 11 O 4.575346 5.808539 4.778148 3.912840 5.483662 12 S 4.865931 5.525039 4.053394 4.852267 5.839896 13 O 4.844244 5.102674 3.812629 5.275794 5.715956 14 C 3.741085 5.323390 4.616122 2.717846 4.635529 15 H 4.076045 5.922664 5.549011 2.499474 4.792613 16 H 4.613585 6.005663 4.922313 3.699922 5.558649 17 C 4.245369 4.621807 2.699589 4.631910 5.330868 18 H 4.924443 5.537898 3.675876 4.928501 6.004485 19 H 4.857751 4.757921 2.445554 5.564969 5.920527 11 12 13 14 15 11 O 0.000000 12 S 1.528427 0.000000 13 O 2.676685 1.437524 0.000000 14 C 1.801982 2.944133 4.004255 0.000000 15 H 2.256512 3.666504 4.659559 1.087775 0.000000 16 H 2.132454 3.096060 4.374282 1.090116 1.825607 17 C 2.740895 2.159652 2.914223 2.814177 3.883844 18 H 2.780129 2.546689 3.650743 2.674539 3.719499 19 H 3.648940 2.691937 3.098020 3.898924 4.965396 16 17 18 19 16 H 0.000000 17 C 2.690199 0.000000 18 H 2.135881 1.086542 0.000000 19 H 3.726246 1.085400 1.787432 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7086988 0.8305152 0.7001981 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1282669005 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.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) = -0.215875406215E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-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=9.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.81D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.23D-06 Max=2.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.36D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=2.16D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=5.16D-08 Max=6.26D-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 -0.002193848 0.002711651 -0.000951212 2 6 0.001690851 0.002322895 0.002578991 3 6 -0.003542649 -0.000571735 -0.006241772 4 6 -0.001072602 -0.006999627 -0.004793993 5 6 0.003718933 0.000675898 0.003666276 6 6 -0.000564804 -0.002678327 0.001739505 7 1 0.000107952 -0.000029381 -0.000008306 8 1 0.000022877 0.000102359 0.000011719 9 1 0.000227726 -0.000050082 0.000143504 10 1 0.000096614 0.000179017 0.000022592 11 8 -0.034820527 0.024254231 0.017547335 12 16 -0.012582806 -0.006017517 0.025560931 13 8 -0.003907196 0.001694691 0.000944208 14 6 0.034225950 -0.015894527 -0.019904663 15 1 0.001816573 -0.001149203 -0.001547683 16 1 -0.001653486 0.000894592 0.000844540 17 6 0.018861078 0.001078334 -0.019427574 18 1 -0.000924909 -0.000530278 0.000801690 19 1 0.000494271 0.000007007 -0.000986086 ------------------------------------------------------------------- Cartesian Forces: Max 0.034820527 RMS 0.010031305 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 = 0.000005439 at pt 28 Maximum DWI gradient std dev = 0.003865282 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 1.85982 # 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 -2.564804 -1.149609 -0.213794 2 6 0 -1.462145 -1.381871 0.571556 3 6 0 -0.544147 -0.323379 0.871206 4 6 0 -0.804596 0.971919 0.353123 5 6 0 -1.958336 1.183638 -0.464850 6 6 0 -2.821266 0.149299 -0.738992 7 1 0 -3.257691 -1.956442 -0.453650 8 1 0 -1.254660 -2.376950 0.962001 9 1 0 -2.136101 2.178486 -0.872080 10 1 0 -3.699914 0.299976 -1.362157 11 8 0 1.602438 1.209969 -0.367026 12 16 0 1.996538 -0.274834 -0.221634 13 8 0 1.761941 -1.362389 -1.134361 14 6 0 0.239729 1.958792 0.451237 15 1 0 0.150760 2.876081 -0.128906 16 1 0 0.781606 2.085248 1.390231 17 6 0 0.728869 -0.608070 1.467322 18 1 0 1.161849 0.116345 2.153031 19 1 0 0.905591 -1.618990 1.823031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373527 0.000000 3 C 2.437813 1.432800 0.000000 4 C 2.814358 2.453652 1.419169 0.000000 5 C 2.423814 2.811081 2.460910 1.430043 0.000000 6 C 1.424348 2.430890 2.828680 2.436468 1.374649 7 H 1.090231 2.145965 3.432996 3.904339 3.398316 8 H 2.146005 1.088890 2.174909 3.433397 3.899853 9 H 3.419553 3.900569 3.439868 2.174818 1.089568 10 H 2.169910 3.402273 3.916037 3.431699 2.149212 11 O 4.791346 4.121922 2.914138 2.523706 3.562215 12 S 4.644473 3.717145 2.766176 3.119469 4.222241 13 O 4.428706 3.647637 3.227983 3.774746 4.557516 14 C 4.239083 3.751117 2.449314 1.440194 2.504310 15 H 4.856714 4.606763 3.423399 2.184236 2.724978 16 H 4.922971 4.210173 2.797943 2.197982 3.429505 17 C 3.737338 2.490323 1.434215 2.467655 3.763586 18 H 4.592651 3.410434 2.178728 2.799747 4.210460 19 H 4.051248 2.688604 2.164791 3.434848 4.614239 6 7 8 9 10 6 C 0.000000 7 H 2.169339 0.000000 8 H 3.424845 2.488580 0.000000 9 H 2.145872 4.304728 4.989267 0.000000 10 H 1.087686 2.472320 4.306612 2.492888 0.000000 11 O 4.564267 5.801252 4.774444 3.894840 5.471134 12 S 4.864029 5.521645 4.048478 4.849800 5.837872 13 O 4.842241 5.100291 3.811030 5.272695 5.713773 14 C 3.749747 5.327272 4.614406 2.728369 4.643367 15 H 4.079275 5.922523 5.546136 2.503733 4.794259 16 H 4.611092 6.004254 4.923512 3.693204 5.553994 17 C 4.247927 4.626111 2.705305 4.630956 5.333349 18 H 4.922407 5.533857 3.670776 4.927494 6.002250 19 H 4.855952 4.757108 2.445928 5.562044 5.919335 11 12 13 14 15 11 O 0.000000 12 S 1.543079 0.000000 13 O 2.689102 1.439055 0.000000 14 C 1.757062 2.920311 3.982649 0.000000 15 H 2.222611 3.652911 4.644509 1.088990 0.000000 16 H 2.127870 3.105504 4.384155 1.091481 1.825147 17 C 2.726394 2.137897 2.899136 2.803653 3.875754 18 H 2.782233 2.547305 3.654273 2.672269 3.720978 19 H 3.644853 2.679100 3.089554 3.889180 4.958376 16 17 18 19 16 H 0.000000 17 C 2.694937 0.000000 18 H 2.145466 1.087404 0.000000 19 H 3.731496 1.086148 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): 1.7146705 0.8329531 0.7013953 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3818483026 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.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) = -0.272265002604E-01 A.U. after 17 cycles NFock= 16 Conv=0.46D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.29D-04 Max=5.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.05D-05 Max=9.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=3.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.53D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.16D-06 Max=2.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.05D-07 Max=6.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=2.08D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=4.87D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.23D-09 Max=7.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002502549 0.002905208 -0.000939769 2 6 0.001741094 0.002394524 0.002886294 3 6 -0.003334186 -0.001338375 -0.006766425 4 6 -0.000645075 -0.007020610 -0.005767715 5 6 0.003940955 0.000878458 0.004099318 6 6 -0.000643551 -0.002849706 0.002011130 7 1 0.000118491 -0.000038662 -0.000011672 8 1 0.000001590 0.000094410 0.000014352 9 1 0.000242167 -0.000045486 0.000156356 10 1 0.000115436 0.000203628 0.000017947 11 8 -0.038527151 0.027597203 0.019316416 12 16 -0.013782336 -0.007029054 0.028803528 13 8 -0.004515369 0.002047271 0.001138087 14 6 0.037730811 -0.018041656 -0.022221789 15 1 0.001888450 -0.001209212 -0.001608885 16 1 -0.001821336 0.000990002 0.000731617 17 6 0.020342943 0.001075242 -0.021454329 18 1 -0.000948323 -0.000601554 0.000744422 19 1 0.000597938 -0.000011633 -0.001148880 ------------------------------------------------------------------- Cartesian Forces: Max 0.038527151 RMS 0.011135760 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 = 0.000006598 at pt 28 Maximum DWI gradient std dev = 0.003246349 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 2.12555 # 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 -2.566142 -1.148094 -0.214253 2 6 0 -1.461257 -1.380656 0.573089 3 6 0 -0.545769 -0.324223 0.867626 4 6 0 -0.804795 0.968323 0.349956 5 6 0 -1.956285 1.184137 -0.462676 6 6 0 -2.821608 0.147830 -0.737900 7 1 0 -3.256979 -1.956706 -0.453723 8 1 0 -1.254745 -2.376433 0.962112 9 1 0 -2.134630 2.178254 -0.871105 10 1 0 -3.699170 0.301278 -1.362042 11 8 0 1.587204 1.221000 -0.359414 12 16 0 1.993803 -0.276247 -0.215853 13 8 0 1.760105 -1.361520 -1.133884 14 6 0 0.259549 1.949184 0.439394 15 1 0 0.162274 2.868611 -0.138760 16 1 0 0.770706 2.091555 1.395036 17 6 0 0.739496 -0.607571 1.455969 18 1 0 1.156283 0.112722 2.157464 19 1 0 0.909546 -1.619156 1.815597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376504 0.000000 3 C 2.435391 1.428608 0.000000 4 C 2.810675 2.449170 1.416245 0.000000 5 C 2.423415 2.809986 2.456502 1.425789 0.000000 6 C 1.420876 2.430127 2.824887 2.433962 1.377848 7 H 1.090163 2.147276 3.429522 3.900628 3.399526 8 H 2.147653 1.088833 2.173279 3.429953 3.898696 9 H 3.417931 3.899356 3.436576 2.173335 1.089446 10 H 2.168375 3.403218 3.912366 3.428307 2.150802 11 O 4.783718 4.114765 2.905670 2.507730 3.545185 12 S 4.642544 3.712086 2.761459 3.114682 4.218629 13 O 4.428056 3.645722 3.224761 3.769437 4.554387 14 C 4.243220 3.750585 2.449551 1.450144 2.511762 15 H 4.856323 4.604221 3.421743 2.187501 2.725925 16 H 4.921350 4.208741 2.801294 2.199101 3.422131 17 C 3.742866 2.494083 1.441645 2.468105 3.762798 18 H 4.590332 3.404694 2.179813 2.800887 4.207272 19 H 4.052480 2.687269 2.166436 3.432509 4.611070 6 7 8 9 10 6 C 0.000000 7 H 2.167805 0.000000 8 H 3.423011 2.487910 0.000000 9 H 2.147628 4.304855 4.987992 0.000000 10 H 1.087757 2.473675 4.306628 2.492357 0.000000 11 O 4.553303 5.794206 4.771230 3.876882 5.458654 12 S 4.862155 5.518263 4.043693 4.847462 5.835857 13 O 4.840148 5.097842 3.809537 5.269537 5.711448 14 C 3.758248 5.331004 4.612731 2.738974 4.651046 15 H 4.082299 5.922345 5.543496 2.507726 4.795661 16 H 4.607841 6.002380 4.924712 3.685633 5.548546 17 C 4.250312 4.630216 2.711045 4.629978 5.335630 18 H 4.920161 5.529712 3.665763 4.926334 5.999825 19 H 4.854287 4.756436 2.446643 5.559290 5.918254 11 12 13 14 15 11 O 0.000000 12 S 1.558101 0.000000 13 O 2.701686 1.440560 0.000000 14 C 1.712021 2.896468 3.960762 0.000000 15 H 2.189461 3.640134 4.630048 1.090445 0.000000 16 H 2.121941 3.114067 4.392957 1.093070 1.823880 17 C 2.712545 2.116141 2.883994 2.792986 3.867840 18 H 2.783640 2.546639 3.656633 2.669923 3.722314 19 H 3.640932 2.665673 3.080465 3.879367 4.951564 16 17 18 19 16 H 0.000000 17 C 2.699994 0.000000 18 H 2.155399 1.088407 0.000000 19 H 3.737047 1.086993 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): 1.7206082 0.8353996 0.7025583 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6418897712 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.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) = -0.332931076427E-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=6.59D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.91D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=4.71D-08 Max=4.29D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.50D-09 Max=6.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002686319 0.002924235 -0.000799080 2 6 0.001648755 0.002285743 0.003049056 3 6 -0.002707615 -0.002129372 -0.007041682 4 6 0.000109989 -0.006654212 -0.006606448 5 6 0.003961202 0.001041841 0.004313621 6 6 -0.000680122 -0.002774124 0.002237758 7 1 0.000118030 -0.000043391 -0.000009387 8 1 -0.000029209 0.000078783 0.000023514 9 1 0.000244998 -0.000034320 0.000168161 10 1 0.000127758 0.000224214 0.000020237 11 8 -0.040247212 0.029447617 0.020026849 12 16 -0.014628001 -0.007597741 0.031241768 13 8 -0.005028480 0.002529987 0.001365586 14 6 0.039121166 -0.019353164 -0.023482575 15 1 0.001857076 -0.001210241 -0.001601990 16 1 -0.001877003 0.001012077 0.000526149 17 6 0.020885286 0.000944620 -0.022737727 18 1 -0.000895991 -0.000652920 0.000605645 19 1 0.000705691 -0.000039630 -0.001299457 ------------------------------------------------------------------- Cartesian Forces: Max 0.040247212 RMS 0.011718752 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 = 0.000007098 at pt 19 Maximum DWI gradient std dev = 0.002860096 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 2.39128 # 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 -2.567512 -1.146643 -0.214601 2 6 0 -1.460465 -1.379563 0.574633 3 6 0 -0.546952 -0.325438 0.864039 4 6 0 -0.804547 0.965064 0.346478 5 6 0 -1.954313 1.184692 -0.460496 6 6 0 -2.821950 0.146490 -0.736729 7 1 0 -3.256317 -1.956972 -0.453760 8 1 0 -1.255032 -2.376036 0.962299 9 1 0 -2.133204 2.178108 -0.870077 10 1 0 -3.698397 0.302663 -1.361893 11 8 0 1.572054 1.232186 -0.351915 12 16 0 1.991002 -0.277695 -0.209815 13 8 0 1.758134 -1.360465 -1.133327 14 6 0 0.279085 1.939371 0.427466 15 1 0 0.173045 2.861456 -0.148154 16 1 0 0.759971 2.097656 1.398260 17 6 0 0.749947 -0.607177 1.444399 18 1 0 1.151333 0.108912 2.160774 19 1 0 0.914046 -1.619513 1.807482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379382 0.000000 3 C 2.433208 1.424585 0.000000 4 C 2.807518 2.445314 1.414080 0.000000 5 C 2.423138 2.809054 2.452662 1.421761 0.000000 6 C 1.417585 2.429434 2.821487 2.431731 1.380928 7 H 1.090084 2.148506 3.426245 3.897416 3.400781 8 H 2.149210 1.088782 2.171632 3.427116 3.897707 9 H 3.416466 3.898306 3.433817 2.171822 1.089327 10 H 2.166949 3.404168 3.909078 3.425153 2.152283 11 O 4.776367 4.108028 2.897399 2.491453 3.528358 12 S 4.640597 3.707033 2.756202 3.109503 4.215083 13 O 4.427300 3.643744 3.220896 3.763674 4.551131 14 C 4.247216 3.750069 2.449958 1.459483 2.519144 15 H 4.855916 4.601850 3.420413 2.190125 2.726674 16 H 4.919241 4.207107 2.804430 2.199256 3.414062 17 C 3.748178 2.497798 1.448496 2.468568 3.761973 18 H 4.587878 3.398954 2.180447 2.801809 4.203974 19 H 4.053847 2.686223 2.167771 3.430472 4.608121 6 7 8 9 10 6 C 0.000000 7 H 2.166402 0.000000 8 H 3.421266 2.487162 0.000000 9 H 2.149332 4.305065 4.986884 0.000000 10 H 1.087833 2.475094 4.306661 2.491788 0.000000 11 O 4.542476 5.787423 4.768525 3.859041 5.446257 12 S 4.860255 5.514874 4.039012 4.845203 5.833812 13 O 4.837910 5.095326 3.808175 5.266243 5.708938 14 C 3.766456 5.334521 4.611106 2.749500 4.658431 15 H 4.085029 5.922091 5.541104 2.511358 4.796733 16 H 4.603845 6.000046 4.925873 3.677266 5.542336 17 C 4.252503 4.634124 2.716841 4.628949 5.337682 18 H 4.917714 5.525489 3.660860 4.925019 5.997216 19 H 4.852777 4.755946 2.447767 5.556706 5.917291 11 12 13 14 15 11 O 0.000000 12 S 1.573356 0.000000 13 O 2.714234 1.442044 0.000000 14 C 1.667127 2.872659 3.938601 0.000000 15 H 2.157143 3.628091 4.616026 1.092165 0.000000 16 H 2.114623 3.121480 4.400439 1.094873 1.821886 17 C 2.699233 2.094086 2.868545 2.782224 3.860111 18 H 2.784305 2.544445 3.657646 2.667537 3.723533 19 H 3.637053 2.651377 3.070496 3.869532 4.944966 16 17 18 19 16 H 0.000000 17 C 2.705245 0.000000 18 H 2.165570 1.089534 0.000000 19 H 3.742799 1.087926 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): 1.7266094 0.8378828 0.7037016 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9120321270 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.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) = -0.394926473140E-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 -0.002747147 0.002797439 -0.000543502 2 6 0.001440543 0.002024403 0.003072518 3 6 -0.001781601 -0.002833142 -0.007146114 4 6 0.001068997 -0.006079557 -0.007263647 5 6 0.003815704 0.001149833 0.004317937 6 6 -0.000677319 -0.002480469 0.002420475 7 1 0.000105800 -0.000041977 -0.000000448 8 1 -0.000066584 0.000058307 0.000040073 9 1 0.000237059 -0.000018032 0.000180996 10 1 0.000132022 0.000240251 0.000031253 11 8 -0.039758223 0.029644267 0.019547966 12 16 -0.015096306 -0.007741713 0.032856268 13 8 -0.005447032 0.003127482 0.001616487 14 6 0.038244435 -0.019591482 -0.023556005 15 1 0.001722570 -0.001150182 -0.001535173 16 1 -0.001825586 0.000967802 0.000273506 17 6 0.020610233 0.000687699 -0.023301496 18 1 -0.000783238 -0.000684735 0.000414853 19 1 0.000805672 -0.000076195 -0.001425946 ------------------------------------------------------------------- Cartesian Forces: Max 0.039758223 RMS 0.011748197 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= -0.0024018281 Current lowest Hessian eigenvalue = 0.0002604775 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007312 at pt 19 Maximum DWI gradient std dev = 0.002621363 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 2.65700 # 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 -2.568922 -1.145248 -0.214801 2 6 0 -1.459783 -1.378606 0.576199 3 6 0 -0.547631 -0.327021 0.860332 4 6 0 -0.803770 0.962046 0.342616 5 6 0 -1.952400 1.185301 -0.458306 6 6 0 -2.822292 0.145312 -0.735441 7 1 0 -3.255747 -1.957211 -0.453719 8 1 0 -1.255567 -2.375761 0.962616 9 1 0 -2.131815 2.178068 -0.868932 10 1 0 -3.697607 0.304170 -1.361645 11 8 0 1.557109 1.243434 -0.344630 12 16 0 1.988072 -0.279175 -0.203375 13 8 0 1.755963 -1.359131 -1.132654 14 6 0 0.298129 1.929468 0.415487 15 1 0 0.182988 2.854638 -0.157218 16 1 0 0.749488 2.103488 1.399918 17 6 0 0.760361 -0.606933 1.432393 18 1 0 1.147068 0.104838 2.162899 19 1 0 0.919233 -1.620127 1.798458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382145 0.000000 3 C 2.431259 1.420769 0.000000 4 C 2.804846 2.442042 1.412562 0.000000 5 C 2.422984 2.808289 2.449347 1.417981 0.000000 6 C 1.414500 2.428818 2.818452 2.429752 1.383868 7 H 1.089998 2.149651 3.423177 3.894664 3.402075 8 H 2.150668 1.088733 2.170016 3.424832 3.896890 9 H 3.415169 3.897430 3.431540 2.170313 1.089215 10 H 2.165640 3.405119 3.906141 3.422222 2.153639 11 O 4.769359 4.101788 2.889325 2.474922 3.511831 12 S 4.638578 3.701917 2.750192 3.103727 4.211532 13 O 4.426378 3.641645 3.216176 3.757196 4.547619 14 C 4.251014 3.749592 2.450498 1.468127 2.526298 15 H 4.855451 4.599669 3.419382 2.192129 2.727127 16 H 4.916650 4.205279 2.807320 2.198497 3.405329 17 C 3.753286 2.501517 1.454802 2.468970 3.761106 18 H 4.585276 3.393214 2.180640 2.802500 4.200574 19 H 4.055359 2.685510 2.168845 3.428677 4.605397 6 7 8 9 10 6 C 0.000000 7 H 2.165146 0.000000 8 H 3.419625 2.486345 0.000000 9 H 2.150970 4.305364 4.985954 0.000000 10 H 1.087908 2.476574 4.306714 2.491178 0.000000 11 O 4.531860 5.780970 4.766405 3.841431 5.434021 12 S 4.858280 5.511453 4.034402 4.842982 5.831709 13 O 4.835447 5.092729 3.806968 5.262712 5.706175 14 C 3.774238 5.337774 4.609589 2.759739 4.665373 15 H 4.087358 5.921715 5.539002 2.514477 4.797348 16 H 4.599111 5.997263 4.926982 3.668126 5.535380 17 C 4.254501 4.637865 2.722757 4.627851 5.339498 18 H 4.915062 5.521188 3.656051 4.923551 5.994417 19 H 4.851435 4.755668 2.449361 5.554290 5.916450 11 12 13 14 15 11 O 0.000000 12 S 1.588717 0.000000 13 O 2.726513 1.443516 0.000000 14 C 1.622791 2.849035 3.916236 0.000000 15 H 2.125867 3.616801 4.602345 1.094161 0.000000 16 H 2.106037 3.127575 4.406433 1.096865 1.819292 17 C 2.686350 2.071337 2.852454 2.771477 3.852622 18 H 2.784284 2.540474 3.657134 2.665224 3.724754 19 H 3.633139 2.635888 3.059355 3.859793 4.938648 16 17 18 19 16 H 0.000000 17 C 2.710637 0.000000 18 H 2.175962 1.090780 0.000000 19 H 3.748727 1.088947 1.777704 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7327751 0.8404319 0.7048348 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1952053912 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.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) = -0.455225442070E-01 A.U. after 16 cycles NFock= 15 Conv=0.97D-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 -0.002697790 0.002562589 -0.000193809 2 6 0.001152373 0.001646587 0.002969860 3 6 -0.000682321 -0.003381499 -0.007153958 4 6 0.002080504 -0.005450898 -0.007709820 5 6 0.003542163 0.001191575 0.004132125 6 6 -0.000643047 -0.002015837 0.002562509 7 1 0.000081601 -0.000033204 0.000016103 8 1 -0.000107228 0.000035836 0.000064227 9 1 0.000219373 0.000001809 0.000196465 10 1 0.000127027 0.000251231 0.000052062 11 8 -0.036934839 0.028134877 0.017796550 12 16 -0.015129421 -0.007527005 0.033640161 13 8 -0.005780389 0.003809880 0.001873893 14 6 0.035060409 -0.018559522 -0.022360999 15 1 0.001490193 -0.001028949 -0.001416939 16 1 -0.001684184 0.000872313 0.000020859 17 6 0.019649652 0.000310955 -0.023173851 18 1 -0.000629388 -0.000700203 0.000202035 19 1 0.000885313 -0.000120537 -0.001517473 ------------------------------------------------------------------- Cartesian Forces: Max 0.036934839 RMS 0.011220717 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 = 0.000007437 at pt 29 Maximum DWI gradient std dev = 0.002560539 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 2.92271 # 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 -2.570394 -1.143892 -0.214798 2 6 0 -1.459221 -1.377806 0.577804 3 6 0 -0.547722 -0.328999 0.856330 4 6 0 -0.802375 0.959130 0.338247 5 6 0 -1.950513 1.185962 -0.456087 6 6 0 -2.822636 0.144335 -0.733978 7 1 0 -3.255330 -1.957383 -0.453534 8 1 0 -1.256417 -2.375611 0.963147 9 1 0 -2.130455 2.178163 -0.867574 10 1 0 -3.696822 0.305858 -1.361204 11 8 0 1.542588 1.254641 -0.337738 12 16 0 1.984944 -0.280702 -0.196322 13 8 0 1.753486 -1.357388 -1.131821 14 6 0 0.316362 1.919688 0.403533 15 1 0 0.191918 2.848233 -0.166081 16 1 0 0.739266 2.109050 1.400071 17 6 0 0.770935 -0.606910 1.419646 18 1 0 1.143552 0.100356 2.163775 19 1 0 0.925281 -1.621106 1.788207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384788 0.000000 3 C 2.429519 1.417181 0.000000 4 C 2.802579 2.439283 1.411572 0.000000 5 C 2.422950 2.807704 2.446501 1.414440 0.000000 6 C 1.411631 2.428288 2.815734 2.427964 1.386653 7 H 1.089909 2.150715 3.420310 3.892294 3.403406 8 H 2.152028 1.088685 2.168474 3.423033 3.896255 9 H 3.414046 3.896740 3.429687 2.168834 1.089111 10 H 2.164455 3.406074 3.903503 3.419462 2.154858 11 O 4.762844 4.096199 2.881512 2.458279 3.495780 12 S 4.636436 3.696645 2.743138 3.097111 4.207898 13 O 4.425205 3.639329 3.210277 3.749638 4.543661 14 C 4.254552 3.749204 2.451176 1.475977 2.532988 15 H 4.854873 4.597719 3.418654 2.193553 2.727134 16 H 4.913581 4.203288 2.809996 2.196917 3.395928 17 C 3.758222 2.505310 1.460622 2.469253 3.760193 18 H 4.582483 3.387432 2.180405 2.802977 4.197078 19 H 4.057032 2.685167 2.169717 3.427068 4.602899 6 7 8 9 10 6 C 0.000000 7 H 2.164045 0.000000 8 H 3.418100 2.485468 0.000000 9 H 2.152537 4.305753 4.985212 0.000000 10 H 1.087982 2.478113 4.306793 2.490522 0.000000 11 O 4.521610 5.774991 4.765025 3.824247 5.422093 12 S 4.856187 5.507985 4.029818 4.840776 5.829535 13 O 4.832632 5.090020 3.805940 5.258797 5.703057 14 C 3.781418 5.340714 4.608297 2.769375 4.671659 15 H 4.089144 5.921156 5.537271 2.516844 4.797320 16 H 4.593628 5.994041 4.928067 3.658182 5.527660 17 C 4.256315 4.641486 2.728892 4.626670 5.341080 18 H 4.912184 5.516771 3.651270 4.921939 5.991405 19 H 4.850266 4.755628 2.451491 5.552039 5.915727 11 12 13 14 15 11 O 0.000000 12 S 1.604044 0.000000 13 O 2.738200 1.444986 0.000000 14 C 1.579683 2.825900 3.893823 0.000000 15 H 2.096023 3.606396 4.588943 1.096422 0.000000 16 H 2.096502 3.132267 4.410817 1.098997 1.816264 17 C 2.673802 2.047335 2.835243 2.760945 3.845491 18 H 2.783733 2.534403 3.654857 2.663206 3.726213 19 H 3.629136 2.618763 3.046642 3.850367 4.932753 16 17 18 19 16 H 0.000000 17 C 2.716215 0.000000 18 H 2.186674 1.092152 0.000000 19 H 3.754905 1.090070 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): 1.7392226 0.8430818 0.7059631 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4937514105 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.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) = -0.510861379503E-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 -0.002554035 0.002256108 0.000229809 2 6 0.000820796 0.001186964 0.002751861 3 6 0.000479467 -0.003745208 -0.007118693 4 6 0.002991580 -0.004870253 -0.007917957 5 6 0.003165678 0.001157529 0.003772762 6 6 -0.000589227 -0.001432271 0.002664588 7 1 0.000045159 -0.000016103 0.000041790 8 1 -0.000147758 0.000013871 0.000095649 9 1 0.000192551 0.000023704 0.000215507 10 1 0.000111253 0.000256315 0.000083435 11 8 -0.031754264 0.024955137 0.014750528 12 16 -0.014622949 -0.007030065 0.033553820 13 8 -0.006040312 0.004537534 0.002113343 14 6 0.029635310 -0.016133032 -0.019874300 15 1 0.001170742 -0.000849883 -0.001254797 16 1 -0.001474866 0.000744159 -0.000190594 17 6 0.018093735 -0.000178242 -0.022347715 18 1 -0.000454276 -0.000703951 -0.000005717 19 1 0.000931417 -0.000172314 -0.001563320 ------------------------------------------------------------------- Cartesian Forces: Max 0.033553820 RMS 0.010162765 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 = 0.000007435 at pt 29 Maximum DWI gradient std dev = 0.002787182 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 3.18838 # 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 -2.571970 -1.142543 -0.214502 2 6 0 -1.458794 -1.377199 0.579474 3 6 0 -0.547077 -0.331457 0.851750 4 6 0 -0.800246 0.956127 0.333167 5 6 0 -1.948618 1.186673 -0.453821 6 6 0 -2.822995 0.143611 -0.732241 7 1 0 -3.255180 -1.957412 -0.453077 8 1 0 -1.257695 -2.375599 0.964026 9 1 0 -2.129130 2.178442 -0.865849 10 1 0 -3.696092 0.307816 -1.360412 11 8 0 1.528895 1.265643 -0.331561 12 16 0 1.981544 -0.282313 -0.188329 13 8 0 1.750520 -1.355027 -1.130755 14 6 0 0.333225 1.910424 0.391755 15 1 0 0.199478 2.842403 -0.174879 16 1 0 0.729244 2.114406 1.398800 17 6 0 0.781931 -0.607233 1.405731 18 1 0 1.140863 0.095192 2.163289 19 1 0 0.932427 -1.622650 1.776249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387308 0.000000 3 C 2.427950 1.413838 0.000000 4 C 2.800600 2.436958 1.410991 0.000000 5 C 2.423033 2.807324 2.444084 1.411120 0.000000 6 C 1.408992 2.427861 2.813275 2.426271 1.389256 7 H 1.089820 2.151700 3.417620 3.890192 3.404758 8 H 2.153294 1.088633 2.167049 3.421643 3.895824 9 H 3.413107 3.896267 3.428211 2.167400 1.089017 10 H 2.163400 3.407042 3.901105 3.416788 2.155913 11 O 4.757116 4.091563 2.874129 2.441835 3.480557 12 S 4.634130 3.691100 2.734612 3.089343 4.204114 13 O 4.423640 3.636630 3.202652 3.740442 4.538954 14 C 4.257735 3.749004 2.452051 1.482859 2.538822 15 H 4.854100 4.596081 3.418289 2.194446 2.726456 16 H 4.910038 4.201204 2.812562 2.194658 3.385829 17 C 3.763026 2.509262 1.466019 2.469367 3.759246 18 H 4.579411 3.381512 2.179750 2.803295 4.193506 19 H 4.058866 2.685228 2.170440 3.425600 4.600644 6 7 8 9 10 6 C 0.000000 7 H 2.163103 0.000000 8 H 3.416710 2.484554 0.000000 9 H 2.154028 4.306235 4.984690 0.000000 10 H 1.088053 2.479701 4.306914 2.489820 0.000000 11 O 4.512034 5.769768 4.764691 3.807861 5.410772 12 S 4.853951 5.504482 4.025225 4.838593 5.827312 13 O 4.829262 5.087156 3.805133 5.254261 5.699418 14 C 3.787706 5.343271 4.607441 2.777875 4.676947 15 H 4.090168 5.920328 5.536064 2.518074 4.796361 16 H 4.587349 5.990392 4.929210 3.647333 5.519114 17 C 4.257955 4.645042 2.735378 4.625401 5.342429 18 H 4.909034 5.512146 3.646385 4.920209 5.988139 19 H 4.849267 4.755840 2.454236 5.549965 5.915110 11 12 13 14 15 11 O 0.000000 12 S 1.619128 0.000000 13 O 2.748771 1.446463 0.000000 14 C 1.539011 2.803845 3.871683 0.000000 15 H 2.068349 3.597191 4.575789 1.098885 0.000000 16 H 2.086621 3.135521 4.413459 1.101172 1.813036 17 C 2.661542 2.021304 2.816225 2.751015 3.838954 18 H 2.782948 2.525740 3.650417 2.661894 3.728325 19 H 3.625035 2.599368 3.031761 3.841676 4.927557 16 17 18 19 16 H 0.000000 17 C 2.722158 0.000000 18 H 2.197977 1.093676 0.000000 19 H 3.761561 1.091331 1.773197 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7460961 0.8458733 0.7070829 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8088234929 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.chk" B after Tr= 0.000028 -0.000053 -0.000197 Rot= 1.000000 -0.000002 -0.000009 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559160094334E-01 A.U. after 16 cycles NFock= 15 Conv=0.89D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=9.14D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.83D-05 Max=7.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.38D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.49D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.60D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002333133 0.001910165 0.000708248 2 6 0.000482771 0.000676663 0.002421211 3 6 0.001602141 -0.003919598 -0.007067796 4 6 0.003655902 -0.004381982 -0.007849837 5 6 0.002694748 0.001037961 0.003247744 6 6 -0.000534738 -0.000786864 0.002721060 7 1 -0.000004251 0.000010048 0.000079280 8 1 -0.000184440 -0.000005487 0.000133042 9 1 0.000156434 0.000046038 0.000237799 10 1 0.000082211 0.000253824 0.000126017 11 8 -0.024426032 0.020294233 0.010537298 12 16 -0.013412772 -0.006310591 0.032483562 13 8 -0.006235130 0.005257478 0.002297927 14 6 0.022272715 -0.012354623 -0.016209433 15 1 0.000785251 -0.000623618 -0.001056299 16 1 -0.001220403 0.000603198 -0.000330215 17 6 0.015969096 -0.000774245 -0.020747435 18 1 -0.000278691 -0.000700829 -0.000181822 19 1 0.000928319 -0.000231773 -0.001550350 ------------------------------------------------------------------- Cartesian Forces: Max 0.032483562 RMS 0.008662683 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007038 at pt 29 Maximum DWI gradient std dev = 0.003418833 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 = 0.26553 NET REACTION COORDINATE UP TO THIS POINT = 3.45391 # 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 -2.573720 -1.141158 -0.213738 2 6 0 -1.458526 -1.376868 0.581226 3 6 0 -0.545433 -0.334565 0.846138 4 6 0 -0.797220 0.952781 0.327070 5 6 0 -1.946694 1.187418 -0.451507 6 6 0 -2.823407 0.143233 -0.730071 7 1 0 -3.255531 -1.957154 -0.452079 8 1 0 -1.259585 -2.375751 0.965484 9 1 0 -2.127881 2.178991 -0.863497 10 1 0 -3.695547 0.310165 -1.358971 11 8 0 1.516829 1.276128 -0.326689 12 16 0 1.977834 -0.284057 -0.178937 13 8 0 1.746755 -1.351697 -1.129359 14 6 0 0.347682 1.902404 0.380469 15 1 0 0.204999 2.837475 -0.183726 16 1 0 0.719345 2.119699 1.396194 17 6 0 0.793598 -0.608151 1.390156 18 1 0 1.139111 0.088863 2.161302 19 1 0 0.940915 -1.625138 1.761922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389671 0.000000 3 C 2.426494 1.410785 0.000000 4 C 2.798750 2.434992 1.410704 0.000000 5 C 2.423213 2.807207 2.442099 1.408022 0.000000 6 C 1.406629 2.427573 2.811030 2.424530 1.391598 7 H 1.089735 2.152598 3.415083 3.888198 3.406081 8 H 2.154469 1.088576 2.165802 3.420596 3.895659 9 H 3.412382 3.896075 3.427092 2.166033 1.088936 10 H 2.162497 3.408036 3.898897 3.414086 2.156745 11 O 4.752748 4.088451 2.867539 2.426268 3.466906 12 S 4.631681 3.685194 2.724006 3.080055 4.200173 13 O 4.421446 3.633257 3.192377 3.728755 4.533007 14 C 4.260392 3.749176 2.453270 1.488435 2.543138 15 H 4.853009 4.594905 3.418421 2.194864 2.724734 16 H 4.906051 4.199199 2.815250 2.191961 3.375042 17 C 3.767678 2.513435 1.470989 2.469284 3.758323 18 H 4.575902 3.375311 2.178678 2.803594 4.189963 19 H 4.060803 2.685702 2.171053 3.424263 4.598698 6 7 8 9 10 6 C 0.000000 7 H 2.162322 0.000000 8 H 3.415513 2.483649 0.000000 9 H 2.155427 4.306803 4.984454 0.000000 10 H 1.088122 2.481290 4.307104 2.489092 0.000000 11 O 4.503755 5.765870 4.765963 3.793051 5.400699 12 S 4.851622 5.501088 4.020667 4.836541 5.825189 13 O 4.825000 5.084108 3.804620 5.248738 5.695011 14 C 3.792596 5.345323 4.607403 2.784308 4.680660 15 H 4.090070 5.919100 5.535649 2.517542 4.794033 16 H 4.580230 5.986358 4.930592 3.635439 5.509683 17 C 4.259421 4.648558 2.742319 4.624084 5.343540 18 H 4.905562 5.507162 3.641160 4.918464 5.984581 19 H 4.848431 4.756280 2.457627 5.548129 5.914571 11 12 13 14 15 11 O 0.000000 12 S 1.633565 0.000000 13 O 2.757283 1.447949 0.000000 14 C 1.503062 2.784052 3.850475 0.000000 15 H 2.044295 3.589838 4.562937 1.101377 0.000000 16 H 2.077478 3.137336 4.414134 1.103198 1.809945 17 C 2.649741 1.992362 2.794517 2.742480 3.833522 18 H 2.782511 2.513811 3.643199 2.662078 3.731835 19 H 3.620955 2.576943 3.013911 3.834565 4.923620 16 17 18 19 16 H 0.000000 17 C 2.728867 0.000000 18 H 2.210404 1.095388 0.000000 19 H 3.769171 1.092783 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): 1.7535420 0.8488359 0.7081687 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1372799880 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.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) = -0.598271120070E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-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 -0.002061028 0.001555585 0.001214908 2 6 0.000182178 0.000150100 0.001972080 3 6 0.002560036 -0.003909072 -0.006994128 4 6 0.003940001 -0.003968805 -0.007452626 5 6 0.002129649 0.000826571 0.002564697 6 6 -0.000512608 -0.000156491 0.002716765 7 1 -0.000067380 0.000044855 0.000132551 8 1 -0.000212135 -0.000020460 0.000172200 9 1 0.000110570 0.000065982 0.000260191 10 1 0.000036231 0.000240720 0.000179635 11 8 -0.015747133 0.014700405 0.005657357 12 16 -0.011274884 -0.005387197 0.030211037 13 8 -0.006361339 0.005889214 0.002367644 14 6 0.013868415 -0.007662236 -0.011819011 15 1 0.000378272 -0.000377478 -0.000834734 16 1 -0.000943767 0.000470304 -0.000384108 17 6 0.013248772 -0.001467717 -0.018209566 18 1 -0.000129423 -0.000695249 -0.000294770 19 1 0.000855574 -0.000299032 -0.001460123 ------------------------------------------------------------------- Cartesian Forces: Max 0.030211037 RMS 0.006934367 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 = 0.000005856 at pt 33 Maximum DWI gradient std dev = 0.004432922 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 = 0.26517 NET REACTION COORDINATE UP TO THIS POINT = 3.71908 # 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 -2.575734 -1.139699 -0.212209 2 6 0 -1.458449 -1.376975 0.582992 3 6 0 -0.542428 -0.338549 0.838874 4 6 0 -0.793173 0.948817 0.319658 5 6 0 -1.944803 1.188132 -0.449253 6 6 0 -2.823968 0.143339 -0.727262 7 1 0 -3.256863 -1.956338 -0.449976 8 1 0 -1.262320 -2.376111 0.967849 9 1 0 -2.126869 2.179920 -0.860173 10 1 0 -3.695530 0.313006 -1.356348 11 8 0 1.507773 1.285497 -0.324040 12 16 0 1.974010 -0.285944 -0.167745 13 8 0 1.741732 -1.346894 -1.127544 14 6 0 0.358106 1.896807 0.370218 15 1 0 0.207446 2.833985 -0.192622 16 1 0 0.709676 2.125121 1.392352 17 6 0 0.805797 -0.610124 1.372877 18 1 0 1.138304 0.080635 2.157916 19 1 0 0.950611 -1.629229 1.744765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391750 0.000000 3 C 2.425066 1.408154 0.000000 4 C 2.796838 2.433361 1.410592 0.000000 5 C 2.423440 2.807462 2.440631 1.405256 0.000000 6 C 1.404666 2.427501 2.808989 2.422594 1.393490 7 H 1.089665 2.153365 3.412702 3.886134 3.407227 8 H 2.155529 1.088511 2.164842 3.419854 3.895869 9 H 3.411921 3.896282 3.426354 2.164800 1.088874 10 H 2.161794 3.409048 3.896868 3.411294 2.157247 11 O 4.750696 4.087779 2.862380 2.412893 3.456217 12 S 4.629368 3.679094 2.710813 3.069121 4.196337 13 O 4.418289 3.628773 3.178198 3.713547 4.525149 14 C 4.262277 3.750039 2.455079 1.492208 2.545022 15 H 4.851457 4.594449 3.419249 2.194886 2.721556 16 H 4.901794 4.197679 2.818470 2.189273 3.363883 17 C 3.771962 2.517695 1.475338 2.469063 3.757616 18 H 4.571737 3.368700 2.177257 2.804200 4.186816 19 H 4.062572 2.686432 2.171557 3.423162 4.597245 6 7 8 9 10 6 C 0.000000 7 H 2.161696 0.000000 8 H 3.414641 2.482870 0.000000 9 H 2.156681 4.307410 4.984630 0.000000 10 H 1.088190 2.482713 4.307407 2.488424 0.000000 11 O 4.497899 5.764297 4.769672 3.781277 5.393122 12 S 4.849530 5.498355 4.016492 4.834993 5.823677 13 O 4.819402 5.080992 3.804510 5.241753 5.689591 14 C 3.795353 5.346723 4.608771 2.787314 4.682032 15 H 4.088384 5.917336 5.536426 2.514449 4.789866 16 H 4.572402 5.982133 4.932552 3.622549 5.499541 17 C 4.260690 4.651913 2.749521 4.622920 5.344416 18 H 4.901814 5.501623 3.635224 4.917033 5.980803 19 H 4.847717 4.756756 2.461401 5.546729 5.914035 11 12 13 14 15 11 O 0.000000 12 S 1.646582 0.000000 13 O 2.762216 1.449408 0.000000 14 C 1.475611 2.768565 3.831358 0.000000 15 H 2.026311 3.585432 4.550589 1.103535 0.000000 16 H 2.070732 3.137783 4.412472 1.104757 1.807446 17 C 2.639257 1.960442 2.769642 2.736869 3.830234 18 H 2.783578 2.498296 3.632659 2.665156 3.737975 19 H 3.617460 2.551364 2.992616 3.830584 4.921996 16 17 18 19 16 H 0.000000 17 C 2.737003 0.000000 18 H 2.224800 1.097267 0.000000 19 H 3.778544 1.094463 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): 1.7615448 0.8519051 0.7091390 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4630099742 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.chk" B after Tr= -0.000019 -0.000064 -0.000247 Rot= 1.000000 -0.000023 -0.000039 0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.628049431946E-01 A.U. after 16 cycles NFock= 15 Conv=0.97D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.70D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.81D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.27D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.15D-08 Max=3.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.04D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001794689 0.001227108 0.001691428 2 6 -0.000024908 -0.000335154 0.001405502 3 6 0.003153463 -0.003716741 -0.006829988 4 6 0.003769752 -0.003551572 -0.006704140 5 6 0.001501242 0.000538189 0.001773616 6 6 -0.000575233 0.000338374 0.002632209 7 1 -0.000141718 0.000083741 0.000203976 8 1 -0.000222862 -0.000029777 0.000201284 9 1 0.000057169 0.000077681 0.000272788 10 1 -0.000028759 0.000213671 0.000240285 11 8 -0.007596526 0.009359086 0.001279208 12 16 -0.008051251 -0.004227248 0.026509888 13 8 -0.006387884 0.006312001 0.002235148 14 6 0.006366167 -0.003216721 -0.007752725 15 1 0.000036349 -0.000167101 -0.000622949 16 1 -0.000674533 0.000365898 -0.000367028 17 6 0.009965466 -0.002213206 -0.014588849 18 1 -0.000045061 -0.000688605 -0.000305241 19 1 0.000693815 -0.000369624 -0.001274411 ------------------------------------------------------------------- Cartesian Forces: Max 0.026509888 RMS 0.005323376 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 = 0.000003897 at pt 33 Maximum DWI gradient std dev = 0.004972529 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 = 0.26453 NET REACTION COORDINATE UP TO THIS POINT = 3.98361 # 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 -2.578125 -1.138172 -0.209576 2 6 0 -1.458555 -1.377727 0.584497 3 6 0 -0.537953 -0.343488 0.829541 4 6 0 -0.788254 0.944165 0.310969 5 6 0 -1.943139 1.188664 -0.447342 6 6 0 -2.824900 0.143996 -0.723675 7 1 0 -3.259906 -1.954643 -0.445862 8 1 0 -1.265958 -2.376731 0.971269 9 1 0 -2.126403 2.181236 -0.855725 10 1 0 -3.696703 0.316252 -1.351837 11 8 0 1.502961 1.293156 -0.324230 12 16 0 1.970819 -0.287791 -0.155049 13 8 0 1.735059 -1.340183 -1.125398 14 6 0 0.363468 1.894493 0.361308 15 1 0 0.206248 2.832248 -0.201555 16 1 0 0.700708 2.130842 1.387353 17 6 0 0.817332 -0.613766 1.355436 18 1 0 1.137803 0.069787 2.154259 19 1 0 0.960165 -1.635717 1.725636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393333 0.000000 3 C 2.423549 1.406132 0.000000 4 C 2.794769 2.432140 1.410538 0.000000 5 C 2.423615 2.808181 2.439769 1.403060 0.000000 6 C 1.403264 2.427726 2.807179 2.420473 1.394702 7 H 1.089624 2.153912 3.410499 3.883934 3.407970 8 H 2.156433 1.088436 2.164291 3.419436 3.896546 9 H 3.411749 3.896984 3.426008 2.163831 1.088835 10 H 2.161325 3.410023 3.895045 3.408559 2.157360 11 O 4.751817 4.090229 2.859216 2.403110 3.449881 12 S 4.628068 3.673622 2.695637 3.057347 4.193379 13 O 4.413966 3.622750 3.159393 3.694388 4.514861 14 C 4.263325 3.751934 2.457714 1.494028 2.544120 15 H 4.849437 4.594926 3.420862 2.194669 2.716918 16 H 4.897691 4.197267 2.822719 2.187192 3.353167 17 C 3.775366 2.521437 1.478651 2.469000 3.757521 18 H 4.566728 3.361626 2.175737 2.805699 4.184784 19 H 4.063508 2.686813 2.171911 3.422578 4.596536 6 7 8 9 10 6 C 0.000000 7 H 2.161180 0.000000 8 H 3.414264 2.482387 0.000000 9 H 2.157703 4.307937 4.985312 0.000000 10 H 1.088255 2.483656 4.307841 2.487999 0.000000 11 O 4.495610 5.766098 4.776326 3.774050 5.389510 12 S 4.848577 5.497586 4.013600 4.834695 5.823915 13 O 4.812213 5.078287 3.804805 5.232972 5.683229 14 C 3.795671 5.347542 4.611988 2.786189 4.680887 15 H 4.084993 5.915086 5.538625 2.508588 4.783975 16 H 4.564418 5.978154 4.935495 3.609223 5.489364 17 C 4.261779 4.654727 2.756034 4.622428 5.345163 18 H 4.898064 5.495342 3.628082 4.916631 5.977115 19 H 4.846981 4.756692 2.464507 5.546121 5.913328 11 12 13 14 15 11 O 0.000000 12 S 1.657380 0.000000 13 O 2.762284 1.450754 0.000000 14 C 1.459456 2.759088 3.815060 0.000000 15 H 2.016264 3.584763 4.538715 1.104952 0.000000 16 H 2.067569 3.137192 4.408153 1.105603 1.805848 17 C 2.632055 1.928304 2.743071 2.735990 3.830490 18 H 2.787988 2.480863 3.619514 2.672792 3.748179 19 H 3.615919 2.524936 2.969208 3.831425 4.923939 16 17 18 19 16 H 0.000000 17 C 2.747270 0.000000 18 H 2.242130 1.099121 0.000000 19 H 3.790609 1.096282 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): 1.7696763 0.8547988 0.7098473 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7527075546 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.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) = -0.650269099128E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=6.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=6.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=8.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-07 Max=4.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.22D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.01D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.80D-09 Max=5.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001633340 0.000950895 0.002035458 2 6 -0.000108153 -0.000692936 0.000767738 3 6 0.003168569 -0.003354200 -0.006428233 4 6 0.003248712 -0.003050072 -0.005736568 5 6 0.000922583 0.000229681 0.001017803 6 6 -0.000761702 0.000574823 0.002476733 7 1 -0.000215177 0.000115017 0.000284309 8 1 -0.000208447 -0.000034110 0.000198971 9 1 0.000007301 0.000072531 0.000259119 10 1 -0.000104100 0.000175513 0.000296649 11 8 -0.002186352 0.005605513 -0.001251956 12 16 -0.004071875 -0.002824412 0.021607377 13 8 -0.006244617 0.006429675 0.001845773 14 6 0.001903379 -0.000479040 -0.005182176 15 1 -0.000145266 -0.000051733 -0.000475305 16 1 -0.000453662 0.000296889 -0.000327146 17 6 0.006483321 -0.002864099 -0.010183623 18 1 -0.000058211 -0.000675547 -0.000197725 19 1 0.000457035 -0.000424388 -0.001007198 ------------------------------------------------------------------- Cartesian Forces: Max 0.021607377 RMS 0.004047388 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 = 0.000002037 at pt 33 Maximum DWI gradient std dev = 0.004028038 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 = 0.26432 NET REACTION COORDINATE UP TO THIS POINT = 4.24792 # 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 -2.581147 -1.136628 -0.205668 2 6 0 -1.458787 -1.379227 0.585306 3 6 0 -0.532545 -0.349194 0.818349 4 6 0 -0.782846 0.939027 0.301307 5 6 0 -1.941869 1.188832 -0.446068 6 6 0 -2.826574 0.145051 -0.719259 7 1 0 -3.265368 -1.951948 -0.438818 8 1 0 -1.270156 -2.377676 0.975223 9 1 0 -2.126694 2.182669 -0.850585 10 1 0 -3.699838 0.319685 -1.344830 11 8 0 1.502017 1.299260 -0.326599 12 16 0 1.969366 -0.289208 -0.141872 13 8 0 1.726633 -1.331376 -1.123263 14 6 0 0.365221 1.894625 0.352913 15 1 0 0.202554 2.831551 -0.211186 16 1 0 0.692760 2.136970 1.381031 17 6 0 0.826419 -0.619491 1.340607 18 1 0 1.135904 0.055962 2.152634 19 1 0 0.967302 -1.645043 1.706686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394340 0.000000 3 C 2.421866 1.404707 0.000000 4 C 2.792715 2.431431 1.410495 0.000000 5 C 2.423682 2.809276 2.439359 1.401538 0.000000 6 C 1.402395 2.428200 2.805545 2.418425 1.395283 7 H 1.089616 2.154199 3.408461 3.881809 3.408255 8 H 2.157175 1.088355 2.164121 3.419379 3.897595 9 H 3.411771 3.898075 3.425928 2.163199 1.088809 10 H 2.161019 3.410869 3.893390 3.406199 2.157231 11 O 4.756091 4.095391 2.857927 2.396796 3.447726 12 S 4.629185 3.670036 2.680518 3.046250 4.192242 13 O 4.408727 3.615024 3.136626 3.671732 4.501994 14 C 4.263988 3.754880 2.461166 1.494619 2.541491 15 H 4.847213 4.596206 3.423077 2.194381 2.711502 16 H 4.894131 4.198330 2.828249 2.185928 3.343430 17 C 3.777553 2.523856 1.480742 2.469586 3.758412 18 H 4.560738 3.353910 2.174440 2.808703 4.184416 19 H 4.062890 2.685900 2.172074 3.422795 4.596572 6 7 8 9 10 6 C 0.000000 7 H 2.160693 0.000000 8 H 3.414361 2.482263 0.000000 9 H 2.158463 4.308270 4.986380 0.000000 10 H 1.088313 2.483935 4.308335 2.487925 0.000000 11 O 4.497008 5.771560 4.785347 3.771275 5.390329 12 S 4.850051 5.500484 4.012991 4.836337 5.827326 13 O 4.803619 5.076775 3.805145 5.222164 5.676414 14 C 3.794484 5.348283 4.616740 2.782268 4.678404 15 H 4.080568 5.912712 5.541885 2.501055 4.777372 16 H 4.556826 5.974770 4.939610 3.596042 5.479759 17 C 4.262855 4.656664 2.760498 4.623235 5.346084 18 H 4.894582 5.488034 3.619118 4.918003 5.973793 19 H 4.845941 4.755300 2.465362 5.546515 5.912199 11 12 13 14 15 11 O 0.000000 12 S 1.666064 0.000000 13 O 2.757785 1.451952 0.000000 14 C 1.452068 2.754491 3.799951 0.000000 15 H 2.012421 3.586860 4.525999 1.105666 0.000000 16 H 2.067040 3.136127 4.401114 1.105912 1.804965 17 C 2.630136 1.900831 2.718055 2.740260 3.834965 18 H 2.797575 2.465474 3.606269 2.685821 3.763334 19 H 3.617885 2.501917 2.946792 3.837246 4.929804 16 17 18 19 16 H 0.000000 17 C 2.759995 0.000000 18 H 2.263259 1.100639 0.000000 19 H 3.805922 1.098007 1.766554 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7774584 0.8571231 0.7101760 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9807298137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.chk" B after Tr= -0.000214 -0.000117 -0.000151 Rot= 1.000000 -0.000039 -0.000072 0.000015 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.667108614589E-01 A.U. after 16 cycles NFock= 15 Conv=0.87D-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 -0.001640848 0.000714969 0.002174403 2 6 -0.000131745 -0.000872854 0.000150741 3 6 0.002642658 -0.002867603 -0.005659445 4 6 0.002623034 -0.002505535 -0.004800106 5 6 0.000509207 -0.000044099 0.000432616 6 6 -0.001036975 0.000571425 0.002309284 7 1 -0.000269700 0.000128498 0.000348708 8 1 -0.000170066 -0.000037628 0.000151322 9 1 -0.000022868 0.000048291 0.000210082 10 1 -0.000169684 0.000139225 0.000337043 11 8 0.000388072 0.003475329 -0.001913370 12 16 -0.000312209 -0.001357835 0.016467880 13 8 -0.005852052 0.006297650 0.001280216 14 6 0.000375212 0.000368089 -0.004063251 15 1 -0.000168410 -0.000030321 -0.000412643 16 1 -0.000305604 0.000245992 -0.000302412 17 6 0.003471228 -0.003194217 -0.005951821 18 1 -0.000144394 -0.000645520 -0.000034895 19 1 0.000215145 -0.000433855 -0.000724353 ------------------------------------------------------------------- Cartesian Forces: Max 0.016467880 RMS 0.003079354 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001043 at pt 33 Maximum DWI gradient std dev = 0.003710840 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 = 0.26449 NET REACTION COORDINATE UP TO THIS POINT = 4.51242 # 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 -2.585208 -1.135170 -0.200569 2 6 0 -1.459169 -1.381389 0.585025 3 6 0 -0.527169 -0.355300 0.806221 4 6 0 -0.777315 0.933650 0.290937 5 6 0 -1.941002 1.188463 -0.445592 6 6 0 -2.829398 0.146247 -0.713948 7 1 0 -3.273579 -1.948474 -0.428547 8 1 0 -1.274278 -2.379079 0.978437 9 1 0 -2.127545 2.183695 -0.845807 10 1 0 -3.705439 0.323242 -1.335039 11 8 0 1.503888 1.304173 -0.329821 12 16 0 1.970368 -0.289818 -0.129220 13 8 0 1.716776 -1.320458 -1.121584 14 6 0 0.365757 1.895423 0.343901 15 1 0 0.198460 2.830513 -0.222628 16 1 0 0.685700 2.143368 1.373174 17 6 0 0.832007 -0.627050 1.330355 18 1 0 1.130964 0.039565 2.154822 19 1 0 0.970572 -1.656743 1.689815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394900 0.000000 3 C 2.420196 1.403713 0.000000 4 C 2.791070 2.431218 1.410490 0.000000 5 C 2.423697 2.810422 2.439090 1.400561 0.000000 6 C 1.401861 2.428689 2.804054 2.416783 1.395520 7 H 1.089629 2.154297 3.406702 3.880158 3.408287 8 H 2.157755 1.088275 2.164142 3.419620 3.898684 9 H 3.411840 3.899210 3.425915 2.162850 1.088788 10 H 2.160764 3.411472 3.891890 3.404453 2.157072 11 O 4.763172 4.102304 2.858257 2.393014 3.448777 12 S 4.633896 3.669251 2.667777 3.036968 4.193355 13 O 4.403370 3.605947 3.111792 3.646465 4.486757 14 C 4.264872 3.758456 2.465118 1.494800 2.538548 15 H 4.845197 4.597843 3.425561 2.194077 2.706167 16 H 4.891249 4.200661 2.834754 2.185193 3.334564 17 C 3.778793 2.524685 1.481866 2.471051 3.760273 18 H 4.553878 3.345469 2.173488 2.813358 4.185581 19 H 4.060685 2.683285 2.172031 3.423755 4.597001 6 7 8 9 10 6 C 0.000000 7 H 2.160232 0.000000 8 H 3.414651 2.482384 0.000000 9 H 2.158977 4.308401 4.987468 0.000000 10 H 1.088360 2.483731 4.308741 2.488048 0.000000 11 O 4.501745 5.780454 4.795424 3.771883 5.395347 12 S 4.854875 5.508150 4.014928 4.839902 5.834777 13 O 4.794276 5.077237 3.804887 5.209025 5.669896 14 C 3.793109 5.349484 4.622090 2.777600 4.676027 15 H 4.076101 5.910682 5.545391 2.493396 4.771194 16 H 4.549779 5.972039 4.944680 3.583274 5.470775 17 C 4.264159 4.657868 2.762225 4.625464 5.347504 18 H 4.891389 5.479606 3.608172 4.921275 5.970795 19 H 4.844442 4.752407 2.463164 5.547672 5.910596 11 12 13 14 15 11 O 0.000000 12 S 1.672918 0.000000 13 O 2.749709 1.453035 0.000000 14 C 1.448730 2.752072 3.783489 0.000000 15 H 2.011304 3.589547 4.510428 1.106046 0.000000 16 H 2.067334 3.134958 4.391472 1.106003 1.804482 17 C 2.633863 1.881476 2.697338 2.748336 3.842900 18 H 2.812784 2.455594 3.595507 2.703550 3.783017 19 H 3.623586 2.485350 2.928117 3.846448 4.938527 16 17 18 19 16 H 0.000000 17 C 2.774609 0.000000 18 H 2.288060 1.101588 0.000000 19 H 3.823905 1.099399 1.766187 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7848635 0.8585523 0.7100808 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1420199767 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.chk" B after Tr= -0.000343 -0.000173 -0.000073 Rot= 1.000000 -0.000029 -0.000078 0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680245578020E-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=4.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.83D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.46D-09 Max=5.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001763250 0.000506682 0.002130055 2 6 -0.000189331 -0.000899251 -0.000341644 3 6 0.001894242 -0.002350266 -0.004604840 4 6 0.002054513 -0.002046616 -0.004027870 5 6 0.000264544 -0.000274285 0.000024663 6 6 -0.001318607 0.000469352 0.002179460 7 1 -0.000294069 0.000125691 0.000374978 8 1 -0.000122041 -0.000045227 0.000072432 9 1 -0.000027156 0.000014514 0.000135662 10 1 -0.000211668 0.000115838 0.000358322 11 8 0.001541330 0.002181267 -0.001631251 12 16 0.002257626 -0.000191387 0.012198078 13 8 -0.005190057 0.006047618 0.000708061 14 6 0.000180494 0.000247910 -0.003584813 15 1 -0.000115930 -0.000057766 -0.000396262 16 1 -0.000218930 0.000198311 -0.000287655 17 6 0.001439762 -0.003069904 -0.002896916 18 1 -0.000227303 -0.000585108 0.000085409 19 1 0.000045831 -0.000387370 -0.000495868 ------------------------------------------------------------------- Cartesian Forces: Max 0.012198078 RMS 0.002416501 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 = 0.000000393 at pt 33 Maximum DWI gradient std dev = 0.003715335 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 = 0.26453 NET REACTION COORDINATE UP TO THIS POINT = 4.77695 # 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 -2.590533 -1.133917 -0.194642 2 6 0 -1.459852 -1.383960 0.583573 3 6 0 -0.522685 -0.361352 0.794517 4 6 0 -0.772034 0.928208 0.280260 5 6 0 -1.940469 1.187431 -0.445981 6 6 0 -2.833576 0.147410 -0.707788 7 1 0 -3.284096 -1.944680 -0.415879 8 1 0 -1.277762 -2.381061 0.979602 9 1 0 -2.128382 2.183808 -0.842642 10 1 0 -3.713441 0.327005 -1.322760 11 8 0 1.507989 1.307880 -0.332758 12 16 0 1.973588 -0.289587 -0.117678 13 8 0 1.706403 -1.307770 -1.120696 14 6 0 0.366407 1.895620 0.334006 15 1 0 0.195468 2.828132 -0.236227 16 1 0 0.679266 2.149595 1.364043 17 6 0 0.834407 -0.635341 1.324525 18 1 0 1.123059 0.022295 2.160315 19 1 0 0.970487 -1.669200 1.675851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395199 0.000000 3 C 2.418943 1.403035 0.000000 4 C 2.790131 2.431299 1.410532 0.000000 5 C 2.423718 2.811232 2.438785 1.399950 0.000000 6 C 1.401495 2.428956 2.802851 2.415748 1.395645 7 H 1.089638 2.154339 3.405491 3.879246 3.408278 8 H 2.158143 1.088212 2.164168 3.419957 3.899436 9 H 3.411860 3.899999 3.425842 2.162665 1.088770 10 H 2.160525 3.411770 3.890709 3.403380 2.156967 11 O 4.772770 4.110200 2.860196 2.391327 3.452417 12 S 4.642200 3.671228 2.658690 3.029821 4.196332 13 O 4.399029 3.596597 3.087488 3.620072 4.470004 14 C 4.266270 3.762068 2.469105 1.494932 2.536057 15 H 4.843693 4.599335 3.427971 2.193748 2.701504 16 H 4.889023 4.203686 2.841462 2.184638 3.326403 17 C 3.779770 2.524493 1.482457 2.473020 3.762595 18 H 4.546803 3.336930 2.172801 2.818982 4.187543 19 H 4.057849 2.679735 2.171815 3.424994 4.597409 6 7 8 9 10 6 C 0.000000 7 H 2.159866 0.000000 8 H 3.414822 2.482573 0.000000 9 H 2.159259 4.308388 4.988202 0.000000 10 H 1.088397 2.483409 4.308947 2.488100 0.000000 11 O 4.509603 5.792247 4.805308 3.774974 5.404216 12 S 4.862923 5.520099 4.018652 4.844524 5.845914 13 O 4.785337 5.080108 3.803741 5.193650 5.664629 14 C 3.792290 5.351299 4.627104 2.773360 4.674461 15 H 4.072314 5.909261 5.548364 2.486599 4.766105 16 H 4.543269 5.969878 4.950212 3.571207 5.462291 17 C 4.265806 4.658910 2.761842 4.628427 5.349500 18 H 4.888418 5.470720 3.596408 4.925622 5.967947 19 H 4.842799 4.748968 2.458889 5.549006 5.908950 11 12 13 14 15 11 O 0.000000 12 S 1.677778 0.000000 13 O 2.738948 1.454005 0.000000 14 C 1.446797 2.749942 3.764765 0.000000 15 H 2.010770 3.591091 4.491202 1.106329 0.000000 16 H 2.067462 3.133748 4.379761 1.106057 1.804255 17 C 2.641289 1.870088 2.681724 2.757883 3.852251 18 H 2.831309 2.451514 3.588090 2.723467 3.804807 19 H 3.631312 2.475134 2.914254 3.856606 4.947999 16 17 18 19 16 H 0.000000 17 C 2.789534 0.000000 18 H 2.314391 1.101975 0.000000 19 H 3.842556 1.100369 1.766109 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7922123 0.8589593 0.7095880 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2461685908 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.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) = -0.690999499730E-01 A.U. after 16 cycles NFock= 15 Conv=0.75D-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 -0.001878079 0.000348337 0.001989836 2 6 -0.000290983 -0.000839944 -0.000633612 3 6 0.001232778 -0.001903150 -0.003558681 4 6 0.001592895 -0.001727273 -0.003421396 5 6 0.000129024 -0.000456008 -0.000254713 6 6 -0.001538654 0.000376580 0.002083355 7 1 -0.000291093 0.000114138 0.000364802 8 1 -0.000082588 -0.000055674 -0.000003097 9 1 -0.000014722 -0.000015977 0.000058011 10 1 -0.000230673 0.000104304 0.000364020 11 8 0.002161377 0.001320718 -0.001069914 12 16 0.003414160 0.000422181 0.009253039 13 8 -0.004348736 0.005738942 0.000237585 14 6 0.000275442 -0.000082562 -0.003263229 15 1 -0.000057255 -0.000092732 -0.000385999 16 1 -0.000172570 0.000156387 -0.000272124 17 6 0.000388019 -0.002607178 -0.001272377 18 1 -0.000257534 -0.000491573 0.000126500 19 1 -0.000030808 -0.000309517 -0.000342008 ------------------------------------------------------------------- Cartesian Forces: Max 0.009253039 RMS 0.002001995 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 = 0.003856571 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 = 0.26492 NET REACTION COORDINATE UP TO THIS POINT = 5.04186 # 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 -2.597014 -1.132879 -0.188222 2 6 0 -1.460973 -1.386700 0.581257 3 6 0 -0.519366 -0.367117 0.783979 4 6 0 -0.767220 0.922743 0.269574 5 6 0 -1.940183 1.185734 -0.447204 6 6 0 -2.839046 0.148517 -0.700892 7 1 0 -3.296085 -1.940910 -0.401960 8 1 0 -1.280554 -2.383614 0.978419 9 1 0 -2.128726 2.182825 -0.841757 10 1 0 -3.723412 0.331060 -1.308542 11 8 0 1.513969 1.310475 -0.334715 12 16 0 1.978161 -0.288858 -0.107198 13 8 0 1.696485 -1.293816 -1.120735 14 6 0 0.367456 1.894847 0.323460 15 1 0 0.193917 2.824194 -0.251628 16 1 0 0.673043 2.155449 1.354109 17 6 0 0.834786 -0.643232 1.321428 18 1 0 1.113527 0.006095 2.167096 19 1 0 0.968675 -1.680799 1.664580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395390 0.000000 3 C 2.418303 1.402594 0.000000 4 C 2.789858 2.431454 1.410597 0.000000 5 C 2.423729 2.811546 2.438418 1.399564 0.000000 6 C 1.401208 2.428967 2.802078 2.415305 1.395755 7 H 1.089632 2.154414 3.404915 3.878998 3.408287 8 H 2.158347 1.088176 2.164134 3.420230 3.899713 9 H 3.411787 3.900304 3.425677 2.162536 1.088765 10 H 2.160326 3.411843 3.889988 3.402883 2.156913 11 O 4.784519 4.118742 2.863607 2.391511 3.458234 12 S 4.653082 3.675169 2.652916 3.024410 4.200411 13 O 4.396546 3.588167 3.065404 3.593875 4.452771 14 C 4.268141 3.765390 2.472855 1.495119 2.534160 15 H 4.842699 4.600433 3.430119 2.193387 2.697625 16 H 4.887244 4.206916 2.847846 2.184064 3.318739 17 C 3.781011 2.524105 1.482841 2.474893 3.764788 18 H 4.540143 3.329086 2.172243 2.824543 4.189423 19 H 4.055519 2.676429 2.171517 3.426048 4.597620 6 7 8 9 10 6 C 0.000000 7 H 2.159617 0.000000 8 H 3.414773 2.482701 0.000000 9 H 2.159354 4.308287 4.988467 0.000000 10 H 1.088423 2.483213 4.308968 2.487960 0.000000 11 O 4.520285 5.806259 4.814559 3.779857 5.416434 12 S 4.873321 5.534784 4.023157 4.849260 5.859647 13 O 4.777828 5.085384 3.802219 5.176592 5.661341 14 C 3.792179 5.353578 4.631430 2.769763 4.673763 15 H 4.069392 5.908377 5.550526 2.480781 4.762168 16 H 4.537133 5.968074 4.955884 3.559843 5.454074 17 C 4.267749 4.660271 2.760660 4.631238 5.351930 18 H 4.885537 5.462193 3.585427 4.929864 5.965035 19 H 4.841549 4.746201 2.454342 5.550064 5.907852 11 12 13 14 15 11 O 0.000000 12 S 1.680805 0.000000 13 O 2.726439 1.454833 0.000000 14 C 1.445399 2.747436 3.744274 0.000000 15 H 2.010171 3.591028 4.468899 1.106583 0.000000 16 H 2.067187 3.132633 4.366889 1.106134 1.804209 17 C 2.649730 1.863830 2.670195 2.766981 3.861121 18 H 2.849705 2.450919 3.583217 2.742809 3.825910 19 H 3.638990 2.468960 2.904728 3.865917 4.956517 16 17 18 19 16 H 0.000000 17 C 2.803542 0.000000 18 H 2.339808 1.102034 0.000000 19 H 3.860129 1.101011 1.766102 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7998643 0.8584708 0.7087709 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3109949293 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.chk" B after Tr= -0.000477 -0.000236 -0.000030 Rot= 1.000000 0.000015 -0.000076 0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.700196155801E-01 A.U. after 16 cycles NFock= 15 Conv=0.63D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.86D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.02D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.04D-07 Max=1.57D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.71D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.24D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001911950 0.000250976 0.001835648 2 6 -0.000392110 -0.000750847 -0.000733377 3 6 0.000759229 -0.001561182 -0.002741217 4 6 0.001236358 -0.001504520 -0.002952554 5 6 0.000046877 -0.000575580 -0.000441098 6 6 -0.001662156 0.000317991 0.001992771 7 1 -0.000273021 0.000100121 0.000337481 8 1 -0.000058944 -0.000061920 -0.000051779 9 1 0.000000298 -0.000037853 -0.000005182 10 1 -0.000233218 0.000097547 0.000358912 11 8 0.002496021 0.000792688 -0.000481009 12 16 0.003635684 0.000556853 0.007322279 13 8 -0.003458982 0.005364774 -0.000130879 14 6 0.000342930 -0.000331513 -0.002970540 15 1 -0.000016642 -0.000117801 -0.000369871 16 1 -0.000151476 0.000126602 -0.000255031 17 6 -0.000062532 -0.002049565 -0.000591306 18 1 -0.000245917 -0.000384100 0.000116490 19 1 -0.000050449 -0.000232669 -0.000239740 ------------------------------------------------------------------- Cartesian Forces: Max 0.007322279 RMS 0.001718526 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 = 0.004225664 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 = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 5.30715 # 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 -2.604397 -1.131976 -0.181429 2 6 0 -1.462573 -1.389470 0.578513 3 6 0 -0.517070 -0.372578 0.774556 4 6 0 -0.762911 0.917250 0.258926 5 6 0 -1.940105 1.183482 -0.449172 6 6 0 -2.845591 0.149595 -0.693378 7 1 0 -3.308917 -1.937263 -0.387400 8 1 0 -1.282948 -2.386574 0.975521 9 1 0 -2.128488 2.180852 -0.843128 10 1 0 -3.734877 0.335396 -1.292835 11 8 0 1.521472 1.312284 -0.335311 12 16 0 1.983354 -0.288042 -0.097535 13 8 0 1.687666 -1.279047 -1.121745 14 6 0 0.368765 1.893256 0.312499 15 1 0 0.193516 2.818919 -0.268439 16 1 0 0.666509 2.161124 1.343704 17 6 0 0.834092 -0.650193 1.319573 18 1 0 1.103467 -0.007922 2.173555 19 1 0 0.966293 -1.690773 1.655588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395556 0.000000 3 C 2.418166 1.402312 0.000000 4 C 2.790038 2.431588 1.410663 0.000000 5 C 2.423698 2.811450 2.438003 1.399310 0.000000 6 C 1.400960 2.428820 2.801697 2.415313 1.395874 7 H 1.089615 2.154542 3.404819 3.879192 3.408300 8 H 2.158420 1.088162 2.164056 3.420410 3.899603 9 H 3.411622 3.900219 3.425431 2.162409 1.088778 10 H 2.160183 3.411813 3.889681 3.402808 2.156901 11 O 4.798008 4.127841 2.868138 2.393235 3.465843 12 S 4.665481 3.680298 2.649491 3.020226 4.205064 13 O 4.396320 3.581491 3.046063 3.568655 4.435891 14 C 4.270326 3.768402 2.476328 1.495375 2.532746 15 H 4.842051 4.601141 3.431971 2.192991 2.694375 16 H 4.885629 4.210134 2.853846 2.183394 3.311288 17 C 3.782635 2.523960 1.483156 2.476342 3.766562 18 H 4.534060 3.322258 2.171707 2.829331 4.190641 19 H 4.054222 2.673999 2.171226 3.426748 4.597663 6 7 8 9 10 6 C 0.000000 7 H 2.159461 0.000000 8 H 3.414561 2.482737 0.000000 9 H 2.159322 4.308129 4.988367 0.000000 10 H 1.088439 2.483191 4.308888 2.487656 0.000000 11 O 4.533354 5.821935 4.823339 3.786092 5.431424 12 S 4.885209 5.550863 4.027904 4.853719 5.874996 13 O 4.772309 5.092971 3.801275 5.158639 5.660360 14 C 3.792654 5.356125 4.635159 2.766669 4.673746 15 H 4.067190 5.907830 5.551986 2.475702 4.759154 16 H 4.531093 5.966365 4.961603 3.548892 5.445808 17 C 4.269860 4.662063 2.759575 4.633462 5.354582 18 H 4.882538 5.454354 3.576066 4.933219 5.961821 19 H 4.840977 4.744679 2.450657 5.550742 5.907585 11 12 13 14 15 11 O 0.000000 12 S 1.682533 0.000000 13 O 2.713133 1.455516 0.000000 14 C 1.444272 2.744647 3.722910 0.000000 15 H 2.009450 3.589699 4.444541 1.106821 0.000000 16 H 2.066539 3.132039 4.353846 1.106250 1.804279 17 C 2.657526 1.860148 2.661593 2.774862 3.868702 18 H 2.865673 2.451636 3.579951 2.760036 3.844786 19 H 3.645580 2.464854 2.898874 3.873783 4.963506 16 17 18 19 16 H 0.000000 17 C 2.816411 0.000000 18 H 2.363123 1.101980 0.000000 19 H 3.876113 1.101449 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): 1.8079166 0.8572899 0.7076912 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3494246281 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.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) = -0.708240672541E-01 A.U. after 16 cycles NFock= 15 Conv=0.57D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=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 -0.001866034 0.000199312 0.001704816 2 6 -0.000466919 -0.000654426 -0.000701979 3 6 0.000448591 -0.001303175 -0.002177909 4 6 0.000965766 -0.001328425 -0.002596345 5 6 -0.000014832 -0.000631685 -0.000557036 6 6 -0.001686520 0.000280983 0.001888468 7 1 -0.000249714 0.000087693 0.000308779 8 1 -0.000048044 -0.000060799 -0.000071443 9 1 0.000009742 -0.000051457 -0.000047899 10 1 -0.000224248 0.000090788 0.000345924 11 8 0.002621383 0.000506008 0.000064281 12 16 0.003425744 0.000429010 0.005963126 13 8 -0.002611621 0.004926134 -0.000419747 14 6 0.000343475 -0.000454539 -0.002690652 15 1 0.000007146 -0.000131644 -0.000349290 16 1 -0.000145652 0.000109080 -0.000238480 17 6 -0.000239974 -0.001557072 -0.000346223 18 1 -0.000218632 -0.000284941 0.000088761 19 1 -0.000049658 -0.000170843 -0.000167152 ------------------------------------------------------------------- Cartesian Forces: Max 0.005963126 RMS 0.001496624 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 = 0.004555097 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 = 0.26546 NET REACTION COORDINATE UP TO THIS POINT = 5.57261 # 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 -2.612434 -1.131123 -0.174244 2 6 0 -1.464637 -1.392177 0.575727 3 6 0 -0.515557 -0.377763 0.765904 4 6 0 -0.759068 0.911751 0.248228 5 6 0 -1.940241 1.180825 -0.451775 6 6 0 -2.852939 0.150660 -0.685373 7 1 0 -3.322253 -1.933706 -0.372308 8 1 0 -1.285281 -2.389690 0.971821 9 1 0 -2.127863 2.178110 -0.846382 10 1 0 -3.747390 0.339911 -1.276018 11 8 0 1.530141 1.313638 -0.334314 12 16 0 1.988738 -0.287416 -0.088543 13 8 0 1.680319 -1.263846 -1.123724 14 6 0 0.370113 1.891144 0.301278 15 1 0 0.193902 2.812616 -0.286421 16 1 0 0.659195 2.166958 1.333016 17 6 0 0.832819 -0.656168 1.318145 18 1 0 1.093405 -0.019477 2.178939 19 1 0 0.963772 -1.699034 1.648537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395723 0.000000 3 C 2.418330 1.402126 0.000000 4 C 2.790481 2.431701 1.410721 0.000000 5 C 2.423627 2.811103 2.437552 1.399133 0.000000 6 C 1.400737 2.428601 2.801569 2.415609 1.396003 7 H 1.089593 2.154707 3.405001 3.879641 3.408310 8 H 2.158423 1.088159 2.163960 3.420526 3.899252 9 H 3.411393 3.899899 3.425125 2.162275 1.088804 10 H 2.160087 3.411752 3.889633 3.402998 2.156920 11 O 4.812837 4.137428 2.873360 2.396110 3.474908 12 S 4.678671 3.686130 2.647590 3.016928 4.210052 13 O 4.398506 3.577060 3.029473 3.544868 4.419998 14 C 4.272681 3.771184 2.479562 1.495685 2.531674 15 H 4.841610 4.601559 3.433547 2.192553 2.691589 16 H 4.883925 4.213264 2.859592 2.182608 3.303786 17 C 3.784517 2.524123 1.483441 2.477336 3.767893 18 H 4.528407 3.316350 2.171128 2.833106 4.190989 19 H 4.053924 2.672499 2.170993 3.427133 4.597628 6 7 8 9 10 6 C 0.000000 7 H 2.159363 0.000000 8 H 3.414267 2.482712 0.000000 9 H 2.159215 4.307939 4.988045 0.000000 10 H 1.088449 2.483298 4.308768 2.487253 0.000000 11 O 4.548312 5.838871 4.831897 3.793483 5.448604 12 S 4.897953 5.567533 4.032756 4.857935 5.891247 13 O 4.769005 5.102849 3.801791 5.140645 5.661736 14 C 3.793524 5.358803 4.638480 2.763939 4.674186 15 H 4.065515 5.907479 5.552940 2.471184 4.756823 16 H 4.524868 5.964521 4.967342 3.538021 5.437201 17 C 4.271986 4.664157 2.758874 4.635077 5.357254 18 H 4.879228 5.447126 3.568360 4.935436 5.958120 19 H 4.841052 4.744354 2.448099 5.551132 5.908076 11 12 13 14 15 11 O 0.000000 12 S 1.683475 0.000000 13 O 2.699843 1.456069 0.000000 14 C 1.443314 2.741903 3.701518 0.000000 15 H 2.008672 3.587588 4.419056 1.107046 0.000000 16 H 2.065597 3.132486 4.341507 1.106402 1.804425 17 C 2.664022 1.857659 2.655231 2.781531 3.874960 18 H 2.878259 2.452527 3.577780 2.774750 3.861070 19 H 3.650845 2.461843 2.896249 3.880325 4.969080 16 17 18 19 16 H 0.000000 17 C 2.828499 0.000000 18 H 2.384245 1.101930 0.000000 19 H 3.890786 1.101761 1.766082 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8162506 0.8555844 0.7063879 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3672211928 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.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) = -0.715348284620E-01 A.U. after 16 cycles NFock= 15 Conv=0.54D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.75D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.95D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=8.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.93D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.00D-07 Max=1.51D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.61D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.10D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001769397 0.000174409 0.001602408 2 6 -0.000513916 -0.000555653 -0.000599351 3 6 0.000252097 -0.001098947 -0.001801949 4 6 0.000759374 -0.001173982 -0.002322875 5 6 -0.000069094 -0.000638857 -0.000620902 6 6 -0.001632994 0.000251931 0.001763939 7 1 -0.000225831 0.000078359 0.000284828 8 1 -0.000044512 -0.000054077 -0.000070215 9 1 0.000012301 -0.000058551 -0.000072561 10 1 -0.000207660 0.000082589 0.000326501 11 8 0.002600456 0.000363748 0.000544296 12 16 0.003064485 0.000215386 0.004908354 13 8 -0.001853214 0.004445868 -0.000635468 14 6 0.000298031 -0.000482559 -0.002426875 15 1 0.000020674 -0.000137663 -0.000326851 16 1 -0.000147687 0.000099890 -0.000224167 17 6 -0.000308256 -0.001180823 -0.000273870 18 1 -0.000189543 -0.000205573 0.000059966 19 1 -0.000045314 -0.000125495 -0.000115207 ------------------------------------------------------------------- Cartesian Forces: Max 0.004908354 RMS 0.001310582 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 = 0.26552 NET REACTION COORDINATE UP TO THIS POINT = 5.83813 # 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 -2.620936 -1.130254 -0.166602 2 6 0 -1.467134 -1.394739 0.573189 3 6 0 -0.514619 -0.382683 0.757705 4 6 0 -0.755643 0.906289 0.237388 5 6 0 -1.940618 1.177902 -0.454914 6 6 0 -2.860826 0.151703 -0.677026 7 1 0 -3.335933 -1.930163 -0.356578 8 1 0 -1.287801 -2.392712 0.968130 9 1 0 -2.127123 2.174813 -0.851082 10 1 0 -3.760544 0.344466 -1.258474 11 8 0 1.539665 1.314776 -0.331572 12 16 0 1.994093 -0.287104 -0.080187 13 8 0 1.674651 -1.248544 -1.126619 14 6 0 0.371316 1.888782 0.289897 15 1 0 0.194824 2.805538 -0.305446 16 1 0 0.650766 2.173250 1.322132 17 6 0 0.831188 -0.661325 1.316735 18 1 0 1.083564 -0.028808 2.183029 19 1 0 0.961165 -1.705837 1.643043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395889 0.000000 3 C 2.418632 1.401994 0.000000 4 C 2.791064 2.431813 1.410770 0.000000 5 C 2.423539 2.810635 2.437077 1.399007 0.000000 6 C 1.400533 2.428354 2.801555 2.416061 1.396138 7 H 1.089571 2.154891 3.405309 3.880226 3.408320 8 H 2.158395 1.088158 2.163863 3.420612 3.898783 9 H 3.411133 3.899466 3.424784 2.162146 1.088836 10 H 2.160020 3.411679 3.889698 3.403333 2.156955 11 O 4.828664 4.147397 2.878885 2.399795 3.485157 12 S 4.692214 3.692404 2.646665 3.014314 4.215284 13 O 4.403146 3.575126 3.015509 3.522804 4.405565 14 C 4.275107 3.773813 2.482595 1.496023 2.530836 15 H 4.841306 4.601786 3.434873 2.192077 2.689173 16 H 4.881958 4.216274 2.865222 2.181707 3.296041 17 C 3.786469 2.524488 1.483696 2.477991 3.768873 18 H 4.522972 3.311104 2.170475 2.835949 4.190533 19 H 4.054326 2.671704 2.170829 3.427317 4.597578 6 7 8 9 10 6 C 0.000000 7 H 2.159301 0.000000 8 H 3.413941 2.482669 0.000000 9 H 2.159071 4.307735 4.987612 0.000000 10 H 1.088453 2.483475 4.308638 2.486805 0.000000 11 O 4.564690 5.856766 4.840377 3.801958 5.467436 12 S 4.911111 5.584372 4.037745 4.862071 5.907883 13 O 4.767953 5.115028 3.804367 5.123356 5.665369 14 C 3.794618 5.361526 4.641536 2.761493 4.674893 15 H 4.064223 5.907260 5.553555 2.467179 4.755005 16 H 4.518248 5.962368 4.973064 3.526972 5.428041 17 C 4.273999 4.666350 2.758503 4.636239 5.359787 18 H 4.875522 5.440285 3.561936 4.936627 5.953877 19 H 4.841569 4.744877 2.446457 5.551362 5.909067 11 12 13 14 15 11 O 0.000000 12 S 1.683959 0.000000 13 O 2.687179 1.456513 0.000000 14 C 1.442479 2.739497 3.680763 0.000000 15 H 2.007897 3.585044 4.393153 1.107260 0.000000 16 H 2.064427 3.134385 4.330519 1.106582 1.804628 17 C 2.669051 1.855743 2.650704 2.787279 3.880151 18 H 2.887294 2.453147 3.576438 2.787184 3.875033 19 H 3.654842 2.459526 2.896412 3.885899 4.973569 16 17 18 19 16 H 0.000000 17 C 2.840317 0.000000 18 H 2.403646 1.101924 0.000000 19 H 3.904696 1.101987 1.766067 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8246900 0.8534765 0.7048868 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3665878768 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.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) = -0.721663640064E-01 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.69D-03 Max=6.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.90D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.84D-08 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.57D-08 Max=2.63D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.04D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001648613 0.000163990 0.001520526 2 6 -0.000540468 -0.000456680 -0.000466181 3 6 0.000128207 -0.000929237 -0.001541369 4 6 0.000599015 -0.001033132 -0.002101270 5 6 -0.000117257 -0.000616285 -0.000648501 6 6 -0.001530204 0.000224679 0.001621379 7 1 -0.000203002 0.000071921 0.000265840 8 1 -0.000044435 -0.000044546 -0.000057243 9 1 0.000010141 -0.000061079 -0.000084595 10 1 -0.000186972 0.000073302 0.000301940 11 8 0.002486757 0.000297717 0.000948793 12 16 0.002677537 0.000015447 0.004036939 13 8 -0.001203746 0.003952043 -0.000780035 14 6 0.000232427 -0.000455709 -0.002183678 15 1 0.000028913 -0.000139408 -0.000303921 16 1 -0.000152284 0.000094976 -0.000212995 17 6 -0.000331297 -0.000915877 -0.000270645 18 1 -0.000162749 -0.000148099 0.000035516 19 1 -0.000041970 -0.000094024 -0.000080500 ------------------------------------------------------------------- Cartesian Forces: Max 0.004036939 RMS 0.001151643 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 = 0.005774072 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 = 0.26555 NET REACTION COORDINATE UP TO THIS POINT = 6.10368 # 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 -2.629771 -1.129320 -0.158457 2 6 0 -1.470040 -1.397077 0.571108 3 6 0 -0.514109 -0.387326 0.749761 4 6 0 -0.752601 0.900913 0.226371 5 6 0 -1.941258 1.174817 -0.458505 6 6 0 -2.869032 0.152707 -0.668500 7 1 0 -3.349860 -1.926565 -0.340088 8 1 0 -1.290672 -2.395438 0.965044 9 1 0 -2.126481 2.171129 -0.856866 10 1 0 -3.773982 0.348930 -1.240596 11 8 0 1.549782 1.315843 -0.327019 12 16 0 1.999313 -0.287118 -0.072486 13 8 0 1.670751 -1.233422 -1.130318 14 6 0 0.372250 1.886362 0.278426 15 1 0 0.196135 2.797858 -0.325423 16 1 0 0.641055 2.180201 1.311079 17 6 0 0.829313 -0.665899 1.315111 18 1 0 1.074067 -0.036409 2.185846 19 1 0 0.958426 -1.711561 1.638620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396043 0.000000 3 C 2.418975 1.401898 0.000000 4 C 2.791721 2.431938 1.410807 0.000000 5 C 2.423453 2.810122 2.436586 1.398922 0.000000 6 C 1.400351 2.428093 2.801564 2.416586 1.396270 7 H 1.089549 2.155077 3.405658 3.880884 3.408335 8 H 2.158355 1.088156 2.163773 3.420686 3.898266 9 H 3.410870 3.898989 3.424425 2.162035 1.088870 10 H 2.159969 3.411592 3.889777 3.403736 2.156996 11 O 4.845193 4.157630 2.884421 2.404033 3.496360 12 S 4.705860 3.699004 2.646398 3.012269 4.220706 13 O 4.410198 3.575780 3.004029 3.502660 4.392898 14 C 4.277539 3.776330 2.485447 1.496365 2.530155 15 H 4.841110 4.601889 3.435966 2.191569 2.687084 16 H 4.879628 4.219147 2.870833 2.180699 3.287943 17 C 3.788327 2.524913 1.483916 2.478449 3.769617 18 H 4.517591 3.306248 2.169744 2.838103 4.189492 19 H 4.055077 2.671316 2.170721 3.427402 4.597529 6 7 8 9 10 6 C 0.000000 7 H 2.159264 0.000000 8 H 3.413610 2.482633 0.000000 9 H 2.158909 4.307529 4.987130 0.000000 10 H 1.088453 2.483681 4.308507 2.486346 0.000000 11 O 4.582075 5.875361 4.848836 3.811451 5.487440 12 S 4.924375 5.601165 4.042955 4.866252 5.924523 13 O 4.769095 5.129468 3.809311 5.107319 5.671077 14 C 3.795805 5.364240 4.644413 2.759282 4.675721 15 H 4.063222 5.907153 5.553938 2.463689 4.753589 16 H 4.511117 5.959806 4.978734 3.515583 5.418224 17 C 4.275814 4.668452 2.758294 4.637125 5.362074 18 H 4.871456 5.433614 3.556314 4.937087 5.949165 19 H 4.842286 4.745823 2.445370 5.551520 5.910261 11 12 13 14 15 11 O 0.000000 12 S 1.684146 0.000000 13 O 2.675569 1.456864 0.000000 14 C 1.441747 2.737606 3.661108 0.000000 15 H 2.007170 3.582249 4.367329 1.107464 0.000000 16 H 2.063072 3.137958 4.321287 1.106784 1.804881 17 C 2.672633 1.854131 2.647683 2.792429 3.884570 18 H 2.892988 2.453364 3.575726 2.797829 3.887198 19 H 3.657678 2.457716 2.898801 3.890858 4.977290 16 17 18 19 16 H 0.000000 17 C 2.852323 0.000000 18 H 2.421999 1.101972 0.000000 19 H 3.918395 1.102151 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): 1.8330808 0.8510553 0.7032091 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3486692672 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.chk" B after Tr= -0.000540 -0.000146 -0.000082 Rot= 1.000000 0.000127 -0.000075 0.000034 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.727300479996E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=5.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.93D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.87D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.69D-08 Max=1.46D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.53D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.98D-09 Max=5.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001521021 0.000161547 0.001449285 2 6 -0.000554163 -0.000361042 -0.000326535 3 6 0.000048007 -0.000785596 -0.001346114 4 6 0.000472344 -0.000905258 -0.001908244 5 6 -0.000156323 -0.000579276 -0.000652267 6 6 -0.001402279 0.000198413 0.001467567 7 1 -0.000181739 0.000067673 0.000250078 8 1 -0.000045724 -0.000034237 -0.000039326 9 1 0.000006004 -0.000060776 -0.000088992 10 1 -0.000165015 0.000063841 0.000273888 11 8 0.002317876 0.000269843 0.001270919 12 16 0.002317837 -0.000129860 0.003300090 13 8 -0.000668275 0.003469266 -0.000860406 14 6 0.000164869 -0.000404101 -0.001963168 15 1 0.000034511 -0.000139314 -0.000280949 16 1 -0.000156122 0.000091541 -0.000205085 17 6 -0.000332156 -0.000739620 -0.000297126 18 1 -0.000138848 -0.000109796 0.000016449 19 1 -0.000039782 -0.000073248 -0.000060066 ------------------------------------------------------------------- Cartesian Forces: Max 0.003469266 RMS 0.001015988 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 = 0.006835049 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 = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 6.36925 # 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 -2.638844 -1.128280 -0.149794 2 6 0 -1.473348 -1.399125 0.569626 3 6 0 -0.513931 -0.391686 0.741981 4 6 0 -0.749917 0.895661 0.215212 5 6 0 -1.942153 1.171635 -0.462478 6 6 0 -2.877380 0.153660 -0.659954 7 1 0 -3.363964 -1.922852 -0.322783 8 1 0 -1.294006 -2.397730 0.962953 9 1 0 -2.126046 2.167173 -0.863474 10 1 0 -3.787407 0.353211 -1.222764 11 8 0 1.560260 1.316924 -0.320678 12 16 0 2.004354 -0.287405 -0.065467 13 8 0 1.668619 -1.218704 -1.134678 14 6 0 0.372850 1.884003 0.266919 15 1 0 0.197748 2.789685 -0.346254 16 1 0 0.630043 2.187910 1.299849 17 6 0 0.827269 -0.670128 1.313120 18 1 0 1.065014 -0.042859 2.187512 19 1 0 0.955515 -1.716605 1.634736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396175 0.000000 3 C 2.419315 1.401828 0.000000 4 C 2.792421 2.432079 1.410828 0.000000 5 C 2.423378 2.809596 2.436085 1.398876 0.000000 6 C 1.400190 2.427821 2.801555 2.417143 1.396395 7 H 1.089527 2.155253 3.406007 3.881585 3.408360 8 H 2.158309 1.088154 2.163691 3.420757 3.897732 9 H 3.410617 3.898496 3.424055 2.161952 1.088903 10 H 2.159925 3.411483 3.889824 3.404170 2.157038 11 O 4.862170 4.168014 2.889785 2.408642 3.508293 12 S 4.719477 3.705897 2.646621 3.010719 4.226267 13 O 4.419548 3.578988 2.994884 3.484546 4.382151 14 C 4.279930 3.778757 2.488136 1.496695 2.529571 15 H 4.841002 4.601905 3.436839 2.191036 2.685288 16 H 4.876905 4.221884 2.876493 2.179595 3.279452 17 C 3.789981 2.525284 1.484099 2.478833 3.770217 18 H 4.512173 3.301559 2.168942 2.839853 4.188138 19 H 4.055871 2.671072 2.170644 3.427460 4.597469 6 7 8 9 10 6 C 0.000000 7 H 2.159248 0.000000 8 H 3.413282 2.482611 0.000000 9 H 2.158740 4.307330 4.986628 0.000000 10 H 1.088451 2.483895 4.308374 2.485894 0.000000 11 O 4.600102 5.894416 4.857282 3.821833 5.508180 12 S 4.937537 5.617806 4.048492 4.870520 5.940894 13 O 4.772300 5.146056 3.816713 5.092857 5.678635 14 C 3.796995 5.366906 4.647161 2.757255 4.676560 15 H 4.062444 5.907145 5.554154 2.460703 4.752487 16 H 4.503445 5.956795 4.984331 3.503773 5.407732 17 C 4.277390 4.670325 2.758085 4.637877 5.364062 18 H 4.867150 5.426952 3.551047 4.937167 5.944144 19 H 4.842992 4.746822 2.444497 5.551648 5.911408 11 12 13 14 15 11 O 0.000000 12 S 1.684109 0.000000 13 O 2.665285 1.457137 0.000000 14 C 1.441108 2.736292 3.642840 0.000000 15 H 2.006519 3.579266 4.341919 1.107656 0.000000 16 H 2.061560 3.143247 4.313999 1.107002 1.805178 17 C 2.674873 1.852702 2.645849 2.797251 3.888460 18 H 2.895737 2.453176 3.575457 2.807234 3.898131 19 H 3.659461 2.456290 2.902770 3.895484 4.980480 16 17 18 19 16 H 0.000000 17 C 2.864866 0.000000 18 H 2.439975 1.102066 0.000000 19 H 3.932343 1.102270 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): 1.8413086 0.8483894 0.7013762 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3145357814 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.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) = -0.732354033281E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.40D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.85D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=1.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.49D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001396158 0.000163733 0.001381196 2 6 -0.000560078 -0.000272802 -0.000194067 3 6 -0.000006126 -0.000665074 -0.001187410 4 6 0.000371900 -0.000792038 -0.001730567 5 6 -0.000183400 -0.000537303 -0.000640960 6 6 -0.001265451 0.000174488 0.001310413 7 1 -0.000162234 0.000064984 0.000235863 8 1 -0.000047410 -0.000024345 -0.000020648 9 1 0.000001905 -0.000058945 -0.000089156 10 1 -0.000143699 0.000055044 0.000244153 11 8 0.002117676 0.000260082 0.001507556 12 16 0.002004887 -0.000213363 0.002678025 13 8 -0.000242487 0.003016875 -0.000888743 14 6 0.000105472 -0.000346233 -0.001765191 15 1 0.000038627 -0.000138640 -0.000257998 16 1 -0.000157460 0.000087978 -0.000199915 17 6 -0.000320217 -0.000627880 -0.000334662 18 1 -0.000117739 -0.000086233 0.000002474 19 1 -0.000038007 -0.000060327 -0.000050362 ------------------------------------------------------------------- Cartesian Forces: Max 0.003016875 RMS 0.000900731 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 = 0.008185551 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 = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 6.63482 # 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 -2.648084 -1.127102 -0.140638 2 6 0 -1.477055 -1.400842 0.568835 3 6 0 -0.514026 -0.395770 0.734349 4 6 0 -0.747563 0.890551 0.203986 5 6 0 -1.943271 1.168399 -0.466775 6 6 0 -2.885728 0.154561 -0.651533 7 1 0 -3.378186 -1.918975 -0.304689 8 1 0 -1.297877 -2.399505 0.962083 9 1 0 -2.125831 2.163019 -0.870731 10 1 0 -3.800581 0.357262 -1.205312 11 8 0 1.570888 1.318067 -0.312671 12 16 0 2.009208 -0.287878 -0.059139 13 8 0 1.668178 -1.204548 -1.139541 14 6 0 0.373095 1.881763 0.255424 15 1 0 0.199608 2.781086 -0.367813 16 1 0 0.617829 2.196388 1.288416 17 6 0 0.825120 -0.674219 1.310665 18 1 0 1.056479 -0.048713 2.188194 19 1 0 0.952431 -1.721330 1.630889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396279 0.000000 3 C 2.419639 1.401782 0.000000 4 C 2.793147 2.432233 1.410831 0.000000 5 C 2.423314 2.809065 2.435583 1.398870 0.000000 6 C 1.400053 2.427537 2.801518 2.417715 1.396506 7 H 1.089507 2.155412 3.406343 3.882314 3.408391 8 H 2.158255 1.088153 2.163618 3.420822 3.897192 9 H 3.410379 3.897995 3.423682 2.161900 1.088935 10 H 2.159888 3.411349 3.889831 3.404620 2.157077 11 O 4.879362 4.178454 2.894883 2.413487 3.520719 12 S 4.733003 3.713095 2.647258 3.009604 4.231902 13 O 4.431019 3.584630 2.987909 3.468475 4.373335 14 C 4.282249 3.781108 2.490683 1.497004 2.529033 15 H 4.840960 4.601851 3.437506 2.190482 2.683744 16 H 4.873804 4.224500 2.882250 2.178415 3.270580 17 C 3.791375 2.525530 1.484246 2.479229 3.770745 18 H 4.506680 3.296873 2.168086 2.841455 4.186731 19 H 4.056492 2.670782 2.170574 3.427530 4.597371 6 7 8 9 10 6 C 0.000000 7 H 2.159251 0.000000 8 H 3.412958 2.482601 0.000000 9 H 2.158564 4.307143 4.986115 0.000000 10 H 1.088446 2.484109 4.308236 2.485456 0.000000 11 O 4.618442 5.913699 4.865711 3.832898 5.529253 12 S 4.950463 5.634252 4.054464 4.874846 5.956809 13 O 4.777384 5.164608 3.826517 5.080086 5.687786 14 C 3.798121 5.369492 4.649813 2.755351 4.677331 15 H 4.061826 5.907214 5.554243 2.458170 4.751614 16 H 4.495261 5.953346 4.989855 3.491518 5.396611 17 C 4.278725 4.671891 2.757759 4.638590 5.365744 18 H 4.862753 5.420202 3.545780 4.937193 5.939001 19 H 4.843541 4.747607 2.443585 5.551754 5.912336 11 12 13 14 15 11 O 0.000000 12 S 1.683883 0.000000 13 O 2.656458 1.457346 0.000000 14 C 1.440553 2.735536 3.626084 0.000000 15 H 2.005960 3.576097 4.317122 1.107838 0.000000 16 H 2.059915 3.150145 4.308663 1.107229 1.805513 17 C 2.675928 1.851402 2.644902 2.801946 3.892004 18 H 2.896037 2.452631 3.575466 2.815910 3.908346 19 H 3.660307 2.455149 2.907687 3.899976 4.983303 16 17 18 19 16 H 0.000000 17 C 2.878168 0.000000 18 H 2.458148 1.102199 0.000000 19 H 3.946867 1.102358 1.766086 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8492980 0.8455346 0.6994116 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2655289834 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.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) = -0.736904249142E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=5.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.36D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.81D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.46D-08 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.46D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.89D-09 Max=6.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001278388 0.000168852 0.001311937 2 6 -0.000560397 -0.000195077 -0.000076171 3 6 -0.000044114 -0.000566341 -0.001050544 4 6 0.000292988 -0.000694506 -0.001562766 5 6 -0.000197379 -0.000495313 -0.000620176 6 6 -0.001129451 0.000154189 0.001156839 7 1 -0.000144550 0.000063378 0.000222134 8 1 -0.000049035 -0.000015458 -0.000003517 9 1 -0.000001105 -0.000056388 -0.000087066 10 1 -0.000124051 0.000047418 0.000214407 11 8 0.001901467 0.000257180 0.001660542 12 16 0.001741373 -0.000244146 0.002160277 13 8 0.000084022 0.002608499 -0.000879062 14 6 0.000058477 -0.000292085 -0.001588213 15 1 0.000041714 -0.000137805 -0.000235102 16 1 -0.000155635 0.000083487 -0.000196575 17 6 -0.000300564 -0.000560037 -0.000372132 18 1 -0.000099312 -0.000072985 -0.000007129 19 1 -0.000036061 -0.000052861 -0.000047685 ------------------------------------------------------------------- Cartesian Forces: Max 0.002608499 RMS 0.000802841 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 = 0.009796806 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 = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 6.90042 # 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 -2.657442 -1.125755 -0.131035 2 6 0 -1.481161 -1.402210 0.568775 3 6 0 -0.514351 -0.399608 0.726886 4 6 0 -0.745508 0.885578 0.192790 5 6 0 -1.944552 1.165130 -0.471346 6 6 0 -2.893971 0.155421 -0.643350 7 1 0 -3.392477 -1.914884 -0.285884 8 1 0 -1.302336 -2.400735 0.962534 9 1 0 -2.125778 2.158715 -0.878520 10 1 0 -3.813328 0.361081 -1.188503 11 8 0 1.581472 1.319289 -0.303196 12 16 0 2.013890 -0.288445 -0.053479 13 8 0 1.669300 -1.191032 -1.144767 14 6 0 0.372999 1.879655 0.243976 15 1 0 0.201671 2.772101 -0.389958 16 1 0 0.604593 2.205575 1.276745 17 6 0 0.822916 -0.678345 1.307704 18 1 0 1.048502 -0.054445 2.188075 19 1 0 0.949207 -1.726034 1.626678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396353 0.000000 3 C 2.419950 1.401760 0.000000 4 C 2.793889 2.432391 1.410814 0.000000 5 C 2.423257 2.808526 2.435085 1.398904 0.000000 6 C 1.399937 2.427240 2.801463 2.418295 1.396601 7 H 1.089486 2.155553 3.406666 3.883061 3.408426 8 H 2.158190 1.088153 2.163553 3.420880 3.896646 9 H 3.410153 3.897484 3.423308 2.161880 1.088965 10 H 2.159858 3.411191 3.889808 3.405082 2.157111 11 O 4.896557 4.188867 2.899681 2.418459 3.533395 12 S 4.746415 3.720626 2.648270 3.008863 4.237542 13 O 4.444391 3.592524 2.982913 3.454369 4.366340 14 C 4.284472 3.783390 2.493117 1.497287 2.528493 15 H 4.840955 4.601735 3.437988 2.189911 2.682397 16 H 4.870367 4.227021 2.888141 2.177183 3.261363 17 C 3.792498 2.525622 1.484362 2.479687 3.771247 18 H 4.501111 3.292081 2.167192 2.843111 4.185481 19 H 4.056823 2.670339 2.170492 3.427626 4.597214 6 7 8 9 10 6 C 0.000000 7 H 2.159272 0.000000 8 H 3.412638 2.482597 0.000000 9 H 2.158382 4.306966 4.985592 0.000000 10 H 1.088441 2.484321 4.308093 2.485036 0.000000 11 O 4.636797 5.932988 4.874115 3.844390 5.550296 12 S 4.963071 5.650498 4.060961 4.879153 5.972155 13 O 4.784119 5.184904 3.838582 5.068956 5.698260 14 C 3.799135 5.371973 4.652399 2.753499 4.677969 15 H 4.061308 5.907331 5.554233 2.456004 4.750885 16 H 4.486630 5.949501 4.995318 3.478834 5.384945 17 C 4.279840 4.673125 2.757257 4.639320 5.367142 18 H 4.858405 5.413317 3.540264 4.937421 5.933913 19 H 4.843854 4.748029 2.442489 5.551831 5.912954 11 12 13 14 15 11 O 0.000000 12 S 1.683494 0.000000 13 O 2.649088 1.457504 0.000000 14 C 1.440074 2.735262 3.610834 0.000000 15 H 2.005502 3.572715 4.293029 1.108009 0.000000 16 H 2.058156 3.158441 4.305143 1.107462 1.805878 17 C 2.675995 1.850205 2.644584 2.806654 3.895328 18 H 2.894413 2.451794 3.575619 2.824281 3.918256 19 H 3.660351 2.454209 2.913017 3.904469 4.985865 16 17 18 19 16 H 0.000000 17 C 2.892338 0.000000 18 H 2.476947 1.102358 0.000000 19 H 3.962166 1.102427 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): 1.8570088 0.8425376 0.6973418 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2033536627 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.chk" B after Tr= -0.000578 -0.000101 -0.000110 Rot= 1.000000 0.000186 -0.000076 0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.741016584897E-01 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.63D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.53D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=5.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.82D-07 Max=3.79D-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 -0.001168856 0.000175580 0.001239812 2 6 -0.000555700 -0.000129422 0.000023449 3 6 -0.000071203 -0.000487297 -0.000928564 4 6 0.000231948 -0.000612395 -0.001403564 5 6 -0.000199388 -0.000455441 -0.000593324 6 6 -0.000999555 0.000138135 0.001011921 7 1 -0.000128595 0.000062503 0.000208394 8 1 -0.000050312 -0.000007822 0.000010970 9 1 -0.000002720 -0.000053564 -0.000083753 10 1 -0.000106474 0.000041128 0.000185954 11 8 0.001679954 0.000254596 0.001736759 12 16 0.001521851 -0.000237276 0.001737668 13 8 0.000324989 0.002251553 -0.000844374 14 6 0.000024619 -0.000246105 -0.001430053 15 1 0.000043950 -0.000136756 -0.000212412 16 1 -0.000150684 0.000077825 -0.000194069 17 6 -0.000276632 -0.000519994 -0.000402662 18 1 -0.000083475 -0.000066371 -0.000013234 19 1 -0.000033718 -0.000048876 -0.000048920 ------------------------------------------------------------------- Cartesian Forces: Max 0.002251553 RMS 0.000719132 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 = 0.011629913 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 = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 7.16605 # 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 -2.666880 -1.124212 -0.121047 2 6 0 -1.485656 -1.403233 0.569449 3 6 0 -0.514877 -0.403245 0.719624 4 6 0 -0.743712 0.880721 0.181710 5 6 0 -1.945931 1.161840 -0.476147 6 6 0 -2.902031 0.156261 -0.635486 7 1 0 -3.406804 -1.910533 -0.266473 8 1 0 -1.307408 -2.401429 0.964308 9 1 0 -2.125796 2.154291 -0.886758 10 1 0 -3.825529 0.364694 -1.172513 11 8 0 1.591842 1.320586 -0.292504 12 16 0 2.018422 -0.289025 -0.048433 13 8 0 1.671825 -1.178157 -1.150239 14 6 0 0.372601 1.877663 0.232598 15 1 0 0.203906 2.762752 -0.412538 16 1 0 0.590554 2.215369 1.264798 17 6 0 0.820701 -0.682635 1.304236 18 1 0 1.041090 -0.060419 2.187334 19 1 0 0.945890 -1.730941 1.621819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396398 0.000000 3 C 2.420256 1.401764 0.000000 4 C 2.794636 2.432544 1.410775 0.000000 5 C 2.423200 2.807976 2.434599 1.398975 0.000000 6 C 1.399841 2.426935 2.801406 2.418882 1.396677 7 H 1.089466 2.155673 3.406984 3.883815 3.408458 8 H 2.158111 1.088155 2.163496 3.420924 3.896089 9 H 3.409936 3.896960 3.422939 2.161888 1.088996 10 H 2.159836 3.411013 3.889772 3.405554 2.157141 11 O 4.913568 4.199184 2.904180 2.423463 3.546091 12 S 4.759712 3.728511 2.649634 3.008431 4.243117 13 O 4.459429 3.602454 2.979688 3.442076 4.360980 14 C 4.286579 3.785613 2.495466 1.497544 2.527906 15 H 4.840957 4.601560 3.438310 2.189326 2.681186 16 H 4.866646 4.229473 2.894190 2.175922 3.251856 17 C 3.793368 2.525560 1.484452 2.480229 3.771751 18 H 4.495477 3.287118 2.166272 2.844959 4.184535 19 H 4.056822 2.669698 2.170385 3.427747 4.596985 6 7 8 9 10 6 C 0.000000 7 H 2.159306 0.000000 8 H 3.412323 2.482592 0.000000 9 H 2.158194 4.306800 4.985057 0.000000 10 H 1.088435 2.484532 4.307944 2.484634 0.000000 11 O 4.654910 5.952081 4.882481 3.856039 5.571001 12 S 4.975316 5.666560 4.068051 4.883352 5.986875 13 O 4.792265 5.206715 3.852730 5.059304 5.709798 14 C 3.800001 5.374327 4.654939 2.751630 4.678430 15 H 4.060830 5.907465 5.554146 2.454102 4.750220 16 H 4.477629 5.945311 5.000738 3.465759 5.372828 17 C 4.280771 4.674040 2.756565 4.640091 5.368299 18 H 4.854221 5.406278 3.534341 4.938030 5.929019 19 H 4.843909 4.748036 2.441153 5.551868 5.913241 11 12 13 14 15 11 O 0.000000 12 S 1.682971 0.000000 13 O 2.643071 1.457622 0.000000 14 C 1.439658 2.735368 3.596979 0.000000 15 H 2.005148 3.569087 4.269632 1.108170 0.000000 16 H 2.056308 3.167866 4.303205 1.107694 1.806262 17 C 2.675281 1.849101 2.644693 2.811463 3.898518 18 H 2.891383 2.450733 3.575829 2.832671 3.928168 19 H 3.659741 2.453403 2.918366 3.909043 4.988228 16 17 18 19 16 H 0.000000 17 C 2.907396 0.000000 18 H 2.496651 1.102536 0.000000 19 H 3.978327 1.102486 1.766214 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8644300 0.8394383 0.6951944 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1299912550 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.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) = -0.744743023106E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=5.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.99D-04 Max=7.39D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=5.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=7.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.80D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.29D-08 Max=1.39D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.40D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.80D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001067131 0.000182792 0.001164549 2 6 -0.000545682 -0.000075882 0.000103645 3 6 -0.000090376 -0.000425009 -0.000818285 4 6 0.000185344 -0.000543891 -0.001253430 5 6 -0.000191902 -0.000418329 -0.000562345 6 6 -0.000878514 0.000125976 0.000878863 7 1 -0.000114170 0.000062050 0.000194491 8 1 -0.000051024 -0.000001464 0.000022423 9 1 -0.000003100 -0.000050692 -0.000079723 10 1 -0.000090993 0.000036084 0.000159676 11 8 0.001461388 0.000248849 0.001747065 12 16 0.001338074 -0.000207995 0.001399374 13 8 0.000495124 0.001947515 -0.000794903 14 6 0.000002641 -0.000209360 -0.001288370 15 1 0.000045434 -0.000135292 -0.000190177 16 1 -0.000143052 0.000071077 -0.000191569 17 6 -0.000250964 -0.000495943 -0.000422756 18 1 -0.000070073 -0.000063663 -0.000016729 19 1 -0.000031022 -0.000046822 -0.000051797 ------------------------------------------------------------------- Cartesian Forces: Max 0.001947515 RMS 0.000646571 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 = 0.013637663 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 = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 7.43170 # 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 -2.676367 -1.122453 -0.110734 2 6 0 -1.490522 -1.403931 0.570830 3 6 0 -0.515577 -0.406733 0.712591 4 6 0 -0.742134 0.875949 0.170818 5 6 0 -1.947342 1.158536 -0.481138 6 6 0 -2.909857 0.157105 -0.627988 7 1 0 -3.421139 -1.905880 -0.246568 8 1 0 -1.313093 -2.401620 0.967346 9 1 0 -2.125790 2.149766 -0.895380 10 1 0 -3.837121 0.368148 -1.157441 11 8 0 1.601863 1.321938 -0.280859 12 16 0 2.022826 -0.289559 -0.043922 13 8 0 1.675587 -1.165864 -1.155873 14 6 0 0.371949 1.875753 0.221299 15 1 0 0.206287 2.753052 -0.435420 16 1 0 0.575937 2.225649 1.252540 17 6 0 0.818502 -0.687179 1.300291 18 1 0 1.034217 -0.066896 2.186136 19 1 0 0.942528 -1.736204 1.616143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396420 0.000000 3 C 2.420565 1.401791 0.000000 4 C 2.795379 2.432683 1.410716 0.000000 5 C 2.423136 2.807411 2.434133 1.399081 0.000000 6 C 1.399764 2.426625 2.801363 2.419473 1.396733 7 H 1.089446 2.155777 3.407304 3.884566 3.408481 8 H 2.158017 1.088158 2.163448 3.420951 3.895521 9 H 3.409724 3.896421 3.422578 2.161918 1.089026 10 H 2.159823 3.410822 3.889744 3.406035 2.157165 11 O 4.930238 4.209344 2.908401 2.428423 3.558604 12 S 4.772902 3.736758 2.651326 3.008243 4.248572 13 O 4.475903 3.614198 2.978026 3.431397 4.357030 14 C 4.288556 3.787782 2.497761 1.497777 2.527237 15 H 4.840936 4.601327 3.438496 2.188731 2.680054 16 H 4.862693 4.231883 2.900411 2.174655 3.242114 17 C 3.794017 2.525359 1.484524 2.480860 3.772273 18 H 4.489794 3.281948 2.165338 2.847084 4.183985 19 H 4.056501 2.668861 2.170247 3.427885 4.596679 6 7 8 9 10 6 C 0.000000 7 H 2.159352 0.000000 8 H 3.412010 2.482580 0.000000 9 H 2.157998 4.306640 4.984509 0.000000 10 H 1.088429 2.484740 4.307789 2.484248 0.000000 11 O 4.672574 5.970807 4.890794 3.867600 5.591123 12 S 4.987183 5.682457 4.075760 4.887361 6.000956 13 O 4.801584 5.229826 3.868767 5.050913 5.722162 14 C 3.800695 5.376538 4.657453 2.749682 4.678681 15 H 4.060342 5.907583 5.553999 2.452367 4.749550 16 H 4.468335 5.940831 5.006135 3.452339 5.360354 17 C 4.281558 4.674672 2.755695 4.640914 5.369263 18 H 4.850277 5.399084 3.527924 4.939127 5.924416 19 H 4.843719 4.747639 2.439578 5.551854 5.913215 11 12 13 14 15 11 O 0.000000 12 S 1.682341 0.000000 13 O 2.638227 1.457710 0.000000 14 C 1.439292 2.735747 3.584342 0.000000 15 H 2.004896 3.565188 4.246857 1.108322 0.000000 16 H 2.054393 3.178140 4.302563 1.107925 1.806655 17 C 2.673994 1.848082 2.645085 2.816426 3.901627 18 H 2.887412 2.449507 3.576047 2.841315 3.938290 19 H 3.658630 2.452681 2.923480 3.913743 4.990429 16 17 18 19 16 H 0.000000 17 C 2.923301 0.000000 18 H 2.517416 1.102726 0.000000 19 H 3.995357 1.102542 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): 1.8715726 0.8362696 0.6929958 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0475195706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.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) = -0.748124008271E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.54D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.47D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.96D-04 Max=7.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=5.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.76D-06 Max=7.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.85D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.22D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.38D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.76D-09 Max=6.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000972069 0.000189281 0.001086657 2 6 -0.000530129 -0.000033505 0.000164839 3 6 -0.000103437 -0.000375857 -0.000718228 4 6 0.000149992 -0.000486486 -0.001113109 5 6 -0.000178144 -0.000383935 -0.000528388 6 6 -0.000767550 0.000116961 0.000759249 7 1 -0.000101016 0.000061748 0.000180435 8 1 -0.000051019 0.000003699 0.000030868 9 1 -0.000002614 -0.000047870 -0.000075206 10 1 -0.000077465 0.000032066 0.000136061 11 8 0.001252221 0.000238737 0.001704651 12 16 0.001181955 -0.000168816 0.001132906 13 8 0.000608322 0.001692974 -0.000737765 14 6 -0.000009583 -0.000181040 -0.001160971 15 1 0.000046266 -0.000133247 -0.000168676 16 1 -0.000133384 0.000063514 -0.000188547 17 6 -0.000225337 -0.000479674 -0.000431484 18 1 -0.000058871 -0.000062981 -0.000018419 19 1 -0.000028138 -0.000045567 -0.000054876 ------------------------------------------------------------------- Cartesian Forces: Max 0.001704651 RMS 0.000582579 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 = 0.015784010 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 7.69737 # 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 -2.685880 -1.120466 -0.100157 2 6 0 -1.495733 -1.404330 0.572868 3 6 0 -0.516431 -0.410119 0.705808 4 6 0 -0.740734 0.871232 0.160165 5 6 0 -1.948732 1.155219 -0.486283 6 6 0 -2.917420 0.157975 -0.620870 7 1 0 -3.435462 -1.900897 -0.226272 8 1 0 -1.319368 -2.401351 0.971547 9 1 0 -2.125680 2.145153 -0.904330 10 1 0 -3.848079 0.371490 -1.143318 11 8 0 1.611434 1.323317 -0.268515 12 16 0 2.027123 -0.290008 -0.039858 13 8 0 1.680426 -1.154057 -1.161613 14 6 0 0.371095 1.873886 0.210074 15 1 0 0.208802 2.743007 -0.458495 16 1 0 0.560946 2.236296 1.239936 17 6 0 0.816338 -0.692036 1.295917 18 1 0 1.027842 -0.074047 2.184622 19 1 0 0.939161 -1.741921 1.609568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396421 0.000000 3 C 2.420884 1.401841 0.000000 4 C 2.796108 2.432803 1.410638 0.000000 5 C 2.423060 2.806830 2.433690 1.399215 0.000000 6 C 1.399702 2.426314 2.801348 2.420065 1.396769 7 H 1.089427 2.155865 3.407629 3.885305 3.408492 8 H 2.157909 1.088164 2.163407 3.420959 3.894940 9 H 3.409513 3.895866 3.422227 2.161967 1.089056 10 H 2.159821 3.410625 3.889737 3.406524 2.157184 11 O 4.946445 4.219297 2.912373 2.433278 3.570779 12 S 4.785989 3.745352 2.653321 3.008242 4.253869 13 O 4.493600 3.627540 2.977732 3.422121 4.354264 14 C 4.290394 3.789903 2.500027 1.497989 2.526459 15 H 4.840869 4.601038 3.438570 2.188127 2.678955 16 H 4.858557 4.234272 2.906810 2.173401 3.232189 17 C 3.794483 2.525041 1.484581 2.481575 3.772824 18 H 4.484076 3.276558 2.164397 2.849533 4.183876 19 H 4.055896 2.667850 2.170076 3.428030 4.596296 6 7 8 9 10 6 C 0.000000 7 H 2.159405 0.000000 8 H 3.411702 2.482555 0.000000 9 H 2.157794 4.306485 4.983949 0.000000 10 H 1.088424 2.484948 4.307631 2.483878 0.000000 11 O 4.689637 5.989032 4.899031 3.878878 5.610485 12 S 4.998677 5.698206 4.084081 4.891124 6.014416 13 O 4.811862 5.254041 3.886500 5.043552 5.735154 14 C 3.801204 5.378593 4.659953 2.747612 4.678707 15 H 4.059805 5.907659 5.553804 2.450716 4.748827 16 H 4.458816 5.936111 5.011524 3.438625 5.347607 17 C 4.282235 4.675063 2.754671 4.641789 5.370078 18 H 4.846618 5.391742 3.520978 4.940766 5.920160 19 H 4.843313 4.746885 2.437801 5.551782 5.912915 11 12 13 14 15 11 O 0.000000 12 S 1.681635 0.000000 13 O 2.634343 1.457777 0.000000 14 C 1.438963 2.736299 3.572717 0.000000 15 H 2.004742 3.561001 4.224589 1.108465 0.000000 16 H 2.052433 3.189006 4.302925 1.108151 1.807050 17 C 2.672316 1.847139 2.645669 2.821569 3.904687 18 H 2.882895 2.448165 3.576252 2.850368 3.948757 19 H 3.657162 2.452004 2.928226 3.918590 4.992483 16 17 18 19 16 H 0.000000 17 C 2.939981 0.000000 18 H 2.539312 1.102924 0.000000 19 H 4.013214 1.102597 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): 1.8784611 0.8330581 0.6907692 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9579273965 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.chk" B after Tr= -0.000576 -0.000108 -0.000155 Rot= 1.000000 0.000212 -0.000073 0.000036 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.751190986737E-01 A.U. after 14 cycles NFock= 13 Conv=0.90D-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 -0.000882566 0.000194072 0.001006848 2 6 -0.000508956 -0.000000800 0.000208483 3 6 -0.000111677 -0.000336416 -0.000627615 4 6 0.000123015 -0.000437441 -0.000983220 5 6 -0.000161113 -0.000351881 -0.000492081 6 6 -0.000667083 0.000110024 0.000653483 7 1 -0.000088886 0.000061356 0.000166296 8 1 -0.000050206 0.000007798 0.000036551 9 1 -0.000001671 -0.000045121 -0.000070307 10 1 -0.000065690 0.000028817 0.000115287 11 8 0.001057226 0.000224565 0.001623326 12 16 0.001046786 -0.000128534 0.000925097 13 8 0.000676667 0.001481365 -0.000677331 14 6 -0.000014368 -0.000159454 -0.001045973 15 1 0.000046562 -0.000130580 -0.000148143 16 1 -0.000122375 0.000055466 -0.000184792 17 6 -0.000200845 -0.000465776 -0.000429598 18 1 -0.000049577 -0.000063103 -0.000018961 19 1 -0.000025244 -0.000044354 -0.000057349 ------------------------------------------------------------------- Cartesian Forces: Max 0.001623326 RMS 0.000525164 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 = 0.018058304 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 7.96306 # 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 -2.695395 -1.118244 -0.089369 2 6 0 -1.501253 -1.404459 0.575504 3 6 0 -0.517420 -0.413444 0.699286 4 6 0 -0.739480 0.866544 0.149783 5 6 0 -1.950066 1.151892 -0.491546 6 6 0 -2.924712 0.158890 -0.614126 7 1 0 -3.449749 -1.895567 -0.205685 8 1 0 -1.326188 -2.400671 0.976790 9 1 0 -2.125414 2.140463 -0.913554 10 1 0 -3.858414 0.374764 -1.130123 11 8 0 1.620490 1.324692 -0.255693 12 16 0 2.031331 -0.290352 -0.036152 13 8 0 1.686196 -1.142627 -1.167422 14 6 0 0.370089 1.872026 0.198909 15 1 0 0.211443 2.732615 -0.481690 16 1 0 0.545755 2.247209 1.226951 17 6 0 0.814217 -0.697237 1.291167 18 1 0 1.021911 -0.081968 2.182904 19 1 0 0.935815 -1.748141 1.602078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396405 0.000000 3 C 2.421217 1.401913 0.000000 4 C 2.796816 2.432898 1.410543 0.000000 5 C 2.422969 2.806235 2.433276 1.399373 0.000000 6 C 1.399652 2.426007 2.801369 2.420655 1.396786 7 H 1.089409 2.155941 3.407964 3.886024 3.408485 8 H 2.157786 1.088171 2.163374 3.420945 3.894346 9 H 3.409301 3.895297 3.421891 2.162029 1.089087 10 H 2.159828 3.410426 3.889762 3.407017 2.157198 11 O 4.962102 4.228999 2.916120 2.437984 3.582507 12 S 4.798976 3.754265 2.655589 3.008384 4.258987 13 O 4.512331 3.642277 2.978629 3.414045 4.352473 14 C 4.292087 3.791978 2.502283 1.498182 2.525558 15 H 4.840737 4.600692 3.438550 2.187517 2.677855 16 H 4.854278 4.236661 2.913390 2.172177 3.222122 17 C 3.794799 2.524627 1.484628 2.482366 3.773408 18 H 4.478331 3.270944 2.163455 2.852324 4.184225 19 H 4.055052 2.666697 2.169871 3.428170 4.595842 6 7 8 9 10 6 C 0.000000 7 H 2.159463 0.000000 8 H 3.411398 2.482517 0.000000 9 H 2.157584 4.306330 4.983378 0.000000 10 H 1.088419 2.485155 4.307469 2.483523 0.000000 11 O 4.705999 6.006654 4.907164 3.889738 5.628977 12 S 5.009813 5.713816 4.092973 4.894612 6.027292 13 O 4.822919 5.279185 3.905737 5.037013 5.748615 14 C 3.801522 5.380485 4.662445 2.745390 4.678500 15 H 4.059195 5.907671 5.553566 2.449092 4.748017 16 H 4.449132 5.931196 5.016925 3.424660 5.334656 17 C 4.282836 4.675251 2.753517 4.642711 5.370784 18 H 4.843265 5.384259 3.513497 4.942965 5.916277 19 H 4.842725 4.745832 2.435865 5.551645 5.912384 11 12 13 14 15 11 O 0.000000 12 S 1.680880 0.000000 13 O 2.631203 1.457828 0.000000 14 C 1.438659 2.736943 3.561899 0.000000 15 H 2.004678 3.556518 4.202692 1.108601 0.000000 16 H 2.050445 3.200247 4.304023 1.108373 1.807439 17 C 2.670402 1.846266 2.646390 2.826904 3.907715 18 H 2.878149 2.446745 3.576445 2.859930 3.959646 19 H 3.655461 2.451346 2.932550 3.923587 4.994394 16 17 18 19 16 H 0.000000 17 C 2.957356 0.000000 18 H 2.562350 1.103126 0.000000 19 H 4.031834 1.102656 1.766607 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8851262 0.8298249 0.6885334 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8629901966 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.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) = -0.753968934332E-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 -0.000797590 0.000196267 0.000926011 2 6 -0.000482614 0.000023762 0.000236436 3 6 -0.000115945 -0.000303554 -0.000545991 4 6 0.000102193 -0.000394462 -0.000863944 5 6 -0.000143457 -0.000321789 -0.000453929 6 6 -0.000576944 0.000104419 0.000561129 7 1 -0.000077587 0.000060682 0.000152171 8 1 -0.000048571 0.000010969 0.000039820 9 1 -0.000000626 -0.000042430 -0.000065073 10 1 -0.000055473 0.000026107 0.000097317 11 8 0.000879504 0.000207457 0.001516099 12 16 0.000927493 -0.000092439 0.000763311 13 8 0.000710066 0.001304752 -0.000615972 14 6 -0.000013837 -0.000142698 -0.000941866 15 1 0.000046455 -0.000127381 -0.000128737 16 1 -0.000110660 0.000047251 -0.000180352 17 6 -0.000178050 -0.000450910 -0.000418729 18 1 -0.000041883 -0.000063269 -0.000018858 19 1 -0.000022473 -0.000042736 -0.000058842 ------------------------------------------------------------------- Cartesian Forces: Max 0.001516099 RMS 0.000472899 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 = 0.020489686 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 8.22876 # 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 -2.704888 -1.115790 -0.078421 2 6 0 -1.507042 -1.404346 0.578669 3 6 0 -0.518526 -0.416735 0.693024 4 6 0 -0.738344 0.861868 0.139687 5 6 0 -1.951325 1.148558 -0.496890 6 6 0 -2.931734 0.159862 -0.607732 7 1 0 -3.463971 -1.889889 -0.184899 8 1 0 -1.333492 -2.399625 0.982941 9 1 0 -2.124968 2.135709 -0.922990 10 1 0 -3.868158 0.378005 -1.117801 11 8 0 1.628998 1.326037 -0.242567 12 16 0 2.035462 -0.290589 -0.032723 13 8 0 1.692768 -1.131472 -1.173273 14 6 0 0.368975 1.870141 0.187779 15 1 0 0.214213 2.721867 -0.504969 16 1 0 0.530497 2.258317 1.213547 17 6 0 0.812142 -0.702789 1.286094 18 1 0 1.016371 -0.090704 2.181068 19 1 0 0.932504 -1.754876 1.593694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396377 0.000000 3 C 2.421567 1.402005 0.000000 4 C 2.797499 2.432966 1.410434 0.000000 5 C 2.422860 2.805626 2.432889 1.399551 0.000000 6 C 1.399614 2.425705 2.801429 2.421241 1.396785 7 H 1.089391 2.156005 3.408310 3.886716 3.408460 8 H 2.157649 1.088180 2.163348 3.420908 3.893742 9 H 3.409084 3.894715 3.421568 2.162101 1.089119 10 H 2.159845 3.410228 3.889824 3.407512 2.157205 11 O 4.977151 4.238416 2.919665 2.442515 3.593729 12 S 4.811857 3.763454 2.658096 3.008634 4.263926 13 O 4.531923 3.658215 2.980559 3.406988 4.351487 14 C 4.293633 3.794009 2.504542 1.498360 2.524528 15 H 4.840528 4.600286 3.438447 2.186903 2.676737 16 H 4.849897 4.239073 2.920153 2.170992 3.211946 17 C 3.794994 2.524134 1.484668 2.483225 3.774026 18 H 4.472568 3.265112 2.162517 2.855460 4.185027 19 H 4.054014 2.665433 2.169636 3.428297 4.595318 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 2.157366 4.306175 4.982797 0.000000 10 H 1.088415 2.485360 4.307305 2.483181 0.000000 11 O 4.721608 6.023607 4.915158 3.900103 5.646550 12 S 5.020615 5.729283 4.102372 4.897823 6.039631 13 O 4.834604 5.305095 3.926286 5.031125 5.762420 14 C 3.801654 5.382210 4.664931 2.743006 4.678066 15 H 4.058499 5.907603 5.553283 2.447466 4.747105 16 H 4.439326 5.926132 5.022356 3.410472 5.321553 17 C 4.283382 4.675273 2.752254 4.643678 5.371410 18 H 4.840220 5.376647 3.505493 4.945716 5.912770 19 H 4.841987 4.744536 2.433816 5.551440 5.911662 11 12 13 14 15 11 O 0.000000 12 S 1.680098 0.000000 13 O 2.628618 1.457867 0.000000 14 C 1.438369 2.737619 3.551700 0.000000 15 H 2.004697 3.551740 4.181026 1.108732 0.000000 16 H 2.048442 3.211702 4.305630 1.108589 1.807819 17 C 2.668369 1.845453 2.647217 2.832431 3.910716 18 H 2.873408 2.445275 3.576634 2.870059 3.970996 19 H 3.653626 2.450691 2.936450 3.928729 4.996154 16 17 18 19 16 H 0.000000 17 C 2.975355 0.000000 18 H 2.586517 1.103329 0.000000 19 H 4.051153 1.102720 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): 1.8915995 0.8265872 0.6863027 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7642196884 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.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) = -0.756478430707E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.44D-03 Max=5.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.85D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.84D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.88D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.04D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.31D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.64D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000716659 0.000195533 0.000844846 2 6 -0.000451454 0.000041688 0.000250861 3 6 -0.000117001 -0.000275196 -0.000472920 4 6 0.000085636 -0.000355547 -0.000755330 5 6 -0.000126715 -0.000293193 -0.000414267 6 6 -0.000496771 0.000099235 0.000481343 7 1 -0.000066994 0.000059586 0.000138162 8 1 -0.000046157 0.000013336 0.000041048 9 1 0.000000270 -0.000039762 -0.000059552 10 1 -0.000046632 0.000023757 0.000081983 11 8 0.000720557 0.000188837 0.001394221 12 16 0.000820480 -0.000063019 0.000636425 13 8 0.000716344 0.001155238 -0.000554871 14 6 -0.000009686 -0.000129017 -0.000847485 15 1 0.000046080 -0.000123836 -0.000110526 16 1 -0.000098772 0.000039123 -0.000175452 17 6 -0.000157124 -0.000433233 -0.000400789 18 1 -0.000035502 -0.000063036 -0.000018458 19 1 -0.000019901 -0.000040493 -0.000059240 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394221 RMS 0.000424811 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 = 0.023145397 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 8.49448 # 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 -2.714337 -1.113115 -0.067362 2 6 0 -1.513051 -1.404020 0.582288 3 6 0 -0.519734 -0.420009 0.687015 4 6 0 -0.737308 0.857192 0.129881 5 6 0 -1.952505 1.145225 -0.502275 6 6 0 -2.938501 0.160901 -0.601654 7 1 0 -3.478093 -1.883875 -0.164000 8 1 0 -1.341203 -2.398259 0.989860 9 1 0 -2.124347 2.130904 -0.932572 10 1 0 -3.877358 0.381239 -1.106270 11 8 0 1.636949 1.327330 -0.229268 12 16 0 2.039523 -0.290724 -0.029503 13 8 0 1.700024 -1.120504 -1.179144 14 6 0 0.367787 1.868211 0.176649 15 1 0 0.217119 2.710748 -0.528334 16 1 0 0.515270 2.269584 1.199678 17 6 0 0.810114 -0.708686 1.280746 18 1 0 1.011174 -0.100255 2.179173 19 1 0 0.929234 -1.762114 1.584465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396338 0.000000 3 C 2.421934 1.402114 0.000000 4 C 2.798152 2.433008 1.410312 0.000000 5 C 2.422734 2.805004 2.432530 1.399745 0.000000 6 C 1.399584 2.425409 2.801529 2.421821 1.396767 7 H 1.089373 2.156061 3.408669 3.887379 3.408416 8 H 2.157501 1.088190 2.163331 3.420850 3.893127 9 H 3.408862 3.894121 3.421258 2.162181 1.089151 10 H 2.159871 3.410034 3.889925 3.408007 2.157208 11 O 4.991560 4.247516 2.923021 2.446858 3.604424 12 S 4.824619 3.772863 2.660810 3.008971 4.268695 13 O 4.552219 3.675170 2.983382 3.400796 4.351166 14 C 4.295036 3.795997 2.506815 1.498527 2.523371 15 H 4.840233 4.599813 3.438265 2.186286 2.675594 16 H 4.845452 4.241535 2.927109 2.169854 3.201677 17 C 3.795090 2.523574 1.484704 2.484145 3.774680 18 H 4.466792 3.259072 2.161586 2.858932 4.186260 19 H 4.052819 2.664084 2.169371 3.428402 4.594728 6 7 8 9 10 6 C 0.000000 7 H 2.159586 0.000000 8 H 3.410803 2.482395 0.000000 9 H 2.157143 4.306017 4.982207 0.000000 10 H 1.088411 2.485564 4.307140 2.482850 0.000000 11 O 4.736451 6.039847 4.922974 3.909951 5.663197 12 S 5.031108 5.744590 4.112191 4.900779 6.051483 13 O 4.846793 5.331617 3.947948 5.025761 5.776481 14 C 3.801606 5.383771 4.667411 2.740458 4.677416 15 H 4.057712 5.907443 5.552948 2.445831 4.746089 16 H 4.429433 5.920962 5.027850 3.396072 5.308335 17 C 4.283892 4.675156 2.750897 4.644686 5.371981 18 H 4.837472 5.368918 3.496993 4.948992 5.909629 19 H 4.841124 4.743047 2.431691 5.551164 5.910782 11 12 13 14 15 11 O 0.000000 12 S 1.679307 0.000000 13 O 2.626430 1.457899 0.000000 14 C 1.438087 2.738285 3.541956 0.000000 15 H 2.004795 3.546664 4.159453 1.108860 0.000000 16 H 2.046434 3.223261 4.307567 1.108800 1.808189 17 C 2.666301 1.844692 2.648129 2.838148 3.913686 18 H 2.868829 2.443773 3.576830 2.880783 3.982820 19 H 3.651733 2.450025 2.939951 3.934009 4.997752 16 17 18 19 16 H 0.000000 17 C 2.993926 0.000000 18 H 2.611794 1.103532 0.000000 19 H 4.071119 1.102790 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): 1.8979104 0.8233592 0.6840874 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6628718022 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.chk" B after Tr= -0.000549 -0.000137 -0.000202 Rot= 1.000000 0.000220 -0.000069 0.000043 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758737149304E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=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 -0.000639317 0.000191541 0.000764252 2 6 -0.000416422 0.000054134 0.000253774 3 6 -0.000115292 -0.000249583 -0.000407982 4 6 0.000072219 -0.000319475 -0.000656979 5 6 -0.000112064 -0.000265840 -0.000373593 6 6 -0.000425844 0.000094210 0.000412942 7 1 -0.000057038 0.000057984 0.000124378 8 1 -0.000043052 0.000014994 0.000040596 9 1 0.000000868 -0.000037080 -0.000053799 10 1 -0.000039003 0.000021647 0.000069047 11 8 0.000580545 0.000170026 0.001266671 12 16 0.000723282 -0.000040870 0.000535323 13 8 0.000701586 0.001025966 -0.000494617 14 6 -0.000003177 -0.000117005 -0.000761930 15 1 0.000045578 -0.000120202 -0.000093485 16 1 -0.000087102 0.000031243 -0.000170431 17 6 -0.000138024 -0.000411951 -0.000377604 18 1 -0.000030184 -0.000062173 -0.000017990 19 1 -0.000017558 -0.000037565 -0.000058574 ------------------------------------------------------------------- Cartesian Forces: Max 0.001266671 RMS 0.000380247 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 = 0.026146965 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 8.76020 # 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 -2.723712 -1.110235 -0.056237 2 6 0 -1.519228 -1.403505 0.586286 3 6 0 -0.521025 -0.423276 0.681243 4 6 0 -0.736357 0.852516 0.120360 5 6 0 -1.953617 1.141901 -0.507656 6 6 0 -2.945033 0.162011 -0.595848 7 1 0 -3.492072 -1.877553 -0.143077 8 1 0 -1.349234 -2.396614 0.997404 9 1 0 -2.123580 2.126068 -0.942222 10 1 0 -3.886072 0.384487 -1.095427 11 8 0 1.644355 1.328553 -0.215878 12 16 0 2.043522 -0.290771 -0.026436 13 8 0 1.707857 -1.109660 -1.185012 14 6 0 0.366555 1.866222 0.165475 15 1 0 0.220177 2.699225 -0.551831 16 1 0 0.500132 2.281009 1.185282 17 6 0 0.808131 -0.714908 1.275163 18 1 0 1.006276 -0.110596 2.177259 19 1 0 0.926004 -1.769822 1.574453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396289 0.000000 3 C 2.422317 1.402239 0.000000 4 C 2.798778 2.433023 1.410178 0.000000 5 C 2.422590 2.804370 2.432197 1.399953 0.000000 6 C 1.399562 2.425118 2.801667 2.422395 1.396734 7 H 1.089355 2.156109 3.409039 3.888012 3.408352 8 H 2.157341 1.088201 2.163319 3.420770 3.892502 9 H 3.408634 3.893515 3.420961 2.162268 1.089183 10 H 2.159906 3.409842 3.890062 3.408503 2.157205 11 O 5.005316 4.256273 2.926192 2.451012 3.614606 12 S 4.837243 3.782431 2.663694 3.009382 4.273317 13 O 4.573066 3.692955 2.986963 3.395336 4.351405 14 C 4.296301 3.797943 2.509106 1.498683 2.522092 15 H 4.839843 4.599264 3.438003 2.185665 2.674433 16 H 4.840979 4.244085 2.934276 2.168769 3.191316 17 C 3.795105 2.522958 1.484737 2.485122 3.775372 18 H 4.461007 3.252841 2.160666 2.862724 4.187897 19 H 4.051497 2.662672 2.169079 3.428482 4.594075 6 7 8 9 10 6 C 0.000000 7 H 2.159647 0.000000 8 H 3.410511 2.482313 0.000000 9 H 2.156914 4.305855 4.981607 0.000000 10 H 1.088407 2.485766 4.306973 2.482530 0.000000 11 O 4.750545 6.055353 4.930568 3.919303 5.678952 12 S 5.041321 5.759712 4.122331 4.903520 6.062903 13 O 4.859387 5.358596 3.970515 5.020835 5.790729 14 C 3.801389 5.385170 4.669883 2.737752 4.676564 15 H 4.056839 5.907180 5.552545 2.444199 4.744975 16 H 4.419472 5.915731 5.033449 3.381442 5.295019 17 C 4.284379 4.674921 2.749456 4.645736 5.372514 18 H 4.835005 5.361084 3.488031 4.952759 5.906830 19 H 4.840156 4.741404 2.429519 5.550818 5.909770 11 12 13 14 15 11 O 0.000000 12 S 1.678522 0.000000 13 O 2.624526 1.457925 0.000000 14 C 1.437808 2.738917 3.532532 0.000000 15 H 2.004966 3.541286 4.137839 1.108985 0.000000 16 H 2.044424 3.234868 4.309702 1.109008 1.808547 17 C 2.664246 1.843975 2.649112 2.844051 3.916618 18 H 2.864507 2.442256 3.577039 2.892114 3.995119 19 H 3.649828 2.449343 2.943085 3.939419 4.999165 16 17 18 19 16 H 0.000000 17 C 3.013048 0.000000 18 H 2.638176 1.103735 0.000000 19 H 4.091706 1.102866 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): 1.9040851 0.8201535 0.6818944 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5599910203 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.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) = -0.760760859636E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.48D-03 Max=6.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.79D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.75D-05 Max=5.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.64D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.95D-08 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.27D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=6.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000565480 0.000184366 0.000684987 2 6 -0.000378384 0.000062091 0.000247209 3 6 -0.000111269 -0.000225750 -0.000350647 4 6 0.000061107 -0.000285354 -0.000568400 5 6 -0.000099858 -0.000239524 -0.000332404 6 6 -0.000363390 0.000089083 0.000354667 7 1 -0.000047700 0.000055838 0.000110931 8 1 -0.000039382 0.000016020 0.000038804 9 1 0.000001110 -0.000034350 -0.000047896 10 1 -0.000032428 0.000019703 0.000058240 11 8 0.000458564 0.000152114 0.001140044 12 16 0.000634262 -0.000025489 0.000453010 13 8 0.000670571 0.000911594 -0.000435623 14 6 0.000004872 -0.000105650 -0.000684482 15 1 0.000045083 -0.000116772 -0.000077494 16 1 -0.000075908 0.000023672 -0.000165680 17 6 -0.000120601 -0.000386997 -0.000350739 18 1 -0.000025727 -0.000060596 -0.000017581 19 1 -0.000015442 -0.000033999 -0.000056946 ------------------------------------------------------------------- Cartesian Forces: Max 0.001140044 RMS 0.000338781 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 = 0.029673797 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 9.02593 # 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 -2.732984 -1.107173 -0.045093 2 6 0 -1.525517 -1.402825 0.590579 3 6 0 -0.522382 -0.426534 0.675686 4 6 0 -0.735482 0.847843 0.111110 5 6 0 -1.954682 1.138598 -0.512989 6 6 0 -2.951352 0.163196 -0.590261 7 1 0 -3.505860 -1.870961 -0.122213 8 1 0 -1.357488 -2.394730 1.005427 9 1 0 -2.122712 2.121224 -0.951854 10 1 0 -3.894363 0.387762 -1.085160 11 8 0 1.651242 1.329696 -0.202437 12 16 0 2.047458 -0.290745 -0.023481 13 8 0 1.716163 -1.098893 -1.190853 14 6 0 0.365302 1.864169 0.154200 15 1 0 0.223412 2.687252 -0.575542 16 1 0 0.485113 2.292632 1.170278 17 6 0 0.806191 -0.721426 1.269382 18 1 0 1.001637 -0.121676 2.175349 19 1 0 0.922811 -1.777955 1.563728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396233 0.000000 3 C 2.422717 1.402379 0.000000 4 C 2.799375 2.433013 1.410033 0.000000 5 C 2.422430 2.803725 2.431886 1.400174 0.000000 6 C 1.399547 2.424833 2.801839 2.422962 1.396686 7 H 1.089338 2.156150 3.409422 3.888615 3.408270 8 H 2.157171 1.088213 2.163314 3.420669 3.891867 9 H 3.408401 3.892899 3.420674 2.162360 1.089216 10 H 2.159947 3.409654 3.890234 3.408998 2.157197 11 O 5.018419 4.264662 2.929178 2.454984 3.624313 12 S 4.849706 3.792089 2.666711 3.009859 4.277822 13 O 4.594317 3.711383 2.991174 3.390494 4.352122 14 C 4.297437 3.799852 2.511424 1.498833 2.520698 15 H 4.839351 4.598622 3.437651 2.185039 2.673263 16 H 4.836523 4.246774 2.941688 2.167742 3.180846 17 C 3.795050 2.522288 1.484770 2.486152 3.776102 18 H 4.455217 3.246435 2.159759 2.866815 4.189901 19 H 4.050073 2.661212 2.168764 3.428534 4.593364 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 4.981000 0.000000 10 H 1.088404 2.485967 4.306803 2.482219 0.000000 11 O 4.763927 6.070118 4.937888 3.928214 5.693872 12 S 5.051278 5.774614 4.132682 4.906097 6.073942 13 O 4.872297 5.385871 3.993766 5.016297 5.805112 14 C 3.801017 5.386418 4.672346 2.734894 4.675525 15 H 4.055885 5.906800 5.552050 2.442600 4.743779 16 H 4.409455 5.910491 5.039218 3.366537 5.281604 17 C 4.284852 4.674586 2.747932 4.646829 5.373023 18 H 4.832792 5.353159 3.478644 4.956970 5.904343 19 H 4.839099 4.739638 2.427318 5.550401 5.908646 11 12 13 14 15 11 O 0.000000 12 S 1.677749 0.000000 13 O 2.622828 1.457950 0.000000 14 C 1.437530 2.739502 3.523312 0.000000 15 H 2.005210 3.535588 4.116043 1.109109 0.000000 16 H 2.042412 3.246508 4.311945 1.109212 1.808895 17 C 2.662229 1.843291 2.650148 2.850142 3.919498 18 H 2.860478 2.440732 3.577263 2.904057 4.007881 19 H 3.647937 2.448643 2.945886 3.944952 5.000371 16 17 18 19 16 H 0.000000 17 C 3.032731 0.000000 18 H 2.665680 1.103936 0.000000 19 H 4.112914 1.102948 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): 1.9101458 0.8169821 0.6797285 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4564714009 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.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) = -0.762564120896E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=6.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.76D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.71D-05 Max=5.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.61D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.01D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.25D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000495202 0.000174240 0.000607823 2 6 -0.000338376 0.000066341 0.000233113 3 6 -0.000105314 -0.000203130 -0.000300293 4 6 0.000051807 -0.000252695 -0.000488944 5 6 -0.000090044 -0.000214166 -0.000291289 6 6 -0.000308550 0.000083809 0.000305207 7 1 -0.000038995 0.000053152 0.000097933 8 1 -0.000035293 0.000016476 0.000035991 9 1 0.000001009 -0.000031549 -0.000041943 10 1 -0.000026763 0.000017886 0.000049283 11 8 0.000352994 0.000135890 0.001018726 12 16 0.000552380 -0.000015841 0.000384442 13 8 0.000627155 0.000808390 -0.000378361 14 6 0.000013994 -0.000094321 -0.000614500 15 1 0.000044723 -0.000113852 -0.000062344 16 1 -0.000065326 0.000016370 -0.000161605 17 6 -0.000104700 -0.000358779 -0.000321460 18 1 -0.000021969 -0.000058313 -0.000017286 19 1 -0.000013533 -0.000029908 -0.000054492 ------------------------------------------------------------------- Cartesian Forces: Max 0.001018726 RMS 0.000300148 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 = 0.033998299 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 9.29167 # 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 -2.742120 -1.103956 -0.033977 2 6 0 -1.531858 -1.402006 0.595086 3 6 0 -0.523784 -0.429779 0.670319 4 6 0 -0.734673 0.843182 0.102118 5 6 0 -1.955724 1.135331 -0.518220 6 6 0 -2.957485 0.164456 -0.584841 7 1 0 -3.519402 -1.864148 -0.101497 8 1 0 -1.365862 -2.392652 1.013778 9 1 0 -2.121801 2.116401 -0.961370 10 1 0 -3.902295 0.391077 -1.075347 11 8 0 1.657644 1.330749 -0.188949 12 16 0 2.051332 -0.290664 -0.020604 13 8 0 1.724840 -1.088176 -1.196641 14 6 0 0.364050 1.862050 0.142753 15 1 0 0.226859 2.674761 -0.599592 16 1 0 0.470221 2.304525 1.154554 17 6 0 0.804295 -0.728206 1.263436 18 1 0 0.997226 -0.133433 2.173455 19 1 0 0.919650 -1.786458 1.552366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396170 0.000000 3 C 2.423131 1.402533 0.000000 4 C 2.799948 2.432979 1.409878 0.000000 5 C 2.422255 2.803069 2.431593 1.400405 0.000000 6 C 1.399537 2.424551 2.802043 2.423525 1.396625 7 H 1.089319 2.156185 3.409816 3.889191 3.408170 8 H 2.156991 1.088226 2.163315 3.420547 3.891223 9 H 3.408161 3.892272 3.420395 2.162456 1.089249 10 H 2.159995 3.409467 3.890436 3.409494 2.157184 11 O 5.030878 4.272655 2.931966 2.458785 3.633598 12 S 4.861976 3.801763 2.669822 3.010398 4.282240 13 O 4.615818 3.730262 2.995887 3.386167 4.353251 14 C 4.298455 3.801727 2.513772 1.498978 2.519197 15 H 4.838747 4.597866 3.437195 2.184405 2.672103 16 H 4.832131 4.249670 2.949397 2.166775 3.170236 17 C 3.794935 2.521569 1.484803 2.487236 3.776873 18 H 4.449425 3.239875 2.158868 2.871183 4.192230 19 H 4.048561 2.659713 2.168429 3.428558 4.592598 6 7 8 9 10 6 C 0.000000 7 H 2.159770 0.000000 8 H 3.409934 2.482113 0.000000 9 H 2.156439 4.305513 4.980383 0.000000 10 H 1.088402 2.486167 4.306631 2.481913 0.000000 11 O 4.776650 6.084145 4.944882 3.936761 5.708030 12 S 5.061002 5.789255 4.143129 4.908568 6.084647 13 O 4.885443 5.413275 4.017468 5.012117 5.819583 14 C 3.800501 5.387523 4.674801 2.731892 4.674315 15 H 4.054861 5.906291 5.551432 2.441076 4.742517 16 H 4.399381 5.905302 5.045244 3.351284 5.268077 17 C 4.285319 4.674159 2.746324 4.647966 5.373517 18 H 4.830805 5.345158 3.468877 4.961574 5.902129 19 H 4.837964 4.737771 2.425100 5.549919 5.907426 11 12 13 14 15 11 O 0.000000 12 S 1.676994 0.000000 13 O 2.621290 1.457974 0.000000 14 C 1.437252 2.740033 3.514194 0.000000 15 H 2.005528 3.529543 4.093912 1.109233 0.000000 16 H 2.040395 3.258207 4.314233 1.109413 1.809234 17 C 2.660248 1.842634 2.651219 2.856426 3.922307 18 H 2.856735 2.439212 3.577500 2.916610 4.021096 19 H 3.646066 2.447926 2.948385 3.950609 5.001336 16 17 18 19 16 H 0.000000 17 C 3.053018 0.000000 18 H 2.694352 1.104135 0.000000 19 H 4.134778 1.103035 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): 1.9161115 0.8138570 0.6775934 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3531217631 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.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) = -0.764160825019E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.89D-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 -0.000428700 0.000161554 0.000533524 2 6 -0.000297487 0.000067540 0.000213378 3 6 -0.000097815 -0.000181472 -0.000256225 4 6 0.000044030 -0.000221272 -0.000417920 5 6 -0.000082263 -0.000189786 -0.000250891 6 6 -0.000260468 0.000078431 0.000263262 7 1 -0.000030961 0.000049961 0.000085495 8 1 -0.000030947 0.000016418 0.000032452 9 1 0.000000624 -0.000028673 -0.000036057 10 1 -0.000021868 0.000016181 0.000041898 11 8 0.000261815 0.000121896 0.000905280 12 16 0.000477020 -0.000010738 0.000326179 13 8 0.000574611 0.000714053 -0.000323442 14 6 0.000023967 -0.000082693 -0.000551357 15 1 0.000044615 -0.000111745 -0.000047741 16 1 -0.000055391 0.000009196 -0.000158595 17 6 -0.000090188 -0.000328011 -0.000290774 18 1 -0.000018786 -0.000055396 -0.000017108 19 1 -0.000011806 -0.000025443 -0.000051359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905280 RMS 0.000264212 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 = 0.039450431 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 9.55741 # 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 -2.751084 -1.100617 -0.022936 2 6 0 -1.538189 -1.401073 0.599721 3 6 0 -0.525209 -0.433001 0.665115 4 6 0 -0.733926 0.838546 0.093368 5 6 0 -1.956773 1.132120 -0.523296 6 6 0 -2.963453 0.165793 -0.579530 7 1 0 -3.532638 -1.857172 -0.081019 8 1 0 -1.374251 -2.390422 1.022307 9 1 0 -2.120912 2.111635 -0.970668 10 1 0 -3.909929 0.394440 -1.065861 11 8 0 1.663600 1.331709 -0.175390 12 16 0 2.055141 -0.290545 -0.017780 13 8 0 1.733782 -1.077490 -1.202351 14 6 0 0.362817 1.859868 0.131053 15 1 0 0.230563 2.661660 -0.624140 16 1 0 0.455447 2.316792 1.137969 17 6 0 0.802444 -0.735210 1.257355 18 1 0 0.993014 -0.145791 2.171585 19 1 0 0.916515 -1.795273 1.540451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396098 0.000000 3 C 2.423560 1.402699 0.000000 4 C 2.800501 2.432925 1.409712 0.000000 5 C 2.422066 2.802400 2.431316 1.400648 0.000000 6 C 1.399533 2.424270 2.802272 2.424083 1.396551 7 H 1.089301 2.156215 3.410221 3.889742 3.408053 8 H 2.156803 1.088240 2.163320 3.420406 3.890568 9 H 3.407914 3.891633 3.420121 2.162558 1.089281 10 H 2.160049 3.409279 3.890664 3.409991 2.157166 11 O 5.042706 4.280227 2.934542 2.462432 3.642523 12 S 4.874017 3.811378 2.672985 3.010996 4.286605 13 O 4.637410 3.749395 3.000973 3.382257 4.354732 14 C 4.299368 3.803578 2.516161 1.499121 2.517596 15 H 4.838016 4.596968 3.436612 2.183759 2.670974 16 H 4.827860 4.252860 2.957472 2.165875 3.159440 17 C 3.794763 2.520797 1.484838 2.488374 3.777687 18 H 4.443634 3.233184 2.157996 2.875800 4.194840 19 H 4.046975 2.658183 2.168079 3.428557 4.591782 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 4.979756 0.000000 10 H 1.088399 2.486367 4.306456 2.481613 0.000000 11 O 4.788769 6.097438 4.951492 3.945032 5.721506 12 S 5.070513 5.803585 4.153552 4.910997 6.095059 13 O 4.898742 5.440631 4.041381 5.008279 5.834097 14 C 3.799854 5.388500 4.677254 2.728751 4.672948 15 H 4.053774 5.905634 5.550653 2.439681 4.741211 16 H 4.389246 5.900232 5.051637 3.335576 5.254409 17 C 4.285783 4.673648 2.744627 4.649153 5.374003 18 H 4.829012 5.337095 3.458779 4.966514 5.900149 19 H 4.836761 4.735817 2.422867 5.549379 5.906121 11 12 13 14 15 11 O 0.000000 12 S 1.676262 0.000000 13 O 2.619888 1.458000 0.000000 14 C 1.436975 2.740510 3.505080 0.000000 15 H 2.005927 3.523106 4.071270 1.109359 0.000000 16 H 2.038365 3.270013 4.316525 1.109613 1.809568 17 C 2.658289 1.841995 2.652301 2.862911 3.925022 18 H 2.853241 2.437701 3.577743 2.929777 4.034748 19 H 3.644209 2.447194 2.950610 3.956392 5.002023 16 17 18 19 16 H 0.000000 17 C 3.073984 0.000000 18 H 2.724272 1.104331 0.000000 19 H 4.157361 1.103127 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): 1.9219972 0.8107908 0.6754927 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2507273737 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.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) = -0.765564676874E-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 -0.000366334 0.000146857 0.000462829 2 6 -0.000256817 0.000066282 0.000189867 3 6 -0.000089184 -0.000160778 -0.000217719 4 6 0.000037595 -0.000191010 -0.000354670 5 6 -0.000075945 -0.000166480 -0.000211902 6 6 -0.000218360 0.000072985 0.000227597 7 1 -0.000023663 0.000046324 0.000073732 8 1 -0.000026517 0.000015904 0.000028471 9 1 0.000000043 -0.000025734 -0.000030363 10 1 -0.000017622 0.000014580 0.000035819 11 8 0.000182857 0.000110473 0.000800916 12 16 0.000407854 -0.000009018 0.000275946 13 8 0.000515879 0.000627425 -0.000271577 14 6 0.000034726 -0.000070682 -0.000494386 15 1 0.000044854 -0.000110737 -0.000033320 16 1 -0.000046073 0.000001932 -0.000157006 17 6 -0.000076977 -0.000295589 -0.000259512 18 1 -0.000016080 -0.000051959 -0.000017022 19 1 -0.000010236 -0.000020777 -0.000047700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000800916 RMS 0.000230958 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 = 0.046610782 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 9.82315 # 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 -2.759835 -1.097192 -0.012022 2 6 0 -1.544446 -1.400052 0.604399 3 6 0 -0.526636 -0.436190 0.660049 4 6 0 -0.733233 0.833950 0.084845 5 6 0 -1.957859 1.128985 -0.528159 6 6 0 -2.969278 0.167206 -0.574273 7 1 0 -3.545503 -1.850102 -0.060879 8 1 0 -1.382545 -2.388088 1.030864 9 1 0 -2.120112 2.106965 -0.979636 10 1 0 -3.917323 0.397861 -1.056579 11 8 0 1.669145 1.332572 -0.161718 12 16 0 2.058881 -0.290408 -0.014988 13 8 0 1.742876 -1.066823 -1.207957 14 6 0 0.361624 1.857628 0.119004 15 1 0 0.234580 2.647831 -0.649371 16 1 0 0.440779 2.329560 1.120352 17 6 0 0.800640 -0.742397 1.251173 18 1 0 0.988976 -0.158667 2.169740 19 1 0 0.913404 -1.804334 1.528072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396019 0.000000 3 C 2.424001 1.402877 0.000000 4 C 2.801037 2.432852 1.409538 0.000000 5 C 2.421864 2.801718 2.431050 1.400903 0.000000 6 C 1.399534 2.423987 2.802523 2.424641 1.396465 7 H 1.089281 2.156239 3.410636 3.890274 3.407920 8 H 2.156607 1.088255 2.163328 3.420247 3.889902 9 H 3.407660 3.890981 3.419849 2.162666 1.089313 10 H 2.160107 3.409088 3.890913 3.410491 2.157143 11 O 5.053912 4.287347 2.936882 2.465935 3.651148 12 S 4.885789 3.820853 2.676159 3.011651 4.290946 13 O 4.658925 3.768576 3.006298 3.378666 4.356504 14 C 4.300190 3.805416 2.518598 1.499265 2.515897 15 H 4.837141 4.595894 3.435872 2.183094 2.669902 16 H 4.823777 4.256446 2.965998 2.165047 3.148401 17 C 3.794539 2.519972 1.484875 2.489569 3.778546 18 H 4.437849 3.226385 2.157144 2.880639 4.197683 19 H 4.045321 2.656622 2.167717 3.428535 4.590925 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 2.486565 4.306278 2.481314 0.000000 11 O 4.800339 6.110003 4.957658 3.953119 5.734377 12 S 5.079822 5.817548 4.163830 4.913443 6.105213 13 O 4.912105 5.467747 4.065257 5.004771 5.848594 14 C 3.799088 5.389365 4.679713 2.725471 4.671434 15 H 4.052635 5.904807 5.549664 2.438480 4.739881 16 H 4.379043 5.895364 5.058529 3.319286 5.240566 17 C 4.286248 4.673056 2.742833 4.650394 5.374484 18 H 4.827379 5.328988 3.448401 4.971730 5.898358 19 H 4.835499 4.733784 2.420612 5.548791 5.904744 11 12 13 14 15 11 O 0.000000 12 S 1.675555 0.000000 13 O 2.618615 1.458030 0.000000 14 C 1.436698 2.740929 3.495868 0.000000 15 H 2.006413 3.516214 4.047917 1.109488 0.000000 16 H 2.036314 3.281994 4.318784 1.109812 1.809899 17 C 2.656323 1.841366 2.653371 2.869611 3.927612 18 H 2.849934 2.436204 3.577981 2.943558 4.048820 19 H 3.642350 2.446452 2.952592 3.962309 5.002383 16 17 18 19 16 H 0.000000 17 C 3.095728 0.000000 18 H 2.755542 1.104525 0.000000 19 H 4.180752 1.103222 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): 1.9278147 0.8077973 0.6734308 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1501052695 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.chk" B after Tr= -0.000489 -0.000182 -0.000303 Rot= 1.000000 0.000229 -0.000066 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.766789641539E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.31D-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 -0.000308512 0.000130721 0.000396573 2 6 -0.000217575 0.000063099 0.000164343 3 6 -0.000079782 -0.000141059 -0.000184104 4 6 0.000032449 -0.000162035 -0.000298558 5 6 -0.000070575 -0.000144449 -0.000175088 6 6 -0.000181499 0.000067620 0.000197034 7 1 -0.000017175 0.000042326 0.000062762 8 1 -0.000022173 0.000015000 0.000024314 9 1 -0.000000631 -0.000022767 -0.000024993 10 1 -0.000013920 0.000013081 0.000030799 11 8 0.000114008 0.000101879 0.000705955 12 16 0.000344804 -0.000009636 0.000232314 13 8 0.000453715 0.000548094 -0.000223578 14 6 0.000046239 -0.000058351 -0.000442899 15 1 0.000045516 -0.000111083 -0.000018652 16 1 -0.000037291 -0.000005706 -0.000157146 17 6 -0.000065020 -0.000262512 -0.000228416 18 1 -0.000013775 -0.000048135 -0.000016986 19 1 -0.000008802 -0.000016088 -0.000043676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000705955 RMS 0.000200481 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 = 0.056162190 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 10.08890 # 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 -2.768330 -1.093722 -0.001290 2 6 0 -1.550568 -1.398973 0.609040 3 6 0 -0.528041 -0.439331 0.655102 4 6 0 -0.732586 0.829410 0.076540 5 6 0 -1.959006 1.125950 -0.532747 6 6 0 -2.974973 0.168695 -0.569019 7 1 0 -3.557926 -1.843012 -0.041182 8 1 0 -1.390640 -2.385699 1.039305 9 1 0 -2.119463 2.102435 -0.988162 10 1 0 -3.924519 0.401347 -1.047389 11 8 0 1.674315 1.333335 -0.147880 12 16 0 2.062542 -0.290269 -0.012213 13 8 0 1.752001 -1.056162 -1.213435 14 6 0 0.360495 1.855329 0.106508 15 1 0 0.238978 2.633135 -0.675482 16 1 0 0.426204 2.342965 1.101504 17 6 0 0.798888 -0.749723 1.244926 18 1 0 0.985093 -0.171970 2.167926 19 1 0 0.910314 -1.813576 1.515327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395931 0.000000 3 C 2.424453 1.403066 0.000000 4 C 2.801562 2.432764 1.409353 0.000000 5 C 2.421652 2.801024 2.430792 1.401169 0.000000 6 C 1.399540 2.423702 2.802792 2.425199 1.396367 7 H 1.089261 2.156258 3.411061 3.890790 3.407774 8 H 2.156402 1.088271 2.163340 3.420070 3.889225 9 H 3.407399 3.890315 3.419578 2.162779 1.089345 10 H 2.160169 3.408893 3.891180 3.410996 2.157116 11 O 5.064503 4.293984 2.938962 2.469307 3.659529 12 S 4.897242 3.830110 2.679300 3.012358 4.295286 13 O 4.680182 3.787598 3.011728 3.375292 4.358500 14 C 4.300939 3.807254 2.521095 1.499411 2.514106 15 H 4.836103 4.594601 3.434940 2.182406 2.668916 16 H 4.819961 4.260545 2.975068 2.164300 3.137058 17 C 3.794263 2.519091 1.484916 2.490823 3.779451 18 H 4.432077 3.219509 2.156315 2.885668 4.200709 19 H 4.043605 2.655032 2.167349 3.428499 4.590035 6 7 8 9 10 6 C 0.000000 7 H 2.159956 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 4.811405 6.121839 4.963323 3.961103 5.746709 12 S 5.088933 5.831082 4.173845 4.915962 6.115131 13 O 4.925427 5.494419 4.088851 5.001572 5.863002 14 C 3.798213 5.390137 4.682191 2.722050 4.669785 15 H 4.051453 5.903788 5.548409 2.437550 4.738554 16 H 4.368765 5.890792 5.066069 3.302269 5.226511 17 C 4.286713 4.672385 2.740936 4.651694 5.374965 18 H 4.825872 5.320861 3.437803 4.977156 5.896714 19 H 4.834186 4.731676 2.418329 5.548167 5.903305 11 12 13 14 15 11 O 0.000000 12 S 1.674878 0.000000 13 O 2.617468 1.458068 0.000000 14 C 1.436424 2.741287 3.486449 0.000000 15 H 2.006997 3.508790 4.023623 1.109620 0.000000 16 H 2.034231 3.294221 4.320967 1.110011 1.810230 17 C 2.654320 1.840738 2.654406 2.876540 3.930037 18 H 2.846740 2.434727 3.578205 2.957957 4.063284 19 H 3.640468 2.445704 2.954363 3.968367 5.002357 16 17 18 19 16 H 0.000000 17 C 3.118362 0.000000 18 H 2.788281 1.104717 0.000000 19 H 4.205050 1.103320 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): 1.9335714 0.8048917 0.6714142 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0521415408 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.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) = -0.767850338328E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=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 -0.000255814 0.000113927 0.000335533 2 6 -0.000180777 0.000058549 0.000138527 3 6 -0.000070047 -0.000122563 -0.000154773 4 6 0.000028496 -0.000134436 -0.000249150 5 6 -0.000065503 -0.000123906 -0.000141185 6 6 -0.000149364 0.000062305 0.000170580 7 1 -0.000011580 0.000038074 0.000052709 8 1 -0.000018078 0.000013793 0.000020228 9 1 -0.000001298 -0.000019821 -0.000020073 10 1 -0.000010678 0.000011680 0.000026620 11 8 0.000053362 0.000096240 0.000620238 12 16 0.000287902 -0.000011682 0.000194264 13 8 0.000390820 0.000476184 -0.000180128 14 6 0.000058461 -0.000045852 -0.000396212 15 1 0.000046641 -0.000112990 -0.000003288 16 1 -0.000028946 -0.000014049 -0.000159259 17 6 -0.000054298 -0.000229814 -0.000198225 18 1 -0.000011809 -0.000044080 -0.000016950 19 1 -0.000007488 -0.000011557 -0.000039454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000620238 RMS 0.000172981 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 = 0.069110271 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 10.35464 # 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 -2.776522 -1.090250 0.009203 2 6 0 -1.556492 -1.397861 0.613568 3 6 0 -0.529400 -0.442409 0.650261 4 6 0 -0.731977 0.824947 0.068451 5 6 0 -1.960234 1.123040 -0.537005 6 6 0 -2.980540 0.170255 -0.563727 7 1 0 -3.569836 -1.835984 -0.022040 8 1 0 -1.398440 -2.383304 1.047499 9 1 0 -2.119017 2.098092 -0.996136 10 1 0 -3.931550 0.404901 -1.038198 11 8 0 1.679135 1.333998 -0.133822 12 16 0 2.066115 -0.290148 -0.009440 13 8 0 1.761031 -1.045494 -1.218769 14 6 0 0.359461 1.852970 0.093466 15 1 0 0.243834 2.617412 -0.702663 16 1 0 0.411724 2.357141 1.081213 17 6 0 0.797192 -0.757145 1.238654 18 1 0 0.981351 -0.185602 2.166148 19 1 0 0.907248 -1.822931 1.502324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395835 0.000000 3 C 2.424915 1.403265 0.000000 4 C 2.802080 2.432664 1.409160 0.000000 5 C 2.421430 2.800316 2.430539 1.401446 0.000000 6 C 1.399551 2.423412 2.803072 2.425759 1.396259 7 H 1.089240 2.156271 3.411494 3.891296 3.407614 8 H 2.156191 1.088289 2.163353 3.419880 3.888536 9 H 3.407132 3.889637 3.419306 2.162897 1.089376 10 H 2.160234 3.408692 3.891459 3.411507 2.157082 11 O 5.074477 4.300108 2.940754 2.472551 3.667706 12 S 4.908324 3.839069 2.682366 3.013108 4.299641 13 O 4.700990 3.806256 3.017128 3.372029 4.360637 14 C 4.301631 3.809106 2.523660 1.499565 2.512225 15 H 4.834879 4.593044 3.433773 2.181686 2.668052 16 H 4.816494 4.265279 2.984780 2.163644 3.125351 17 C 3.793935 2.518150 1.484962 2.492137 3.780405 18 H 4.426331 3.212588 2.155512 2.890853 4.203867 19 H 4.041831 2.653410 2.166981 3.428455 4.589124 6 7 8 9 10 6 C 0.000000 7 H 2.160021 0.000000 8 H 3.408776 2.481620 0.000000 9 H 2.155402 4.304730 4.977809 0.000000 10 H 1.088393 2.486962 4.305910 2.480714 0.000000 11 O 4.822001 6.132942 4.968432 3.969053 5.758550 12 S 5.097836 5.844118 4.183486 4.918596 6.124820 13 O 4.938586 5.520433 4.111929 4.998647 5.877221 14 C 3.797241 5.390835 4.684699 2.718486 4.668012 15 H 4.050243 5.902547 5.546826 2.436982 4.737258 16 H 4.358412 5.886619 5.074410 3.284377 5.212213 17 C 4.287180 4.671636 2.738929 4.653057 5.375445 18 H 4.824462 5.312742 3.427049 4.982728 5.895177 19 H 4.832831 4.729497 2.416005 5.547522 5.901818 11 12 13 14 15 11 O 0.000000 12 S 1.674238 0.000000 13 O 2.616448 1.458116 0.000000 14 C 1.436152 2.741571 3.476702 0.000000 15 H 2.007691 3.500739 3.998142 1.109758 0.000000 16 H 2.032108 3.306762 4.323017 1.110209 1.810564 17 C 2.652243 1.840106 2.655384 2.883707 3.932245 18 H 2.843580 2.433274 3.578405 2.972967 4.078099 19 H 3.638541 2.444959 2.955960 3.974569 5.001872 16 17 18 19 16 H 0.000000 17 C 3.141997 0.000000 18 H 2.822605 1.104907 0.000000 19 H 4.230352 1.103419 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): 1.9392702 0.8020909 0.6694517 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9578136287 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.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) = -0.768762333981E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-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 -0.000208781 0.000097246 0.000280527 2 6 -0.000147440 0.000053159 0.000113954 3 6 -0.000060376 -0.000105480 -0.000129274 4 6 0.000025728 -0.000108410 -0.000206100 5 6 -0.000060318 -0.000105150 -0.000110944 6 6 -0.000121541 0.000057131 0.000147425 7 1 -0.000006952 0.000033695 0.000043694 8 1 -0.000014377 0.000012385 0.000016421 9 1 -0.000001861 -0.000016967 -0.000015723 10 1 -0.000007836 0.000010366 0.000023097 11 8 -0.000000662 0.000093589 0.000543386 12 16 0.000237345 -0.000014317 0.000161133 13 8 0.000329806 0.000412008 -0.000141851 14 6 0.000071226 -0.000033397 -0.000353683 15 1 0.000048222 -0.000116578 0.000013182 16 1 -0.000020934 -0.000023410 -0.000163488 17 6 -0.000044823 -0.000198553 -0.000169675 18 1 -0.000010134 -0.000039958 -0.000016876 19 1 -0.000006293 -0.000007357 -0.000035207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543386 RMS 0.000148749 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 = 0.086695391 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 10.62037 # 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 -2.784366 -1.086818 0.019401 2 6 0 -1.562165 -1.396745 0.617925 3 6 0 -0.530691 -0.445411 0.645524 4 6 0 -0.731395 0.820577 0.060583 5 6 0 -1.961550 1.120277 -0.540882 6 6 0 -2.985975 0.171881 -0.558370 7 1 0 -3.581165 -1.829096 -0.003563 8 1 0 -1.405860 -2.380946 1.055339 9 1 0 -2.118808 2.093979 -1.003464 10 1 0 -3.938424 0.408518 -1.028944 11 8 0 1.683622 1.334560 -0.119495 12 16 0 2.069586 -0.290060 -0.006661 13 8 0 1.769835 -1.034802 -1.223947 14 6 0 0.358555 1.850539 0.079794 15 1 0 0.249230 2.600501 -0.731061 16 1 0 0.397358 2.372189 1.059272 17 6 0 0.795561 -0.764616 1.232403 18 1 0 0.977742 -0.199461 2.164414 19 1 0 0.904212 -1.832331 1.489174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395730 0.000000 3 C 2.425383 1.403473 0.000000 4 C 2.802595 2.432555 1.408958 0.000000 5 C 2.421200 2.799597 2.430287 1.401735 0.000000 6 C 1.399567 2.423117 2.803361 2.426322 1.396140 7 H 1.089217 2.156279 3.411934 3.891795 3.407443 8 H 2.155972 1.088308 2.163369 3.419677 3.887837 9 H 3.406858 3.888946 3.419032 2.163022 1.089407 10 H 2.160302 3.408484 3.891746 3.412023 2.157044 11 O 5.083826 4.305688 2.942233 2.475665 3.675699 12 S 4.918979 3.847658 2.685315 3.013890 4.304010 13 O 4.721161 3.824358 3.022370 3.368768 4.362817 14 C 4.302286 3.810985 2.526301 1.499728 2.510260 15 H 4.833447 4.591175 3.432323 2.180930 2.667354 16 H 4.813463 4.270759 2.995218 2.163091 3.113234 17 C 3.793556 2.517150 1.485013 2.493510 3.781405 18 H 4.420627 3.205658 2.154736 2.896158 4.207110 19 H 4.040004 2.651759 2.166619 3.428411 4.588204 6 7 8 9 10 6 C 0.000000 7 H 2.160086 0.000000 8 H 3.408482 2.481485 0.000000 9 H 2.155121 4.304510 4.977139 0.000000 10 H 1.088392 2.487159 4.305721 2.480409 0.000000 11 O 4.832140 6.143301 4.972939 3.977008 5.769927 12 S 5.106513 5.856588 4.192656 4.921372 6.134269 13 O 4.951445 5.545578 4.134281 4.995941 5.891131 14 C 3.796186 5.391480 4.687250 2.714781 4.666128 15 H 4.049020 5.901060 5.544849 2.436877 4.736029 16 H 4.347995 5.882947 5.083690 3.265482 5.197659 17 C 4.287646 4.670810 2.736810 4.654483 5.375923 18 H 4.823121 5.304665 3.416209 4.988380 5.893714 19 H 4.831445 4.727249 2.413633 5.546873 5.900292 11 12 13 14 15 11 O 0.000000 12 S 1.673646 0.000000 13 O 2.615554 1.458176 0.000000 14 C 1.435881 2.741764 3.466503 0.000000 15 H 2.008507 3.491961 3.971221 1.109901 0.000000 16 H 2.029937 3.319658 4.324855 1.110406 1.810900 17 C 2.650061 1.839462 2.656288 2.891111 3.934168 18 H 2.840375 2.431851 3.578575 2.988567 4.093201 19 H 3.636550 2.444221 2.957428 3.980908 5.000844 16 17 18 19 16 H 0.000000 17 C 3.166716 0.000000 18 H 2.858596 1.105095 0.000000 19 H 4.256725 1.103517 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): 1.9449092 0.7994119 0.6675544 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8681699067 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.chk" B after Tr= -0.000441 -0.000199 -0.000398 Rot= 1.000000 0.000247 -0.000065 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769542272130E-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 -0.000167957 0.000081474 0.000232297 2 6 -0.000118366 0.000047449 0.000091874 3 6 -0.000051132 -0.000090029 -0.000107290 4 6 0.000024076 -0.000084229 -0.000169199 5 6 -0.000054741 -0.000088433 -0.000084955 6 6 -0.000097762 0.000052124 0.000127007 7 1 -0.000003330 0.000029359 0.000035831 8 1 -0.000011183 0.000010888 0.000013069 9 1 -0.000002255 -0.000014295 -0.000012019 10 1 -0.000005379 0.000009144 0.000020090 11 8 -0.000049295 0.000093882 0.000475000 12 16 0.000193468 -0.000016899 0.000132589 13 8 0.000273120 0.000355887 -0.000109255 14 6 0.000084277 -0.000021195 -0.000314932 15 1 0.000050192 -0.000121790 0.000031024 16 1 -0.000013170 -0.000034036 -0.000169774 17 6 -0.000036635 -0.000169726 -0.000143510 18 1 -0.000008713 -0.000035933 -0.000016726 19 1 -0.000005215 -0.000003644 -0.000031120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475000 RMS 0.000128136 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 = 0.110247563 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 10.88610 # 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 -2.791823 -1.083463 0.029253 2 6 0 -1.567546 -1.395645 0.622069 3 6 0 -0.531898 -0.448323 0.640900 4 6 0 -0.730830 0.816316 0.052947 5 6 0 -1.962950 1.117679 -0.544344 6 6 0 -2.991261 0.173565 -0.552941 7 1 0 -3.591860 -1.822419 0.014152 8 1 0 -1.412844 -2.378662 1.062752 9 1 0 -2.118848 2.090128 -1.010082 10 1 0 -3.945136 0.412190 -1.019604 11 8 0 1.687780 1.335026 -0.104872 12 16 0 2.072941 -0.290018 -0.003871 13 8 0 1.778288 -1.024064 -1.228964 14 6 0 0.357813 1.848018 0.065439 15 1 0 0.255244 2.582252 -0.760750 16 1 0 0.383149 2.388158 1.035512 17 6 0 0.794002 -0.772095 1.226218 18 1 0 0.974265 -0.213451 2.162736 19 1 0 0.901215 -1.841714 1.475985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395616 0.000000 3 C 2.425856 1.403688 0.000000 4 C 2.803108 2.432440 1.408749 0.000000 5 C 2.420965 2.798868 2.430037 1.402033 0.000000 6 C 1.399587 2.422815 2.803653 2.426887 1.396012 7 H 1.089193 2.156281 3.412377 3.892290 3.407263 8 H 2.155748 1.088328 2.163385 3.419465 3.887130 9 H 3.406581 3.888247 3.418755 2.163151 1.089437 10 H 2.160372 3.408268 3.892036 3.412543 2.156999 11 O 5.092536 4.310702 2.943379 2.478636 3.683504 12 S 4.929157 3.855821 2.688118 3.014687 4.308380 13 O 4.740523 3.841745 3.027346 3.365408 4.364932 14 C 4.302918 3.812898 2.529017 1.499903 2.508221 15 H 4.831790 4.588945 3.430540 2.180132 2.666870 16 H 4.810942 4.277068 3.006436 2.162654 3.100685 17 C 3.793128 2.516092 1.485071 2.494940 3.782449 18 H 4.414985 3.198756 2.153992 2.901548 4.210395 19 H 4.038132 2.650081 2.166268 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 4.976462 0.000000 10 H 1.088390 2.487355 4.305528 2.480100 0.000000 11 O 4.841816 6.152903 4.976816 3.984972 5.780839 12 S 5.114932 5.868437 4.201288 4.924292 6.143456 13 O 4.963862 5.569668 4.155746 4.993373 5.904595 14 C 3.795061 5.392092 4.689850 2.710943 4.664149 15 H 4.047809 5.899306 5.542414 2.437348 4.734910 16 H 4.337540 5.879867 5.094008 3.245500 5.182857 17 C 4.288111 4.669911 2.734584 4.655969 5.376399 18 H 4.821834 5.296668 3.405348 4.994057 5.892302 19 H 4.830038 4.724939 2.411212 5.546233 5.898743 11 12 13 14 15 11 O 0.000000 12 S 1.673116 0.000000 13 O 2.614781 1.458251 0.000000 14 C 1.435611 2.741836 3.455732 0.000000 15 H 2.009454 3.482358 3.942639 1.110049 0.000000 16 H 2.027714 3.332918 4.326375 1.110601 1.811240 17 C 2.647753 1.838805 2.657108 2.898734 3.935727 18 H 2.837064 2.430461 3.578712 3.004717 4.108494 19 H 3.634484 2.443498 2.958811 3.987362 4.999174 16 17 18 19 16 H 0.000000 17 C 3.192549 0.000000 18 H 2.896277 1.105280 0.000000 19 H 4.284184 1.103614 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): 1.9504823 0.7968706 0.6657349 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7842449656 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.chk" B after Tr= -0.000420 -0.000204 -0.000435 Rot= 1.000000 0.000256 -0.000065 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770207779629E-01 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.63D-03 Max=6.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.36D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.34D-06 Max=7.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.02D-08 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.10D-08 Max=2.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000133707 0.000067329 0.000191386 2 6 -0.000094088 0.000041881 0.000073165 3 6 -0.000042637 -0.000076401 -0.000088642 4 6 0.000023454 -0.000062204 -0.000138309 5 6 -0.000048785 -0.000073966 -0.000063562 6 6 -0.000077859 0.000047381 0.000109059 7 1 -0.000000695 0.000025248 0.000029197 8 1 -0.000008564 0.000009419 0.000010278 9 1 -0.000002449 -0.000011892 -0.000009001 10 1 -0.000003312 0.000008020 0.000017504 11 8 -0.000093159 0.000096730 0.000414725 12 16 0.000156395 -0.000019039 0.000108222 13 8 0.000222995 0.000308220 -0.000082254 14 6 0.000097149 -0.000009510 -0.000279867 15 1 0.000052397 -0.000128334 0.000050223 16 1 -0.000005616 -0.000045997 -0.000177790 17 6 -0.000029743 -0.000144196 -0.000120457 18 1 -0.000007509 -0.000032165 -0.000016485 19 1 -0.000004268 -0.000000523 -0.000027394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414725 RMS 0.000111469 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 = 0.140705116 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 11.15182 # 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 -2.798870 -1.080212 0.038725 2 6 0 -1.572613 -1.394574 0.625988 3 6 0 -0.533009 -0.451138 0.636402 4 6 0 -0.730270 0.812177 0.045558 5 6 0 -1.964417 1.115258 -0.547380 6 6 0 -2.996376 0.175295 -0.547452 7 1 0 -3.601892 -1.816001 0.031043 8 1 0 -1.419368 -2.376474 1.069715 9 1 0 -2.119120 2.086562 -1.015966 10 1 0 -3.951660 0.415901 -1.010194 11 8 0 1.691596 1.335401 -0.089950 12 16 0 2.076170 -0.290026 -0.001072 13 8 0 1.786299 -1.013257 -1.233823 14 6 0 0.357273 1.845379 0.050391 15 1 0 0.261942 2.562556 -0.791699 16 1 0 0.369167 2.405015 1.009831 17 6 0 0.792522 -0.779546 1.220136 18 1 0 0.970925 -0.227492 2.161125 19 1 0 0.898270 -1.851032 1.462845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395495 0.000000 3 C 2.426330 1.403908 0.000000 4 C 2.803620 2.432322 1.408536 0.000000 5 C 2.420727 2.798135 2.429787 1.402339 0.000000 6 C 1.399611 2.422509 2.803945 2.427451 1.395876 7 H 1.089169 2.156278 3.412822 3.892781 3.407078 8 H 2.155518 1.088350 2.163403 3.419246 3.886421 9 H 3.406302 3.887543 3.418478 2.163284 1.089466 10 H 2.160443 3.408046 3.892327 3.413063 2.156950 11 O 5.100591 4.315135 2.944177 2.481444 3.691089 12 S 4.938825 3.863528 2.690752 3.015482 4.312728 13 O 4.758953 3.858314 3.031981 3.361866 4.366881 14 C 4.303540 3.814848 2.531798 1.500093 2.506123 15 H 4.829899 4.586317 3.428377 2.179291 2.666653 16 H 4.808982 4.284241 3.018439 2.162340 3.087716 17 C 3.792654 2.514982 1.485136 2.496419 3.783531 18 H 4.409429 3.191914 2.153280 2.906991 4.213694 19 H 4.036226 2.648385 2.165934 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 4.304049 4.975782 0.000000 10 H 1.088388 2.487548 4.305332 2.479787 0.000000 11 O 4.851004 6.161736 4.980053 3.992907 5.791258 12 S 5.123064 5.879628 4.209351 4.927336 6.152349 13 O 4.975715 5.592574 4.176236 4.990855 5.917489 14 C 3.793885 5.392686 4.692496 2.706993 4.662098 15 H 4.046641 5.897277 5.539465 2.438509 4.733953 16 H 4.327085 5.877440 5.105397 3.224413 5.167845 17 C 4.288571 4.668946 2.732263 4.657509 5.376870 18 H 4.820592 5.288787 3.394525 4.999714 5.890931 19 H 4.828619 4.722578 2.408751 5.545610 5.897179 11 12 13 14 15 11 O 0.000000 12 S 1.672665 0.000000 13 O 2.614117 1.458342 0.000000 14 C 1.435337 2.741754 3.444288 0.000000 15 H 2.010540 3.471849 3.912233 1.110201 0.000000 16 H 2.025441 3.346495 4.327450 1.110791 1.811581 17 C 2.645309 1.838132 2.657843 2.906540 3.936831 18 H 2.833609 2.429110 3.578817 3.021351 4.123856 19 H 3.632340 2.442794 2.960149 3.993890 4.996762 16 17 18 19 16 H 0.000000 17 C 3.219454 0.000000 18 H 2.935589 1.105464 0.000000 19 H 4.312667 1.103708 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): 1.9559829 0.7944782 0.6640049 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7069175598 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.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) = -0.770777120879E-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=1.01D-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 -0.000106194 0.000055452 0.000157961 2 6 -0.000074672 0.000036850 0.000058271 3 6 -0.000035225 -0.000064906 -0.000073248 4 6 0.000023660 -0.000042555 -0.000113339 5 6 -0.000042632 -0.000061825 -0.000046737 6 6 -0.000061777 0.000042976 0.000093632 7 1 0.000001042 0.000021539 0.000023811 8 1 -0.000006528 0.000008086 0.000008077 9 1 -0.000002450 -0.000009830 -0.000006657 10 1 -0.000001647 0.000007011 0.000015297 11 8 -0.000132252 0.000101493 0.000362266 12 16 0.000126293 -0.000020336 0.000088044 13 8 0.000181056 0.000268984 -0.000060796 14 6 0.000109184 0.000001269 -0.000248715 15 1 0.000054595 -0.000135629 0.000070377 16 1 0.000001698 -0.000059078 -0.000186893 17 6 -0.000024152 -0.000122656 -0.000101021 18 1 -0.000006534 -0.000028818 -0.000016205 19 1 -0.000003464 0.000001971 -0.000024124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362266 RMS 0.000098909 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000118 at pt 19 Maximum DWI gradient std dev = 0.177842987 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 11.41754 # 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 -2.805505 -1.077074 0.047809 2 6 0 -1.577370 -1.393539 0.629690 3 6 0 -0.534024 -0.453855 0.632046 4 6 0 -0.729709 0.808162 0.038428 5 6 0 -1.965926 1.113016 -0.550003 6 6 0 -3.001302 0.177063 -0.541927 7 1 0 -3.611274 -1.809857 0.047097 8 1 0 -1.425447 -2.374388 1.076243 9 1 0 -2.119587 2.083284 -1.021138 10 1 0 -3.957973 0.419638 -1.000755 11 8 0 1.695048 1.335693 -0.074767 12 16 0 2.079269 -0.290085 0.001734 13 8 0 1.793825 -1.002362 -1.238533 14 6 0 0.356964 1.842583 0.034689 15 1 0 0.269361 2.541355 -0.823758 16 1 0 0.355497 2.422632 0.982214 17 6 0 0.791126 -0.786948 1.214179 18 1 0 0.967722 -0.241534 2.159585 19 1 0 0.895387 -1.860252 1.449805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395368 0.000000 3 C 2.426801 1.404131 0.000000 4 C 2.804128 2.432202 1.408319 0.000000 5 C 2.420490 2.797404 2.429541 1.402647 0.000000 6 C 1.399638 2.422201 2.804235 2.428009 1.395735 7 H 1.089144 2.156270 3.413265 3.893266 3.406889 8 H 2.155286 1.088372 2.163421 3.419025 3.885715 9 H 3.406023 3.886840 3.418201 2.163417 1.089495 10 H 2.160513 3.407819 3.892616 3.413581 2.156896 11 O 5.107979 4.318991 2.944627 2.484059 3.698400 12 S 4.947979 3.870782 2.693216 3.016265 4.317026 13 O 4.776410 3.874045 3.036248 3.358102 4.368595 14 C 4.304159 3.816826 2.534625 1.500300 2.503987 15 H 4.827780 4.583264 3.425795 2.178408 2.666758 16 H 4.807597 4.292249 3.031178 2.162156 3.074375 17 C 3.792143 2.513832 1.485210 2.497940 3.784645 18 H 4.403972 3.185151 2.152602 2.912464 4.216986 19 H 4.034299 2.646684 2.165618 3.428318 4.585485 6 7 8 9 10 6 C 0.000000 7 H 2.160294 0.000000 8 H 3.407593 2.481064 0.000000 9 H 2.154238 4.303813 4.975105 0.000000 10 H 1.088387 2.487739 4.305135 2.479474 0.000000 11 O 4.859667 6.169797 4.982671 4.000743 5.801142 12 S 5.130887 5.890166 4.216862 4.930471 6.160924 13 O 4.986937 5.614267 4.195754 4.988313 5.929739 14 C 3.792676 5.393273 4.695175 2.702963 4.659999 15 H 4.045558 5.894978 5.535964 2.440463 4.733218 16 H 4.316675 5.875685 5.117812 3.202283 5.152685 17 C 4.289024 4.667928 2.729869 4.659090 5.377334 18 H 4.819392 5.281047 3.383778 5.005323 5.889598 19 H 4.827198 4.720183 2.406274 5.545007 5.895613 11 12 13 14 15 11 O 0.000000 12 S 1.672313 0.000000 13 O 2.613544 1.458452 0.000000 14 C 1.435056 2.741477 3.432110 0.000000 15 H 2.011763 3.460384 3.879943 1.110354 0.000000 16 H 2.023126 3.360292 4.327943 1.110974 1.811918 17 C 2.642737 1.837446 2.658496 2.914469 3.937388 18 H 2.830013 2.427800 3.578898 3.038381 4.139144 19 H 3.630130 2.442112 2.961474 4.000431 4.993510 16 17 18 19 16 H 0.000000 17 C 3.247304 0.000000 18 H 2.976374 1.105647 0.000000 19 H 4.342029 1.103799 1.768973 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9614079 0.7922377 0.6623719 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6367035697 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.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) = -0.771268628428E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.66D-03 Max=6.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.50D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.25D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.24D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.56D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=3.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.93D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.05D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.97D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085038 0.000046014 0.000131926 2 6 -0.000060054 0.000032541 0.000047025 3 6 -0.000029015 -0.000055480 -0.000061072 4 6 0.000024538 -0.000025706 -0.000093970 5 6 -0.000036884 -0.000052007 -0.000034090 6 6 -0.000049316 0.000039269 0.000080871 7 1 0.000002040 0.000018379 0.000019626 8 1 -0.000005034 0.000006959 0.000006431 9 1 -0.000002311 -0.000008139 -0.000004909 10 1 -0.000000398 0.000006152 0.000013468 11 8 -0.000166193 0.000107267 0.000317382 12 16 0.000102954 -0.000020821 0.000072016 13 8 0.000148211 0.000237999 -0.000044244 14 6 0.000119717 0.000010778 -0.000222063 15 1 0.000056503 -0.000142849 0.000090636 16 1 0.000008676 -0.000072770 -0.000196125 17 6 -0.000019808 -0.000105450 -0.000085522 18 1 -0.000005771 -0.000026008 -0.000015940 19 1 -0.000002819 0.000003871 -0.000021447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317382 RMS 0.000090282 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 = 0.219617832 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 11.68327 # 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 -2.811759 -1.074040 0.056523 2 6 0 -1.581845 -1.392538 0.633201 3 6 0 -0.534951 -0.456484 0.627836 4 6 0 -0.729147 0.804267 0.031558 5 6 0 -1.967454 1.110951 -0.552242 6 6 0 -3.006033 0.178870 -0.536387 7 1 0 -3.620058 -1.803970 0.062357 8 1 0 -1.431132 -2.372398 1.082383 9 1 0 -2.120201 2.080288 -1.025649 10 1 0 -3.964059 0.423400 -0.991330 11 8 0 1.698100 1.335914 -0.059393 12 16 0 2.082248 -0.290181 0.004550 13 8 0 1.800898 -0.991372 -1.243098 14 6 0 0.356904 1.839588 0.018409 15 1 0 0.277506 2.518657 -0.856680 16 1 0 0.342232 2.440803 0.952737 17 6 0 0.789809 -0.794295 1.208346 18 1 0 0.964649 -0.255565 2.158113 19 1 0 0.892575 -1.869369 1.436868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395237 0.000000 3 C 2.427267 1.404354 0.000000 4 C 2.804626 2.432081 1.408102 0.000000 5 C 2.420254 2.796681 2.429300 1.402954 0.000000 6 C 1.399667 2.421894 2.804521 2.428558 1.395591 7 H 1.089119 2.156259 3.413703 3.893741 3.406699 8 H 2.155053 1.088396 2.163442 3.418803 3.885018 9 H 3.405749 3.886145 3.417929 2.163549 1.089522 10 H 2.160583 3.407591 3.892900 3.414090 2.156839 11 O 5.114698 4.322288 2.944740 2.486453 3.705374 12 S 4.956655 3.877623 2.695528 3.017033 4.321258 13 O 4.792959 3.889008 3.040180 3.354131 4.370071 14 C 4.304776 3.818815 2.537469 1.500523 2.501838 15 H 4.825450 4.579779 3.422768 2.177487 2.667239 16 H 4.806763 4.301008 3.044549 2.162099 3.060737 17 C 3.791602 2.512654 1.485294 2.499492 3.785781 18 H 4.398618 3.178474 2.151957 2.917950 4.220263 19 H 4.032368 2.644996 2.165320 3.428296 4.584609 6 7 8 9 10 6 C 0.000000 7 H 2.160365 0.000000 8 H 3.407301 2.480920 0.000000 9 H 2.153941 4.303578 4.974437 0.000000 10 H 1.088385 2.487925 4.304938 2.479166 0.000000 11 O 4.867766 6.177095 4.984709 4.008387 5.810441 12 S 5.138407 5.900101 4.223883 4.933661 6.169181 13 O 4.997549 5.634829 4.214394 4.985719 5.941355 14 C 3.791454 5.393855 4.697865 2.698897 4.657883 15 H 4.044604 5.892431 5.531892 2.443300 4.732769 16 H 4.306357 5.874574 5.131133 3.179238 5.137455 17 C 4.289471 4.666869 2.727426 4.660700 5.377789 18 H 4.818235 5.273452 3.373120 5.010873 5.888306 19 H 4.825782 4.717777 2.403812 5.544421 5.894051 11 12 13 14 15 11 O 0.000000 12 S 1.672078 0.000000 13 O 2.613041 1.458578 0.000000 14 C 1.434764 2.740970 3.419189 0.000000 15 H 2.013116 3.447954 3.845822 1.110505 0.000000 16 H 2.020783 3.374165 4.327727 1.111145 1.812247 17 C 2.640066 1.836751 2.659083 2.922447 3.937315 18 H 2.826321 2.426532 3.578961 3.055708 4.154210 19 H 3.627879 2.441452 2.962794 4.006910 4.989334 16 17 18 19 16 H 0.000000 17 C 3.275900 0.000000 18 H 3.018400 1.105828 0.000000 19 H 4.372052 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): 1.9667628 0.7901414 0.6608350 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5735899432 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.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) = -0.771700021550E-01 A.U. after 15 cycles NFock= 14 Conv=0.70D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.67D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.47D-04 Max=7.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=7.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.88D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.03D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069701 0.000039113 0.000112584 2 6 -0.000049521 0.000029113 0.000038973 3 6 -0.000024117 -0.000048291 -0.000051918 4 6 0.000025653 -0.000011729 -0.000079906 5 6 -0.000031811 -0.000044254 -0.000024826 6 6 -0.000040300 0.000036303 0.000071039 7 1 0.000002495 0.000015842 0.000016530 8 1 -0.000004001 0.000006058 0.000005256 9 1 -0.000002101 -0.000006809 -0.000003643 10 1 0.000000459 0.000005474 0.000012038 11 8 -0.000194453 0.000113048 0.000279872 12 16 0.000085848 -0.000020620 0.000060136 13 8 0.000124468 0.000214747 -0.000031832 14 6 0.000128188 0.000018628 -0.000200629 15 1 0.000057858 -0.000149137 0.000109936 16 1 0.000015175 -0.000086361 -0.000204474 17 6 -0.000016586 -0.000092582 -0.000073940 18 1 -0.000005218 -0.000023825 -0.000015778 19 1 -0.000002336 0.000005284 -0.000019420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279872 RMS 0.000085000 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 = 0.262109249 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 11.94899 # 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 -2.817682 -1.071082 0.064906 2 6 0 -1.586083 -1.391564 0.636549 3 6 0 -0.535810 -0.459041 0.623760 4 6 0 -0.728592 0.800481 0.024939 5 6 0 -1.968990 1.109062 -0.554130 6 6 0 -3.010586 0.180728 -0.530839 7 1 0 -3.628330 -1.798291 0.076908 8 1 0 -1.436493 -2.370495 1.088183 9 1 0 -2.120924 2.077565 -1.029560 10 1 0 -3.969929 0.427204 -0.981935 11 8 0 1.700716 1.336074 -0.043930 12 16 0 2.085125 -0.290298 0.007380 13 8 0 1.807622 -0.980291 -1.247519 14 6 0 0.357097 1.836348 0.001652 15 1 0 0.286348 2.494525 -0.890168 16 1 0 0.329459 2.459274 0.921540 17 6 0 0.788563 -0.801598 1.202613 18 1 0 0.961683 -0.269610 2.156695 19 1 0 0.889835 -1.878395 1.423988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395106 0.000000 3 C 2.427725 1.404577 0.000000 4 C 2.805110 2.431958 1.407888 0.000000 5 C 2.420023 2.795973 2.429069 1.403257 0.000000 6 C 1.399697 2.421592 2.804803 2.429090 1.395446 7 H 1.089095 2.156246 3.414134 3.894200 3.406511 8 H 2.154821 1.088419 2.163463 3.418582 3.884335 9 H 3.405481 3.885464 3.417663 2.163677 1.089548 10 H 2.160651 3.407364 3.893181 3.414586 2.156781 11 O 5.120758 4.325056 2.944537 2.488602 3.711951 12 S 4.964922 3.884123 2.697722 3.017799 4.325431 13 O 4.808756 3.903343 3.043856 3.350027 4.371382 14 C 4.305389 3.820793 2.540298 1.500761 2.499704 15 H 4.822937 4.575866 3.419280 2.176536 2.668141 16 H 4.806425 4.310391 3.058419 2.162165 3.046890 17 C 3.791042 2.511461 1.485389 2.501066 3.786933 18 H 4.393352 3.171867 2.151339 2.923442 4.223524 19 H 4.030451 2.643337 2.165039 3.428268 4.583746 6 7 8 9 10 6 C 0.000000 7 H 2.160435 0.000000 8 H 3.407013 2.480774 0.000000 9 H 2.153651 4.303348 4.973783 0.000000 10 H 1.088383 2.488106 4.304742 2.478866 0.000000 11 O 4.875271 6.183654 4.986222 4.015744 5.819116 12 S 5.145660 5.909521 4.230502 4.936888 6.177154 13 O 5.007666 5.654450 4.232311 4.983117 5.952451 14 C 3.790239 5.394432 4.700536 2.694841 4.655779 15 H 4.043828 5.889670 5.527248 2.447088 4.732666 16 H 4.296170 5.874040 5.145194 3.155450 5.122232 17 C 4.289913 4.665785 2.724960 4.662326 5.378239 18 H 4.817112 5.265985 3.362541 5.016365 5.887049 19 H 4.824377 4.715384 2.401401 5.543842 5.892500 11 12 13 14 15 11 O 0.000000 12 S 1.671972 0.000000 13 O 2.612585 1.458721 0.000000 14 C 1.434456 2.740208 3.405570 0.000000 15 H 2.014588 3.434594 3.810029 1.110651 0.000000 16 H 2.018429 3.387949 4.326706 1.111303 1.812564 17 C 2.637334 1.836051 2.659616 2.930397 3.936544 18 H 2.822613 2.425306 3.579015 3.073239 4.168921 19 H 3.625620 2.440809 2.964097 4.013249 4.984170 16 17 18 19 16 H 0.000000 17 C 3.305005 0.000000 18 H 3.061392 1.106008 0.000000 19 H 4.402482 1.103973 1.769240 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9720637 0.7881716 0.6593846 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5170105254 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.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) = -0.772087754010E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=6.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=7.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.14D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.82D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.01D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-09 Max=5.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059212 0.000034440 0.000099110 2 6 -0.000042471 0.000026513 0.000033412 3 6 -0.000020433 -0.000043116 -0.000045541 4 6 0.000026752 -0.000000685 -0.000070530 5 6 -0.000027789 -0.000038291 -0.000018095 6 6 -0.000034316 0.000034331 0.000064173 7 1 0.000002590 0.000013915 0.000014365 8 1 -0.000003337 0.000005364 0.000004446 9 1 -0.000001882 -0.000005787 -0.000002739 10 1 0.000000990 0.000004991 0.000011024 11 8 -0.000216796 0.000118006 0.000249454 12 16 0.000074180 -0.000019886 0.000052318 13 8 0.000109026 0.000198450 -0.000022781 14 6 0.000134322 0.000024506 -0.000184936 15 1 0.000058504 -0.000153864 0.000127305 16 1 0.000021056 -0.000099152 -0.000211168 17 6 -0.000014315 -0.000083776 -0.000065979 18 1 -0.000004864 -0.000022303 -0.000015803 19 1 -0.000002006 0.000006344 -0.000018036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249454 RMS 0.000082205 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 = 0.300671670 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 12.21472 # 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 -2.556647 -1.162942 -0.211482 2 6 0 -1.470067 -1.393668 0.560483 3 6 0 -0.531288 -0.326038 0.904021 4 6 0 -0.805964 1.011822 0.374694 5 6 0 -1.980063 1.183222 -0.479153 6 6 0 -2.820326 0.158502 -0.748005 7 1 0 -3.260953 -1.957597 -0.457884 8 1 0 -1.256440 -2.385546 0.957900 9 1 0 -2.154112 2.181306 -0.882365 10 1 0 -3.703045 0.286536 -1.370838 11 8 0 1.741641 1.136391 -0.436761 12 16 0 2.028614 -0.271027 -0.276210 13 8 0 1.777369 -1.375414 -1.139794 14 6 0 0.070845 2.040125 0.556327 15 1 0 -0.006794 2.972526 0.010873 16 1 0 0.847664 2.051234 1.313034 17 6 0 0.625294 -0.610824 1.579993 18 1 0 1.205105 0.141042 2.102422 19 1 0 0.860327 -1.616523 1.904188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352708 0.000000 3 C 2.459031 1.462587 0.000000 4 C 2.852734 2.502385 1.464753 0.000000 5 C 2.430757 2.825120 2.507985 1.461828 0.000000 6 C 1.450378 2.438150 2.864205 2.458916 1.352175 7 H 1.090064 2.135968 3.459457 3.941777 3.392031 8 H 2.133718 1.089678 2.184107 3.476372 3.914698 9 H 3.434547 3.915376 3.480159 2.182979 1.090433 10 H 2.181587 3.396951 3.950984 3.459191 2.137245 11 O 4.879853 4.208416 3.017052 2.676615 3.722240 12 S 4.671651 3.768441 2.819410 3.178712 4.269136 13 O 4.437409 3.665667 3.257033 3.829645 4.593621 14 C 4.213417 3.763691 2.466208 1.363522 2.452086 15 H 4.863464 4.637552 3.457359 2.148348 2.708417 16 H 4.923860 4.219664 2.778528 2.166874 3.458528 17 C 3.693096 2.458208 1.369570 2.476736 3.774463 18 H 4.604922 3.448110 2.160877 2.790645 4.230363 19 H 4.044441 2.699248 2.145291 3.467574 4.646149 6 7 8 9 10 6 C 0.000000 7 H 2.180870 0.000000 8 H 3.439191 2.491116 0.000000 9 H 2.133924 4.305322 5.004850 0.000000 10 H 1.087890 2.462735 4.306846 2.495587 0.000000 11 O 4.675969 5.882105 4.830901 4.057992 5.589218 12 S 4.890737 5.554912 4.097048 4.886365 5.861826 13 O 4.862633 5.117482 3.824223 5.307831 5.731526 14 C 3.687908 5.302008 4.637835 2.653338 4.585989 15 H 4.050999 5.925824 5.582778 2.456599 4.773462 16 H 4.613510 6.007296 4.923249 3.721203 5.570124 17 C 4.228917 4.590170 2.660368 4.645890 5.314807 18 H 4.932478 5.559238 3.708474 4.935177 6.014536 19 H 4.871555 4.762422 2.442858 5.592426 5.930581 11 12 13 14 15 11 O 0.000000 12 S 1.445322 0.000000 13 O 2.608582 1.424280 0.000000 14 C 2.143483 3.141242 4.177913 0.000000 15 H 2.574645 3.840044 4.838580 1.083014 0.000000 16 H 2.167468 3.051759 4.315395 1.084516 1.809558 17 C 2.892454 2.351651 3.051085 2.895313 3.962584 18 H 2.779576 2.550659 3.624788 2.698791 3.722980 19 H 3.719582 2.815917 3.188248 3.976315 5.039435 16 17 18 19 16 H 0.000000 17 C 2.684636 0.000000 18 H 2.097554 1.083705 0.000000 19 H 3.715113 1.082485 1.802000 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6487277 0.8073702 0.6867520 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6964680282 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.chk" B after Tr= 0.012930 0.005899 0.008279 Rot= 0.999984 -0.005552 -0.000730 0.000335 Ang= -0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.553549735548E-02 A.U. after 18 cycles NFock= 17 Conv=0.81D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=3.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.52D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.12D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.04D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.00D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.33D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.47D-08 Max=1.99D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.80D-09 Max=4.33D-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 -0.000049702 -0.000013829 -0.000111087 2 6 0.000061456 -0.000031898 0.000014619 3 6 -0.000350917 0.000119921 0.000081508 4 6 -0.000462340 -0.000009919 0.000171207 5 6 -0.000115385 0.000090044 0.000046421 6 6 -0.000065935 -0.000145340 -0.000078998 7 1 0.000004616 -0.000004975 -0.000012776 8 1 0.000002094 -0.000008337 -0.000010176 9 1 -0.000019996 -0.000000662 -0.000010432 10 1 0.000004567 -0.000016363 -0.000018270 11 8 0.001659104 -0.000083291 -0.000837515 12 16 0.001140377 -0.000567968 -0.001535086 13 8 0.000205341 -0.000367524 -0.000121283 14 6 -0.000877354 0.000840413 0.000971381 15 1 -0.000208945 0.000092594 0.000213780 16 1 -0.000147391 0.000059971 -0.000108987 17 6 -0.000618365 0.000088535 0.001213834 18 1 -0.000072162 -0.000053428 -0.000003842 19 1 -0.000089061 0.000012057 0.000135704 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659104 RMS 0.000469220 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 = 0.000002867 at pt 18 Maximum DWI gradient std dev = 0.072144607 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 0.26569 # 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 -2.556300 -1.164182 -0.212149 2 6 0 -1.470722 -1.394435 0.559754 3 6 0 -0.532301 -0.325728 0.907198 4 6 0 -0.808581 1.015333 0.377299 5 6 0 -1.983102 1.183563 -0.479305 6 6 0 -2.820760 0.158245 -0.749164 7 1 0 -3.260284 -1.958663 -0.459825 8 1 0 -1.256181 -2.386370 0.956705 9 1 0 -2.157381 2.181447 -0.883031 10 1 0 -3.702771 0.284330 -1.373509 11 8 0 1.757720 1.132542 -0.444104 12 16 0 2.033742 -0.272254 -0.283478 13 8 0 1.779310 -1.378801 -1.140986 14 6 0 0.055035 2.048573 0.567930 15 1 0 -0.031678 2.986497 0.033824 16 1 0 0.847726 2.052752 1.307402 17 6 0 0.613975 -0.609619 1.593928 18 1 0 1.204544 0.143511 2.101609 19 1 0 0.850419 -1.614307 1.919514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351787 0.000000 3 C 2.460186 1.464065 0.000000 4 C 2.855216 2.505734 1.468185 0.000000 5 C 2.431427 2.826349 2.511010 1.463410 0.000000 6 C 1.451598 2.438582 2.866149 2.460160 1.351212 7 H 1.090016 2.135515 3.460797 3.944144 3.391925 8 H 2.133136 1.089740 2.184650 3.479603 3.915987 9 H 3.435470 3.916639 3.483063 2.183464 1.090477 10 H 2.182050 3.396733 3.952933 3.460641 2.136700 11 O 4.892803 4.220922 3.032617 2.697098 3.741335 12 S 4.676442 3.775129 2.829337 3.189561 4.277006 13 O 4.439180 3.668170 3.263062 3.838521 4.599921 14 C 4.213003 3.765941 2.469286 1.360058 2.449274 15 H 4.864397 4.641123 3.461826 2.146402 2.705906 16 H 4.923931 4.221052 2.778814 2.164413 3.458525 17 C 3.690542 2.455894 1.366067 2.478774 3.776056 18 H 4.605159 3.449587 2.159499 2.790339 4.231301 19 H 4.043802 2.699072 2.144093 3.470694 4.648790 6 7 8 9 10 6 C 0.000000 7 H 2.181329 0.000000 8 H 3.439907 2.491168 0.000000 9 H 2.133387 4.305346 5.006170 0.000000 10 H 1.087956 2.462037 4.306778 2.495567 0.000000 11 O 4.690927 5.893739 4.840310 4.076871 5.603590 12 S 4.895751 5.558937 4.102576 4.893426 5.865623 13 O 4.865869 5.118372 3.824880 5.314080 5.733523 14 C 3.684871 5.301468 4.641029 2.649100 4.582887 15 H 4.048588 5.926398 5.587380 2.450989 4.770663 16 H 4.612636 6.007519 4.924958 3.720918 5.569706 17 C 4.228132 4.587777 2.657138 4.648202 5.314049 18 H 4.932565 5.560105 3.710293 4.935970 6.014817 19 H 4.872509 4.762113 2.441485 5.595433 5.931304 11 12 13 14 15 11 O 0.000000 12 S 1.440638 0.000000 13 O 2.606330 1.422850 0.000000 14 C 2.182307 3.166451 4.200050 0.000000 15 H 2.620593 3.871188 4.869875 1.082815 0.000000 16 H 2.177763 3.056662 4.317176 1.084064 1.807549 17 C 2.914936 2.377858 3.070733 2.903631 3.972762 18 H 2.786546 2.559115 3.627977 2.702370 3.726466 19 H 3.735648 2.838051 3.207018 3.984484 5.049883 16 17 18 19 16 H 0.000000 17 C 2.687928 0.000000 18 H 2.098400 1.083383 0.000000 19 H 3.717797 1.082271 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): 1.6395927 0.8037486 0.6844402 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3040025488 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.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) = -0.585264413758E-02 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.43D-05 Max=6.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.39D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=8.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.93D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.61D-07 Max=5.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.20D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.25D-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 -0.000010769 -0.000095297 -0.000141962 2 6 -0.000001125 -0.000062075 -0.000033726 3 6 -0.000347673 0.000139948 0.000271907 4 6 -0.000533557 0.000215923 0.000316236 5 6 -0.000306331 0.000087269 0.000048693 6 6 -0.000084015 -0.000131723 -0.000138760 7 1 0.000008867 -0.000010992 -0.000022812 8 1 0.000003560 -0.000008992 -0.000014362 9 1 -0.000035844 0.000000225 -0.000007942 10 1 0.000005717 -0.000024925 -0.000028921 11 8 0.002653315 -0.000390674 -0.001231193 12 16 0.001773139 -0.000644259 -0.002448563 13 8 0.000330545 -0.000593791 -0.000202208 14 6 -0.001667722 0.001155500 0.001450929 15 1 -0.000288878 0.000115348 0.000298932 16 1 -0.000112288 0.000059304 -0.000098147 17 6 -0.001197179 0.000186797 0.001785508 18 1 -0.000063521 -0.000022835 0.000004390 19 1 -0.000126241 0.000025250 0.000191999 ------------------------------------------------------------------- Cartesian Forces: Max 0.002653315 RMS 0.000734428 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 = 0.039719737 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 0.53135 # 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 -2.555966 -1.165424 -0.213029 2 6 0 -1.471364 -1.395037 0.559093 3 6 0 -0.533732 -0.325134 0.910340 4 6 0 -0.811641 1.018665 0.380073 5 6 0 -1.986356 1.183930 -0.479137 6 6 0 -2.821301 0.157807 -0.750371 7 1 0 -3.259325 -1.959946 -0.462140 8 1 0 -1.255785 -2.387042 0.955450 9 1 0 -2.161025 2.181597 -0.883328 10 1 0 -3.702438 0.282003 -1.376431 11 8 0 1.773929 1.129153 -0.451229 12 16 0 2.039070 -0.273689 -0.290917 13 8 0 1.781324 -1.382489 -1.142289 14 6 0 0.039724 2.056705 0.579419 15 1 0 -0.056942 3.000172 0.057286 16 1 0 0.846605 2.055002 1.302864 17 6 0 0.602803 -0.607953 1.607753 18 1 0 1.202941 0.146193 2.101894 19 1 0 0.839762 -1.611542 1.935698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351020 0.000000 3 C 2.461194 1.465340 0.000000 4 C 2.857391 2.508633 1.471126 0.000000 5 C 2.432022 2.827403 2.513571 1.464756 0.000000 6 C 1.452611 2.438924 2.867781 2.461242 1.350418 7 H 1.089971 2.135145 3.461961 3.946214 3.391857 8 H 2.132642 1.089792 2.185145 3.482408 3.917092 9 H 3.436252 3.917719 3.485545 2.183902 1.090513 10 H 2.182418 3.396529 3.954572 3.461891 2.136246 11 O 4.906099 4.233700 3.048626 2.718169 3.760787 12 S 4.681411 3.781942 2.839889 3.201087 4.285339 13 O 4.441027 3.670809 3.269674 3.847933 4.606700 14 C 4.212801 3.768066 2.472149 1.357235 2.446892 15 H 4.865221 4.644380 3.465933 2.144792 2.703539 16 H 4.924080 4.222433 2.779290 2.162248 3.458318 17 C 3.688339 2.453846 1.363115 2.480672 3.777526 18 H 4.605278 3.450729 2.158236 2.790056 4.232048 19 H 4.043144 2.698744 2.143056 3.473483 4.651132 6 7 8 9 10 6 C 0.000000 7 H 2.181701 0.000000 8 H 3.440482 2.491213 0.000000 9 H 2.132925 4.305350 5.007297 0.000000 10 H 1.088016 2.461425 4.306690 2.495509 0.000000 11 O 4.706287 5.905616 4.849901 4.096120 5.618208 12 S 4.901070 5.562892 4.108012 4.901038 5.869586 13 O 4.869319 5.119004 3.825398 5.320891 5.735591 14 C 3.682339 5.301138 4.643989 2.645472 4.580250 15 H 4.046360 5.926874 5.591601 2.445809 4.767980 16 H 4.611795 6.007804 4.926712 3.720389 5.569196 17 C 4.227485 4.585671 2.654244 4.650356 5.313424 18 H 4.932552 5.560748 3.711732 4.936667 6.014976 19 H 4.873289 4.761673 2.440002 5.598171 5.931888 11 12 13 14 15 11 O 0.000000 12 S 1.436651 0.000000 13 O 2.604988 1.421514 0.000000 14 C 2.220373 3.191490 4.222026 0.000000 15 H 2.666718 3.902906 4.901623 1.082634 0.000000 16 H 2.189513 3.063480 4.320742 1.083712 1.805882 17 C 2.937427 2.404067 3.090558 2.911173 3.982182 18 H 2.794759 2.569232 3.632646 2.705746 3.730003 19 H 3.752532 2.861119 3.226919 3.991940 5.059685 16 17 18 19 16 H 0.000000 17 C 2.691416 0.000000 18 H 2.099756 1.083087 0.000000 19 H 3.720761 1.082076 1.802540 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6304652 0.8000251 0.6820497 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9041925797 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.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) = -0.627864827658E-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 0.000008163 -0.000141150 -0.000187887 2 6 -0.000033752 -0.000057298 -0.000050806 3 6 -0.000400460 0.000183078 0.000373553 4 6 -0.000631910 0.000321311 0.000415774 5 6 -0.000443089 0.000090001 0.000093069 6 6 -0.000109792 -0.000149322 -0.000178104 7 1 0.000014646 -0.000016801 -0.000032500 8 1 0.000005939 -0.000007848 -0.000017109 9 1 -0.000049113 0.000000973 -0.000002199 10 1 0.000006992 -0.000031096 -0.000037604 11 8 0.003222534 -0.000469744 -0.001407573 12 16 0.002190857 -0.000767149 -0.003007637 13 8 0.000411626 -0.000772572 -0.000267518 14 6 -0.002031601 0.001286370 0.001705735 15 1 -0.000333058 0.000126403 0.000346760 16 1 -0.000110373 0.000065014 -0.000081765 17 6 -0.001493541 0.000303142 0.002086958 18 1 -0.000070877 -0.000003414 0.000018909 19 1 -0.000153192 0.000040100 0.000229945 ------------------------------------------------------------------- Cartesian Forces: Max 0.003222534 RMS 0.000887922 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001222 at pt 14 Maximum DWI gradient std dev = 0.022567144 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 0.79704 # 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 -2.555617 -1.166698 -0.214162 2 6 0 -1.472009 -1.395462 0.558505 3 6 0 -0.535605 -0.324232 0.913495 4 6 0 -0.815190 1.021862 0.383046 5 6 0 -1.989918 1.184330 -0.478600 6 6 0 -2.821977 0.157183 -0.751633 7 1 0 -3.258005 -1.961501 -0.464924 8 1 0 -1.255251 -2.387536 0.954168 9 1 0 -2.165196 2.181794 -0.883103 10 1 0 -3.702081 0.279532 -1.379601 11 8 0 1.790314 1.126182 -0.458059 12 16 0 2.044610 -0.275334 -0.298546 13 8 0 1.783427 -1.386487 -1.143714 14 6 0 0.024940 2.064437 0.590771 15 1 0 -0.082106 3.013303 0.080915 16 1 0 0.844270 2.057804 1.299584 17 6 0 0.591781 -0.605716 1.621402 18 1 0 1.200286 0.149296 2.103191 19 1 0 0.828532 -1.608093 1.952581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350390 0.000000 3 C 2.462074 1.466426 0.000000 4 C 2.859289 2.511106 1.473605 0.000000 5 C 2.432544 2.828275 2.515693 1.465884 0.000000 6 C 1.453438 2.439175 2.869129 2.462186 1.349778 7 H 1.089928 2.134850 3.462968 3.948018 3.391826 8 H 2.132227 1.089837 2.185582 3.484799 3.918008 9 H 3.436903 3.918609 3.487620 2.184283 1.090541 10 H 2.182706 3.396333 3.955931 3.462964 2.135876 11 O 4.919746 4.246746 3.065087 2.739889 3.780736 12 S 4.686548 3.788909 2.851130 3.213368 4.294235 13 O 4.442935 3.673621 3.276950 3.857972 4.614067 14 C 4.212769 3.769987 2.474692 1.354966 2.444954 15 H 4.865977 4.647272 3.469581 2.143487 2.701472 16 H 4.924233 4.223671 2.779787 2.160330 3.457964 17 C 3.686476 2.452076 1.360648 2.482358 3.778814 18 H 4.605299 3.451594 2.157064 2.789698 4.232534 19 H 4.042533 2.698361 2.142165 3.475906 4.653163 6 7 8 9 10 6 C 0.000000 7 H 2.182004 0.000000 8 H 3.440927 2.491254 0.000000 9 H 2.132532 4.305345 5.008227 0.000000 10 H 1.088070 2.460907 4.306588 2.495421 0.000000 11 O 4.722115 5.917716 4.859637 4.115949 5.633157 12 S 4.906732 5.566737 4.113365 4.909343 5.873756 13 O 4.873026 5.119319 3.825803 5.328430 5.737775 14 C 3.680300 5.300981 4.646613 2.642494 4.578094 15 H 4.044435 5.927306 5.595347 2.441312 4.765589 16 H 4.610988 6.008074 4.928321 3.719729 5.568626 17 C 4.226943 4.583858 2.651718 4.652276 5.312902 18 H 4.932411 5.561208 3.712874 4.937152 6.014982 19 H 4.873929 4.761198 2.438547 5.600603 5.932370 11 12 13 14 15 11 O 0.000000 12 S 1.433303 0.000000 13 O 2.604550 1.420277 0.000000 14 C 2.257634 3.216283 4.243771 0.000000 15 H 2.712503 3.934722 4.933364 1.082478 0.000000 16 H 2.202778 3.072193 4.326068 1.083402 1.804523 17 C 2.959749 2.430240 3.110545 2.917743 3.990554 18 H 2.804005 2.580995 3.638829 2.708619 3.733184 19 H 3.769943 2.884903 3.247764 3.998470 5.068500 16 17 18 19 16 H 0.000000 17 C 2.694746 0.000000 18 H 2.101174 1.082794 0.000000 19 H 3.723634 1.081892 1.802582 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6214046 0.7961927 0.6795761 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4982930433 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.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) = -0.675974367175E-02 A.U. after 14 cycles NFock= 13 Conv=0.99D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.45D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=9.66D-08 Max=9.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.81D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.72D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025789 -0.000170652 -0.000232544 2 6 -0.000054527 -0.000038086 -0.000054719 3 6 -0.000451602 0.000226199 0.000434680 4 6 -0.000711437 0.000375604 0.000483059 5 6 -0.000546542 0.000091391 0.000148457 6 6 -0.000133530 -0.000166628 -0.000200898 7 1 0.000020885 -0.000021726 -0.000041117 8 1 0.000008171 -0.000005442 -0.000018126 9 1 -0.000060205 0.000002022 0.000005896 10 1 0.000007467 -0.000034836 -0.000042994 11 8 0.003500555 -0.000481424 -0.001437797 12 16 0.002422542 -0.000856147 -0.003294010 13 8 0.000459784 -0.000884495 -0.000313779 14 6 -0.002163525 0.001291132 0.001794913 15 1 -0.000345253 0.000122627 0.000362648 16 1 -0.000110121 0.000068487 -0.000058623 17 6 -0.001622854 0.000414738 0.002183678 18 1 -0.000078498 0.000013698 0.000033543 19 1 -0.000167099 0.000053538 0.000247732 ------------------------------------------------------------------- Cartesian Forces: Max 0.003500555 RMS 0.000959417 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 = 0.015865034 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 1.06275 # 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 -2.555218 -1.168020 -0.215563 2 6 0 -1.472664 -1.395717 0.557986 3 6 0 -0.537901 -0.323028 0.916712 4 6 0 -0.819226 1.024972 0.386231 5 6 0 -1.993833 1.184773 -0.477687 6 6 0 -2.822794 0.156397 -0.752942 7 1 0 -3.256281 -1.963335 -0.468219 8 1 0 -1.254587 -2.387846 0.952892 9 1 0 -2.169969 2.182072 -0.882280 10 1 0 -3.701742 0.276923 -1.382964 11 8 0 1.806900 1.123507 -0.464579 12 16 0 2.050342 -0.277168 -0.306328 13 8 0 1.785622 -1.390735 -1.145267 14 6 0 0.010629 2.071757 0.601955 15 1 0 -0.106803 3.025718 0.104336 16 1 0 0.840841 2.060998 1.297524 17 6 0 0.580912 -0.602899 1.634799 18 1 0 1.196694 0.152903 2.105344 19 1 0 0.816961 -1.603964 1.969864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349869 0.000000 3 C 2.462849 1.467354 0.000000 4 C 2.860950 2.513208 1.475689 0.000000 5 C 2.433002 2.828987 2.517450 1.466831 0.000000 6 C 1.454117 2.439353 2.870249 2.463011 1.349258 7 H 1.089886 2.134614 3.463846 3.949595 3.391821 8 H 2.131877 1.089875 2.185960 3.486828 3.918756 9 H 3.437448 3.919334 3.489348 2.184607 1.090562 10 H 2.182935 3.396145 3.957062 3.463889 2.135573 11 O 4.933678 4.260008 3.081967 2.762268 3.801250 12 S 4.691805 3.796019 2.863028 3.226395 4.303718 13 O 4.444866 3.676618 3.284891 3.868637 4.622032 14 C 4.212845 3.771667 2.476884 1.353128 2.443407 15 H 4.866673 4.649781 3.472737 2.142427 2.699761 16 H 4.924348 4.224701 2.780203 2.158617 3.457531 17 C 3.684903 2.450563 1.358572 2.483802 3.779905 18 H 4.605246 3.452248 2.155963 2.789227 4.232761 19 H 4.041996 2.697990 2.141396 3.477974 4.654903 6 7 8 9 10 6 C 0.000000 7 H 2.182256 0.000000 8 H 3.441266 2.491293 0.000000 9 H 2.132198 4.305337 5.008985 0.000000 10 H 1.088119 2.460477 4.306481 2.495317 0.000000 11 O 4.738410 5.929959 4.869448 4.136487 5.648475 12 S 4.912728 5.570423 4.118635 4.918395 5.878148 13 O 4.876990 5.119282 3.826143 5.336742 5.740099 14 C 3.678673 5.300938 4.648870 2.640101 4.576356 15 H 4.042837 5.927705 5.598583 2.437582 4.763562 16 H 4.610221 6.008287 4.929686 3.719029 5.568033 17 C 4.226470 4.582305 2.649546 4.653934 5.312448 18 H 4.932149 5.561536 3.713803 4.937393 6.014844 19 H 4.874460 4.760746 2.437215 5.602727 5.932779 11 12 13 14 15 11 O 0.000000 12 S 1.430454 0.000000 13 O 2.604842 1.419128 0.000000 14 C 2.294180 3.240811 4.265236 0.000000 15 H 2.757595 3.966229 4.964658 1.082338 0.000000 16 H 2.217468 3.082573 4.332932 1.083135 1.803443 17 C 2.981763 2.456277 3.130619 2.923315 3.997765 18 H 2.814059 2.594194 3.646386 2.710891 3.735800 19 H 3.787556 2.909066 3.269222 4.004031 5.076168 16 17 18 19 16 H 0.000000 17 C 2.697715 0.000000 18 H 2.102387 1.082514 0.000000 19 H 3.726199 1.081720 1.802535 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6124782 0.7922622 0.6770266 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0888273811 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.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) = -0.725978837130E-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 0.000043980 -0.000188777 -0.000272641 2 6 -0.000066702 -0.000013975 -0.000050720 3 6 -0.000495673 0.000264192 0.000469378 4 6 -0.000771850 0.000397529 0.000525344 5 6 -0.000623507 0.000092923 0.000204340 6 6 -0.000154225 -0.000179803 -0.000210453 7 1 0.000027078 -0.000025593 -0.000048500 8 1 0.000009988 -0.000002603 -0.000017833 9 1 -0.000069438 0.000003338 0.000014959 10 1 0.000007085 -0.000036718 -0.000045417 11 8 0.003583311 -0.000465208 -0.001380486 12 16 0.002518520 -0.000914145 -0.003380598 13 8 0.000483674 -0.000937842 -0.000345865 14 6 -0.002151313 0.001223414 0.001776337 15 1 -0.000335477 0.000111332 0.000355079 16 1 -0.000110612 0.000069248 -0.000034781 17 6 -0.001640094 0.000510199 0.002146681 18 1 -0.000084665 0.000028053 0.000045472 19 1 -0.000170080 0.000064437 0.000249704 ------------------------------------------------------------------- Cartesian Forces: Max 0.003583311 RMS 0.000975604 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= -0.0002767627 Current lowest Hessian eigenvalue = 0.0000116431 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 = 0.012439051 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 1.32846 # 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 -2.554735 -1.169405 -0.217243 2 6 0 -1.473329 -1.395813 0.557535 3 6 0 -0.540607 -0.321532 0.920034 4 6 0 -0.823753 1.028036 0.389639 5 6 0 -1.998141 1.185270 -0.476396 6 6 0 -2.823762 0.155470 -0.754287 7 1 0 -3.254112 -1.965456 -0.472072 8 1 0 -1.253803 -2.387974 0.951647 9 1 0 -2.175418 2.182464 -0.880792 10 1 0 -3.701464 0.274181 -1.386464 11 8 0 1.823709 1.121026 -0.470783 12 16 0 2.056253 -0.279185 -0.314220 13 8 0 1.787909 -1.395168 -1.146962 14 6 0 -0.003258 2.078672 0.612932 15 1 0 -0.130751 3.037316 0.127212 16 1 0 0.836416 2.064465 1.296624 17 6 0 0.570212 -0.599507 1.647878 18 1 0 1.192265 0.157070 2.108214 19 1 0 0.805273 -1.599174 1.987263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349437 0.000000 3 C 2.463533 1.468147 0.000000 4 C 2.862403 2.514992 1.477439 0.000000 5 C 2.433403 2.829564 2.518904 1.467626 0.000000 6 C 1.454678 2.439473 2.871181 2.463732 1.348837 7 H 1.089846 2.134426 3.464614 3.950973 3.391837 8 H 2.131581 1.089908 2.186283 3.488542 3.919365 9 H 3.437907 3.919921 3.490785 2.184879 1.090577 10 H 2.183118 3.395967 3.958007 3.464687 2.135325 11 O 4.947840 4.273450 3.099247 2.785323 3.822394 12 S 4.697137 3.803256 2.875561 3.240166 4.313819 13 O 4.446785 3.679808 3.293501 3.879927 4.630604 14 C 4.212983 3.773092 2.478717 1.351631 2.442204 15 H 4.867324 4.651916 3.475400 2.141570 2.698437 16 H 4.924389 4.225481 2.780466 2.157073 3.457065 17 C 3.683578 2.449287 1.356814 2.484995 3.780795 18 H 4.605137 3.452743 2.154919 2.788622 4.232741 19 H 4.041558 2.697684 2.140733 3.479707 4.656380 6 7 8 9 10 6 C 0.000000 7 H 2.182470 0.000000 8 H 3.441525 2.491331 0.000000 9 H 2.131914 4.305330 5.009602 0.000000 10 H 1.088163 2.460124 4.306376 2.495208 0.000000 11 O 4.755172 5.942275 4.879289 4.157857 5.664199 12 S 4.919058 5.573903 4.123818 4.928261 5.882790 13 O 4.881207 5.118855 3.826465 5.345863 5.742586 14 C 3.677395 5.300967 4.650755 2.638231 4.574986 15 H 4.041582 5.928090 5.601314 2.434648 4.761945 16 H 4.609490 6.008407 4.930744 3.718361 5.567443 17 C 4.226044 4.580988 2.647712 4.655322 5.312040 18 H 4.931773 5.561767 3.714585 4.937375 6.014571 19 H 4.874912 4.760367 2.436083 5.604555 5.933141 11 12 13 14 15 11 O 0.000000 12 S 1.427998 0.000000 13 O 2.605710 1.418057 0.000000 14 C 2.330093 3.265070 4.286382 0.000000 15 H 2.801728 3.997127 4.995166 1.082209 0.000000 16 H 2.233507 3.094432 4.341141 1.082908 1.802602 17 C 3.003367 2.482086 3.150713 2.927905 4.003780 18 H 2.824740 2.608635 3.655188 2.712508 3.737721 19 H 3.805087 2.933282 3.290981 4.008623 5.082614 16 17 18 19 16 H 0.000000 17 C 2.700183 0.000000 18 H 2.103203 1.082251 0.000000 19 H 3.728297 1.081558 1.802438 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6037362 0.7882427 0.6744047 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6776059328 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.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) = -0.775528826148E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.16D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.34D-08 Max=7.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.44D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=2.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062979 -0.000198851 -0.000305801 2 6 -0.000072893 0.000009533 -0.000042743 3 6 -0.000529018 0.000293907 0.000486636 4 6 -0.000812853 0.000400328 0.000548209 5 6 -0.000679103 0.000094673 0.000254519 6 6 -0.000171228 -0.000187003 -0.000209413 7 1 0.000032877 -0.000028321 -0.000054519 8 1 0.000011337 0.000000184 -0.000016687 9 1 -0.000076922 0.000004748 0.000023959 10 1 0.000005965 -0.000037189 -0.000045356 11 8 0.003537572 -0.000442493 -0.001275441 12 16 0.002518821 -0.000945411 -0.003323161 13 8 0.000489408 -0.000943066 -0.000368205 14 6 -0.002055758 0.001119102 0.001688960 15 1 -0.000312188 0.000097237 0.000331668 16 1 -0.000110000 0.000067589 -0.000013089 17 6 -0.001585937 0.000583222 0.002026568 18 1 -0.000088395 0.000039657 0.000053869 19 1 -0.000164664 0.000072153 0.000240026 ------------------------------------------------------------------- Cartesian Forces: Max 0.003537572 RMS 0.000955498 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 = 0.010545383 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 1.59418 # 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 -2.554138 -1.170860 -0.219209 2 6 0 -1.474004 -1.395760 0.557153 3 6 0 -0.543712 -0.319753 0.923492 4 6 0 -0.828772 1.031090 0.393276 5 6 0 -2.002878 1.185833 -0.474722 6 6 0 -2.824890 0.154421 -0.755652 7 1 0 -3.251460 -1.967864 -0.476518 8 1 0 -1.252901 -2.387927 0.950449 9 1 0 -2.181606 2.182993 -0.878590 10 1 0 -3.701290 0.271313 -1.390036 11 8 0 1.840756 1.118651 -0.476676 12 16 0 2.062332 -0.281382 -0.322165 13 8 0 1.790285 -1.399720 -1.148818 14 6 0 -0.016767 2.085207 0.623654 15 1 0 -0.153760 3.048063 0.149258 16 1 0 0.831093 2.068121 1.296793 17 6 0 0.559697 -0.595565 1.660583 18 1 0 1.187093 0.161819 2.111678 19 1 0 0.793668 -1.593768 2.004511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349077 0.000000 3 C 2.464135 1.468822 0.000000 4 C 2.863671 2.516502 1.478907 0.000000 5 C 2.433758 2.830035 2.520111 1.468295 0.000000 6 C 1.455144 2.439551 2.871957 2.464360 1.348495 7 H 1.089808 2.134275 3.465285 3.952175 3.391868 8 H 2.131331 1.089937 2.186554 3.489986 3.919865 9 H 3.438298 3.920400 3.491981 2.185105 1.090587 10 H 2.183267 3.395804 3.958797 3.465375 2.135123 11 O 4.962182 4.287040 3.116917 2.809069 3.844222 12 S 4.702507 3.810606 2.888702 3.254677 4.324573 13 O 4.448659 3.683197 3.302778 3.891832 4.639782 14 C 4.213152 3.774268 2.480204 1.350404 2.441299 15 H 4.867946 4.653707 3.477598 2.140880 2.697497 16 H 4.924332 4.225993 2.780537 2.155673 3.456600 17 C 3.682466 2.448226 1.355318 2.485944 3.781494 18 H 4.604985 3.453121 2.153923 2.787875 4.232492 19 H 4.041236 2.697478 2.140164 3.481130 4.657623 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 4.305330 5.010108 0.000000 10 H 1.088202 2.459833 4.306279 2.495102 0.000000 11 O 4.772403 5.954599 4.889121 4.180162 5.680360 12 S 4.925726 5.577135 4.128905 4.939004 5.887713 13 O 4.885670 5.118005 3.826808 5.355816 5.745253 14 C 3.676408 5.301038 4.652285 2.636821 4.573934 15 H 4.040664 5.928480 5.603571 2.432483 4.760749 16 H 4.608795 6.008415 4.931465 3.717773 5.566872 17 C 4.225647 4.579883 2.646199 4.656449 5.311663 18 H 4.931293 5.561930 3.715271 4.937102 6.014174 19 H 4.875307 4.760096 2.435196 5.606108 5.933475 11 12 13 14 15 11 O 0.000000 12 S 1.425855 0.000000 13 O 2.607013 1.417055 0.000000 14 C 2.365450 3.289069 4.307182 0.000000 15 H 2.844736 4.027222 5.024649 1.082086 0.000000 16 H 2.250801 3.107594 4.350515 1.082716 1.801960 17 C 3.024488 2.507571 3.170764 2.931564 4.008634 18 H 2.835909 2.624131 3.665117 2.713469 3.738902 19 H 3.822291 2.957244 3.312761 4.012285 5.087847 16 17 18 19 16 H 0.000000 17 C 2.702077 0.000000 18 H 2.103511 1.082009 0.000000 19 H 3.729839 1.081406 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): 1.5952163 0.7841429 0.6717122 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2659794463 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.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) = -0.823158138178E-02 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.25D-06 Max=6.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.89D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.88D-08 Max=6.42D-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 0.000081786 -0.000202925 -0.000330634 2 6 -0.000074742 0.000029810 -0.000033593 3 6 -0.000550386 0.000314385 0.000491170 4 6 -0.000835544 0.000391908 0.000555691 5 6 -0.000716903 0.000096257 0.000296167 6 6 -0.000184496 -0.000188188 -0.000200003 7 1 0.000038018 -0.000029906 -0.000059054 8 1 0.000012284 0.000002658 -0.000015126 9 1 -0.000082699 0.000006027 0.000032172 10 1 0.000004321 -0.000036611 -0.000043394 11 8 0.003409815 -0.000421806 -0.001148970 12 16 0.002454802 -0.000956037 -0.003165072 13 8 0.000481519 -0.000911671 -0.000384354 14 6 -0.001916070 0.001001893 0.001560152 15 1 -0.000282109 0.000083240 0.000299036 16 1 -0.000107805 0.000064344 0.000004773 17 6 -0.001488728 0.000631639 0.001859547 18 1 -0.000089578 0.000048451 0.000058881 19 1 -0.000153487 0.000076534 0.000222609 ------------------------------------------------------------------- Cartesian Forces: Max 0.003409815 RMS 0.000912548 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 = 0.009165877 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 1.85989 # 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 -2.553407 -1.172391 -0.221465 2 6 0 -1.474686 -1.395573 0.556834 3 6 0 -0.547202 -0.317704 0.927106 4 6 0 -0.834281 1.034160 0.397143 5 6 0 -2.008073 1.186472 -0.472660 6 6 0 -2.826189 0.153265 -0.757012 7 1 0 -3.248300 -1.970557 -0.481577 8 1 0 -1.251882 -2.387714 0.949302 9 1 0 -2.188585 2.183676 -0.875638 10 1 0 -3.701262 0.268327 -1.393620 11 8 0 1.858053 1.116310 -0.482270 12 16 0 2.068574 -0.283764 -0.330104 13 8 0 1.792742 -1.404327 -1.150862 14 6 0 -0.029942 2.091402 0.634068 15 1 0 -0.175738 3.057980 0.170248 16 1 0 0.824969 2.071924 1.297903 17 6 0 0.549390 -0.591110 1.672862 18 1 0 1.181269 0.167146 2.115632 19 1 0 0.782319 -1.587812 2.021373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348776 0.000000 3 C 2.464662 1.469397 0.000000 4 C 2.864775 2.517781 1.480138 0.000000 5 C 2.434075 2.830427 2.521118 1.468859 0.000000 6 C 1.455536 2.439601 2.872603 2.464903 1.348216 7 H 1.089772 2.134154 3.465868 3.953221 3.391913 8 H 2.131120 1.089962 2.186781 3.491202 3.920282 9 H 3.438636 3.920797 3.492982 2.185292 1.090592 10 H 2.183390 3.395656 3.959457 3.465965 2.134958 11 O 4.976660 4.300749 3.134962 2.833510 3.866775 12 S 4.707884 3.818045 2.902415 3.269920 4.336009 13 O 4.450459 3.686786 3.312709 3.904329 4.649558 14 C 4.213331 3.775215 2.481375 1.349391 2.440646 15 H 4.868551 4.655196 3.479376 2.140329 2.696911 16 H 4.924173 4.226243 2.780407 2.154399 3.456161 17 C 3.681536 2.447358 1.354038 2.486666 3.782021 18 H 4.604800 3.453410 2.152972 2.786998 4.232043 19 H 4.041035 2.697388 2.139678 3.482277 4.658663 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 5.010532 0.000000 10 H 1.088238 2.459594 4.306194 2.495006 0.000000 11 O 4.790101 5.966874 4.898906 4.203485 5.696983 12 S 4.932743 5.580086 4.133874 4.950684 5.892952 13 O 4.890372 5.116704 3.827202 5.366608 5.748112 14 C 3.675660 5.301132 4.653493 2.635805 4.573151 15 H 4.040059 5.928887 5.605408 2.431017 4.759955 16 H 4.608133 6.008304 4.931856 3.717295 5.566330 17 C 4.225272 4.578966 2.644977 4.657338 5.311308 18 H 4.930720 5.562046 3.715893 4.936599 6.013668 19 H 4.875665 4.759952 2.434574 5.607412 5.933796 11 12 13 14 15 11 O 0.000000 12 S 1.423967 0.000000 13 O 2.608619 1.416117 0.000000 14 C 2.400321 3.312826 4.327617 0.000000 15 H 2.886549 4.056420 5.052962 1.081969 0.000000 16 H 2.269245 3.121894 4.360889 1.082557 1.801479 17 C 3.045074 2.532638 3.190715 2.934381 4.012420 18 H 2.847462 2.640502 3.676058 2.713822 3.739373 19 H 3.838972 2.980677 3.334321 4.015097 5.091946 16 17 18 19 16 H 0.000000 17 C 2.703385 0.000000 18 H 2.103285 1.081789 0.000000 19 H 3.730803 1.081263 1.802199 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5869470 0.7799720 0.6689499 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8549510295 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.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) = -0.868014607056E-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=5.81D-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 0.000098962 -0.000202212 -0.000346447 2 6 -0.000073171 0.000045935 -0.000025333 3 6 -0.000559613 0.000325971 0.000485248 4 6 -0.000841655 0.000376987 0.000550762 5 6 -0.000739606 0.000097124 0.000328351 6 6 -0.000194369 -0.000184222 -0.000184156 7 1 0.000042297 -0.000030404 -0.000061992 8 1 0.000012954 0.000004709 -0.000013508 9 1 -0.000086820 0.000006978 0.000039171 10 1 0.000002345 -0.000035284 -0.000040074 11 8 0.003232559 -0.000405800 -0.001017529 12 16 0.002349933 -0.000951569 -0.002940657 13 8 0.000463638 -0.000854442 -0.000396526 14 6 -0.001757586 0.000886490 0.001409408 15 1 -0.000250082 0.000070790 0.000262371 16 1 -0.000104077 0.000060368 0.000018126 17 6 -0.001368297 0.000656262 0.001670948 18 1 -0.000088501 0.000054516 0.000061064 19 1 -0.000138913 0.000077802 0.000200774 ------------------------------------------------------------------- Cartesian Forces: Max 0.003232559 RMS 0.000856257 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 = 0.008096428 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 2.12561 # 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 -2.552525 -1.173997 -0.224000 2 6 0 -1.475364 -1.395261 0.556567 3 6 0 -0.551054 -0.315397 0.930876 4 6 0 -0.840267 1.037269 0.401230 5 6 0 -2.013748 1.187191 -0.470211 6 6 0 -2.827672 0.152019 -0.758343 7 1 0 -3.244618 -1.973522 -0.487248 8 1 0 -1.250734 -2.387346 0.948196 9 1 0 -2.196398 2.184520 -0.871917 10 1 0 -3.701423 0.265234 -1.397150 11 8 0 1.875602 1.113939 -0.487576 12 16 0 2.074974 -0.286338 -0.337967 13 8 0 1.795269 -1.408922 -1.153122 14 6 0 -0.042829 2.097310 0.644119 15 1 0 -0.196675 3.067126 0.190022 16 1 0 0.818142 2.075866 1.299799 17 6 0 0.539312 -0.586196 1.684675 18 1 0 1.174877 0.173017 2.119988 19 1 0 0.771364 -1.581384 2.037650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348524 0.000000 3 C 2.465121 1.469886 0.000000 4 C 2.865735 2.518865 1.481173 0.000000 5 C 2.434360 2.830758 2.521961 1.469334 0.000000 6 C 1.455867 2.439632 2.873139 2.465371 1.347989 7 H 1.089740 2.134056 3.466373 3.954132 3.391967 8 H 2.130943 1.089984 2.186968 3.492227 3.920636 9 H 3.438934 3.921134 3.493824 2.185447 1.090594 10 H 2.183491 3.395525 3.960008 3.466471 2.134823 11 O 4.991236 4.314545 3.153358 2.858636 3.890079 12 S 4.713244 3.825546 2.916647 3.285875 4.348152 13 O 4.452165 3.690564 3.323263 3.917386 4.659912 14 C 4.213509 3.775960 2.482272 1.348551 2.440198 15 H 4.869145 4.656426 3.480792 2.139892 2.696631 16 H 4.923918 4.226262 2.780097 2.153237 3.455760 17 C 3.680762 2.446658 1.352939 2.487189 3.782400 18 H 4.604591 3.453630 2.152063 2.786013 4.231431 19 H 4.040948 2.697413 2.139267 3.483184 4.659530 6 7 8 9 10 6 C 0.000000 7 H 2.182948 0.000000 8 H 3.442003 2.491450 0.000000 9 H 2.131307 4.305352 5.010894 0.000000 10 H 1.088270 2.459394 4.306124 2.494921 0.000000 11 O 4.808263 5.979053 4.908607 4.227889 5.714091 12 S 4.940123 5.582736 4.138694 4.963351 5.898547 13 O 4.895301 5.114941 3.827661 5.378225 5.751171 14 C 3.675106 5.301238 4.654422 2.635114 4.572591 15 H 4.039727 5.929316 5.606883 2.430143 4.759514 16 H 4.607504 6.008086 4.931950 3.716935 5.565823 17 C 4.224912 4.578215 2.644014 4.658018 5.310971 18 H 4.930074 5.562126 3.716470 4.935903 6.013075 19 H 4.875995 4.759937 2.434208 5.608496 5.934111 11 12 13 14 15 11 O 0.000000 12 S 1.422289 0.000000 13 O 2.610408 1.415241 0.000000 14 C 2.434775 3.336369 4.347682 0.000000 15 H 2.927185 4.084713 5.080048 1.081858 0.000000 16 H 2.288720 3.137182 4.372110 1.082427 1.801127 17 C 3.065095 2.557196 3.210514 2.936469 4.015274 18 H 2.859325 2.657578 3.687908 2.713651 3.739224 19 H 3.854980 3.003348 3.355466 4.017167 5.095044 16 17 18 19 16 H 0.000000 17 C 2.704153 0.000000 18 H 2.102571 1.081593 0.000000 19 H 3.731231 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): 1.5789510 0.7757396 0.6661177 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4452918905 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.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) = -0.909667327994E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.69D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.98D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.77D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.25D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113155 -0.000197590 -0.000353088 2 6 -0.000068687 0.000057918 -0.000019476 3 6 -0.000557189 0.000329636 0.000470147 4 6 -0.000833291 0.000358471 0.000535691 5 6 -0.000749507 0.000096779 0.000351091 6 6 -0.000201469 -0.000176248 -0.000163517 7 1 0.000045564 -0.000029911 -0.000063274 8 1 0.000013479 0.000006322 -0.000012119 9 1 -0.000089365 0.000007467 0.000044733 10 1 0.000000188 -0.000033449 -0.000035859 11 8 0.003028589 -0.000394317 -0.000890632 12 16 0.002221249 -0.000936346 -0.002677132 13 8 0.000438778 -0.000781005 -0.000405840 14 6 -0.001596264 0.000781010 0.001250700 15 1 -0.000219225 0.000060375 0.000225450 16 1 -0.000099163 0.000056323 0.000027000 17 6 -0.001238338 0.000660032 0.001477926 18 1 -0.000085635 0.000058064 0.000061072 19 1 -0.000122867 0.000076470 0.000177128 ------------------------------------------------------------------- Cartesian Forces: Max 0.003028589 RMS 0.000793308 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 = 0.007244726 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 2.39132 # 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 -2.551489 -1.175674 -0.226796 2 6 0 -1.476024 -1.394837 0.556332 3 6 0 -0.555234 -0.312847 0.934785 4 6 0 -0.846709 1.040435 0.405516 5 6 0 -2.019916 1.187993 -0.467375 6 6 0 -2.829356 0.150699 -0.759611 7 1 0 -3.240424 -1.976740 -0.493497 8 1 0 -1.249439 -2.386837 0.947103 9 1 0 -2.205067 2.185526 -0.867425 10 1 0 -3.701814 0.262044 -1.400559 11 8 0 1.893404 1.111485 -0.492610 12 16 0 2.081527 -0.289112 -0.345686 13 8 0 1.797853 -1.413446 -1.155627 14 6 0 -0.055477 2.102991 0.653754 15 1 0 -0.216638 3.075590 0.208484 16 1 0 0.810703 2.079966 1.302308 17 6 0 0.529482 -0.580880 1.695988 18 1 0 1.167999 0.179381 2.124672 19 1 0 0.760903 -1.574570 2.053185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348312 0.000000 3 C 2.465517 1.470300 0.000000 4 C 2.866571 2.519788 1.482045 0.000000 5 C 2.434619 2.831043 2.522671 1.469737 0.000000 6 C 1.456148 2.439650 2.873584 2.465773 1.347803 7 H 1.089710 2.133977 3.466811 3.954926 3.392028 8 H 2.130795 1.090003 2.187122 3.493093 3.920942 9 H 3.439197 3.921426 3.494536 2.185577 1.090593 10 H 2.183576 3.395412 3.960468 3.466904 2.134712 11 O 5.005879 4.328392 3.172066 2.884423 3.914149 12 S 4.718576 3.833071 2.931327 3.302509 4.361018 13 O 4.453766 3.694513 3.334390 3.930955 4.670817 14 C 4.213679 3.776539 2.482944 1.347849 2.439913 15 H 4.869728 4.657442 3.481906 2.139549 2.696595 16 H 4.923585 4.226092 2.779642 2.152180 3.455402 17 C 3.680117 2.446099 1.351991 2.487546 3.782656 18 H 4.604364 3.453797 2.151197 2.784953 4.230699 19 H 4.040962 2.697539 2.138920 3.483889 4.660251 6 7 8 9 10 6 C 0.000000 7 H 2.183069 0.000000 8 H 3.442106 2.491491 0.000000 9 H 2.131169 4.305374 5.011210 0.000000 10 H 1.088300 2.459227 4.306069 2.494848 0.000000 11 O 4.826889 5.991104 4.918179 4.253411 5.731700 12 S 4.947882 5.585078 4.143318 4.977039 5.904537 13 O 4.900453 5.112724 3.828179 5.390642 5.754442 14 C 3.674704 5.301347 4.655121 2.634679 4.572206 15 H 4.039615 5.929764 5.608060 2.429742 4.759361 16 H 4.606909 6.007779 4.931803 3.716686 5.565352 17 C 4.224567 4.577604 2.643269 4.658524 5.310649 18 H 4.929377 5.562181 3.717008 4.935062 6.012418 19 H 4.876304 4.760037 2.434065 5.609390 5.934421 11 12 13 14 15 11 O 0.000000 12 S 1.420791 0.000000 13 O 2.612278 1.414426 0.000000 14 C 2.468880 3.359735 4.367381 0.000000 15 H 2.966735 4.112163 5.105919 1.081752 0.000000 16 H 2.309097 3.153317 4.384044 1.082322 1.800874 17 C 3.084533 2.581164 3.230115 2.937957 4.017354 18 H 2.871445 2.675199 3.700565 2.713073 3.738586 19 H 3.870210 3.025068 3.376049 4.018624 5.097303 16 17 18 19 16 H 0.000000 17 C 2.704472 0.000000 18 H 2.101467 1.081420 0.000000 19 H 3.731210 1.081002 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): 1.5712468 0.7714553 0.6632158 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0376223381 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.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) = -0.947968395928E-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=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.37D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=9.79D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.49D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000123340 -0.000189751 -0.000350952 2 6 -0.000061564 0.000066185 -0.000016974 3 6 -0.000544179 0.000326681 0.000446906 4 6 -0.000812827 0.000338155 0.000512398 5 6 -0.000748637 0.000094921 0.000364856 6 6 -0.000206565 -0.000165432 -0.000139462 7 1 0.000047731 -0.000028570 -0.000062932 8 1 0.000014007 0.000007522 -0.000011157 9 1 -0.000090449 0.000007427 0.000048792 10 1 -0.000002061 -0.000031297 -0.000031100 11 8 0.002813778 -0.000386151 -0.000773053 12 16 0.002080633 -0.000913564 -0.002396007 13 8 0.000409540 -0.000699301 -0.000412493 14 6 -0.001441644 0.000688886 0.001093902 15 1 -0.000191254 0.000051921 0.000190748 16 1 -0.000093492 0.000052592 0.000031935 17 6 -0.001108077 0.000647117 0.001291516 18 1 -0.000081507 0.000059458 0.000059512 19 1 -0.000106772 0.000073202 0.000153565 ------------------------------------------------------------------- Cartesian Forces: Max 0.002813778 RMS 0.000728335 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 = 0.006574270 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 2.65704 # 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 -2.550304 -1.177413 -0.229820 2 6 0 -1.476644 -1.394310 0.556101 3 6 0 -0.559696 -0.310074 0.938799 4 6 0 -0.853577 1.043667 0.409971 5 6 0 -2.026582 1.188875 -0.464163 6 6 0 -2.831259 0.149319 -0.760778 7 1 0 -3.235745 -1.980183 -0.500262 8 1 0 -1.247963 -2.386199 0.945976 9 1 0 -2.214600 2.186680 -0.862181 10 1 0 -3.702484 0.258773 -1.403773 11 8 0 1.911454 1.108905 -0.497380 12 16 0 2.088228 -0.292094 -0.353196 13 8 0 1.800480 -1.417844 -1.158403 14 6 0 -0.067933 2.108506 0.662931 15 1 0 -0.235739 3.083471 0.225601 16 1 0 0.802738 2.084260 1.305256 17 6 0 0.519918 -0.575223 1.706778 18 1 0 1.160708 0.186178 2.129625 19 1 0 0.751002 -1.567456 2.067868 --------------------------------------------------------------------- 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 2.867300 2.520575 1.482781 0.000000 5 C 2.434855 2.831292 2.523272 1.470081 0.000000 6 C 1.456389 2.439660 2.873952 2.466118 1.347650 7 H 1.089682 2.133913 3.467188 3.955618 3.392094 8 H 2.130669 1.090019 2.187249 3.493827 3.921211 9 H 3.439433 3.921682 3.495141 2.185688 1.090589 10 H 2.183647 3.395314 3.960852 3.467275 2.134620 11 O 5.020570 4.342248 3.191033 2.910831 3.938988 12 S 4.723874 3.840575 2.946366 3.319774 4.374614 13 O 4.455266 3.698597 3.346019 3.944979 4.682239 14 C 4.213839 3.776983 2.483438 1.347259 2.439748 15 H 4.870293 4.658283 3.482779 2.139280 2.696737 16 H 4.923196 4.225785 2.779092 2.151220 3.455085 17 C 3.679580 2.445654 1.351172 2.487771 3.782816 18 H 4.604126 3.453918 2.150378 2.783854 4.229889 19 H 4.041055 2.697745 2.138630 3.484431 4.660849 6 7 8 9 10 6 C 0.000000 7 H 2.183176 0.000000 8 H 3.442192 2.491531 0.000000 9 H 2.131054 4.305400 5.011491 0.000000 10 H 1.088327 2.459086 4.306027 2.494784 0.000000 11 O 4.845979 6.003010 4.927570 4.280070 5.749833 12 S 4.956039 5.587124 4.147685 4.991765 5.910965 13 O 4.905825 5.110082 3.828724 5.403815 5.757940 14 C 3.674416 5.301455 4.655638 2.634437 4.571952 15 H 4.039668 5.930220 5.608996 2.429690 4.759423 16 H 4.606346 6.007406 4.931476 3.716531 5.564914 17 C 4.224238 4.577111 2.642699 4.658890 5.310345 18 H 4.928650 5.562214 3.717506 4.934127 6.011723 19 H 4.876592 4.760229 2.434100 5.610126 5.934724 11 12 13 14 15 11 O 0.000000 12 S 1.419450 0.000000 13 O 2.614140 1.413673 0.000000 14 C 2.502698 3.382961 4.386727 0.000000 15 H 3.005336 4.138872 5.130643 1.081653 0.000000 16 H 2.330249 3.170174 4.396571 1.082237 1.800698 17 C 3.103381 2.604467 3.249478 2.938978 4.018824 18 H 2.883782 2.693220 3.713936 2.712212 3.737603 19 H 3.884592 3.045697 3.395970 4.019602 5.098895 16 17 18 19 16 H 0.000000 17 C 2.704451 0.000000 18 H 2.100105 1.081269 0.000000 19 H 3.730855 1.080884 1.801917 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5638513 0.7671293 0.6602443 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6324850891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.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) = -0.982953621968E-02 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.62D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.70D-05 Max=7.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.10D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.30D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=1.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000128963 -0.000179335 -0.000340957 2 6 -0.000052011 0.000071278 -0.000018222 3 6 -0.000522181 0.000318477 0.000416766 4 6 -0.000782789 0.000317112 0.000482609 5 6 -0.000738826 0.000091510 0.000370386 6 6 -0.000210454 -0.000152850 -0.000113128 7 1 0.000048770 -0.000026559 -0.000061100 8 1 0.000014632 0.000008369 -0.000010737 9 1 -0.000090216 0.000006867 0.000051384 10 1 -0.000004365 -0.000028982 -0.000026049 11 8 0.002598966 -0.000379839 -0.000666538 12 16 0.001936114 -0.000885355 -0.002113742 13 8 0.000378093 -0.000615647 -0.000416229 14 6 -0.001298786 0.000610540 0.000945700 15 1 -0.000166874 0.000045109 0.000159660 16 1 -0.000087470 0.000049317 0.000033756 17 6 -0.000983440 0.000622146 0.001118217 18 1 -0.000076570 0.000059154 0.000056892 19 1 -0.000091554 0.000068690 0.000131334 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598966 RMS 0.000664454 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 = 0.006074645 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 2.92276 # 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 -2.548987 -1.179200 -0.233030 2 6 0 -1.477197 -1.393690 0.555835 3 6 0 -0.564390 -0.307094 0.942865 4 6 0 -0.860834 1.046973 0.414553 5 6 0 -2.033744 1.189830 -0.460592 6 6 0 -2.833408 0.147894 -0.761803 7 1 0 -3.230630 -1.983817 -0.507452 8 1 0 -1.246263 -2.385451 0.944749 9 1 0 -2.224989 2.187966 -0.856223 10 1 0 -3.703488 0.255436 -1.406712 11 8 0 1.929747 1.106166 -0.501892 12 16 0 2.095070 -0.295291 -0.360436 13 8 0 1.803137 -1.422074 -1.161467 14 6 0 -0.080248 2.113916 0.671619 15 1 0 -0.254120 3.090873 0.241389 16 1 0 0.794320 2.088787 1.308479 17 6 0 0.510634 -0.569282 1.717027 18 1 0 1.153072 0.193348 2.134792 19 1 0 0.741695 -1.560116 2.081628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347980 0.000000 3 C 2.466156 1.470952 0.000000 4 C 2.867938 2.521249 1.483405 0.000000 5 C 2.435070 2.831510 2.523782 1.470376 0.000000 6 C 1.456597 2.439665 2.874257 2.466415 1.347524 7 H 1.089657 2.133860 3.467515 3.956225 3.392163 8 H 2.130562 1.090034 2.187355 3.494452 3.921447 9 H 3.439644 3.921908 3.495659 2.185785 1.090584 10 H 2.183708 3.395229 3.961173 3.467595 2.134544 11 O 5.035300 4.356068 3.210194 2.937808 3.964589 12 S 4.729143 3.848002 2.961665 3.337611 4.388931 13 O 4.456676 3.702772 3.358061 3.959390 4.694137 14 C 4.213986 3.777324 2.483799 1.346761 2.439669 15 H 4.870833 4.658980 3.483463 2.139069 2.696999 16 H 4.922773 4.225388 2.778491 2.150353 3.454806 17 C 3.679131 2.445298 1.350461 2.487900 3.782904 18 H 4.603880 3.453999 2.149606 2.782753 4.229042 19 H 4.041203 2.698003 2.138387 3.484846 4.661346 6 7 8 9 10 6 C 0.000000 7 H 2.183271 0.000000 8 H 3.442265 2.491568 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 4.865540 6.014775 4.936719 4.307861 5.768515 12 S 4.964615 5.588901 4.151720 5.007522 5.917876 13 O 4.911424 5.107064 3.829240 5.417689 5.761692 14 C 3.674212 5.301560 4.656017 2.634331 4.571791 15 H 4.039833 5.930671 5.609740 2.429880 4.759630 16 H 4.605816 6.006990 4.931033 3.716450 5.564505 17 C 4.223927 4.576710 2.642265 4.659149 5.310059 18 H 4.927916 5.562225 3.717958 4.933150 6.011013 19 H 4.876860 4.760486 2.434265 5.610730 5.935014 11 12 13 14 15 11 O 0.000000 12 S 1.418247 0.000000 13 O 2.615926 1.412981 0.000000 14 C 2.536290 3.406087 4.405743 0.000000 15 H 3.043156 4.164972 5.154319 1.081561 0.000000 16 H 2.352059 3.187641 4.409591 1.082170 1.800579 17 C 3.121636 2.627045 3.268569 2.939656 4.019837 18 H 2.896301 2.711511 3.727934 2.711187 3.736417 19 H 3.898090 3.065140 3.415169 4.020227 5.099982 16 17 18 19 16 H 0.000000 17 C 2.704205 0.000000 18 H 2.098615 1.081138 0.000000 19 H 3.730284 1.080774 1.801858 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5567807 0.7627714 0.6572037 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2303921960 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.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) = -0.101477184104E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.64D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=7.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=3.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.17D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.15D-08 Max=9.32D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=1.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000129929 -0.000166987 -0.000324434 2 6 -0.000040334 0.000073753 -0.000023074 3 6 -0.000493148 0.000306335 0.000381283 4 6 -0.000745672 0.000296049 0.000448018 5 6 -0.000721746 0.000086711 0.000368608 6 6 -0.000213805 -0.000139415 -0.000085496 7 1 0.000048729 -0.000024077 -0.000058027 8 1 0.000015412 0.000008927 -0.000010895 9 1 -0.000088831 0.000005852 0.000052617 10 1 -0.000006703 -0.000026623 -0.000020898 11 8 0.002391248 -0.000374141 -0.000571067 12 16 0.001792872 -0.000853141 -0.001842412 13 8 0.000346221 -0.000534597 -0.000416572 14 6 -0.001169782 0.000544610 0.000810204 15 1 -0.000146112 0.000039570 0.000132762 16 1 -0.000081419 0.000046476 0.000033349 17 6 -0.000867862 0.000589527 0.000961289 18 1 -0.000071254 0.000057617 0.000053600 19 1 -0.000077742 0.000063553 0.000111144 ------------------------------------------------------------------- Cartesian Forces: Max 0.002391248 RMS 0.000603648 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 = 0.005744389 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 3.18847 # 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 -2.547564 -1.181020 -0.236374 2 6 0 -1.477648 -1.392989 0.555488 3 6 0 -0.569255 -0.303929 0.946924 4 6 0 -0.868437 1.050352 0.419211 5 6 0 -2.041389 1.190850 -0.456689 6 6 0 -2.835832 0.146439 -0.762638 7 1 0 -3.225147 -1.987602 -0.514958 8 1 0 -1.244281 -2.384610 0.943342 9 1 0 -2.236204 2.189357 -0.849612 10 1 0 -3.704885 0.252051 -1.409288 11 8 0 1.948275 1.103245 -0.506143 12 16 0 2.102044 -0.298705 -0.367359 13 8 0 1.805812 -1.426101 -1.164829 14 6 0 -0.092466 2.119272 0.679801 15 1 0 -0.271930 3.097892 0.255908 16 1 0 0.785509 2.093584 1.311841 17 6 0 0.501637 -0.563104 1.726727 18 1 0 1.145149 0.200839 2.140127 19 1 0 0.732996 -1.552610 2.094431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347849 0.000000 3 C 2.466412 1.471208 0.000000 4 C 2.868498 2.521829 1.483936 0.000000 5 C 2.435265 2.831700 2.524217 1.470632 0.000000 6 C 1.456777 2.439663 2.874510 2.466672 1.347419 7 H 1.089634 2.133817 3.467797 3.956756 3.392231 8 H 2.130470 1.090047 2.187443 3.494987 3.921655 9 H 3.439832 3.922106 3.496103 2.185871 1.090578 10 H 2.183760 3.395156 3.961442 3.467871 2.134480 11 O 5.050070 4.369805 3.229473 2.965291 3.990933 12 S 4.734394 3.855295 2.977113 3.355950 4.403952 13 O 4.458023 3.706980 3.370417 3.974118 4.706469 14 C 4.214120 3.777586 2.484066 1.346339 2.439647 15 H 4.871338 4.659562 3.484005 2.138904 2.697331 16 H 4.922334 4.224942 2.777880 2.149572 3.454560 17 C 3.678751 2.445011 1.349843 2.487959 3.782941 18 H 4.603631 3.454045 2.148884 2.781681 4.228191 19 H 4.041386 2.698290 2.138185 3.485163 4.661759 6 7 8 9 10 6 C 0.000000 7 H 2.183356 0.000000 8 H 3.442326 2.491603 0.000000 9 H 2.130876 4.305461 5.011963 0.000000 10 H 1.088376 2.458865 4.305974 2.494677 0.000000 11 O 4.885587 6.026418 4.945559 4.336759 5.787782 12 S 4.973632 5.590449 4.155337 5.024283 5.925316 13 O 4.917266 5.103740 3.829646 5.432200 5.765738 14 C 3.674066 5.301656 4.656295 2.634318 4.571693 15 H 4.040063 5.931103 5.610335 2.430223 4.759923 16 H 4.605318 6.006549 4.930523 3.716424 5.564119 17 C 4.223635 4.576381 2.641932 4.659329 5.309792 18 H 4.927191 5.562215 3.718362 4.932169 6.010307 19 H 4.877104 4.760780 2.434513 5.611226 5.935287 11 12 13 14 15 11 O 0.000000 12 S 1.417169 0.000000 13 O 2.617586 1.412351 0.000000 14 C 2.569708 3.429144 4.424454 0.000000 15 H 3.080365 4.190594 5.177067 1.081476 0.000000 16 H 2.374418 3.205623 4.423018 1.082116 1.800501 17 C 3.139298 2.648850 3.287359 2.940094 4.020523 18 H 2.908967 2.729959 3.742478 2.710097 3.735145 19 H 3.910684 3.083339 3.433615 4.020607 5.100707 16 17 18 19 16 H 0.000000 17 C 2.703832 0.000000 18 H 2.097113 1.081025 0.000000 19 H 3.729602 1.080673 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): 1.5500513 0.7583914 0.6540954 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8318581518 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.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) = -0.104363538796E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.11D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.56D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.01D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.05D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.12D-08 Max=9.08D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-09 Max=1.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000126608 -0.000153353 -0.000303006 2 6 -0.000027061 0.000074118 -0.000030927 3 6 -0.000459142 0.000291463 0.000342236 4 6 -0.000703821 0.000275398 0.000410266 5 6 -0.000698928 0.000080862 0.000360690 6 6 -0.000217042 -0.000125881 -0.000057490 7 1 0.000047706 -0.000021323 -0.000054015 8 1 0.000016348 0.000009270 -0.000011579 9 1 -0.000086480 0.000004488 0.000052675 10 1 -0.000009068 -0.000024311 -0.000015779 11 8 0.002194924 -0.000368129 -0.000485774 12 16 0.001654140 -0.000817839 -0.001590162 13 8 0.000315271 -0.000459197 -0.000413120 14 6 -0.001054811 0.000489009 0.000689433 15 1 -0.000128642 0.000034979 0.000110068 16 1 -0.000075543 0.000043956 0.000031501 17 6 -0.000763032 0.000552948 0.000821771 18 1 -0.000065883 0.000055262 0.000049921 19 1 -0.000065543 0.000058280 0.000093290 ------------------------------------------------------------------- Cartesian Forces: Max 0.002194924 RMS 0.000547059 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 = 0.005575142 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 3.45419 # 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 -2.546065 -1.182857 -0.239798 2 6 0 -1.477965 -1.392217 0.555010 3 6 0 -0.574232 -0.300599 0.950907 4 6 0 -0.876341 1.053801 0.423892 5 6 0 -2.049500 1.191920 -0.452485 6 6 0 -2.838564 0.144966 -0.763234 7 1 0 -3.219373 -1.991499 -0.522660 8 1 0 -1.241957 -2.383696 0.941662 9 1 0 -2.248205 2.190825 -0.842421 10 1 0 -3.706742 0.248634 -1.411409 11 8 0 1.967034 1.100125 -0.510121 12 16 0 2.109137 -0.302335 -0.373927 13 8 0 1.808497 -1.429905 -1.168489 14 6 0 -0.104626 2.124613 0.687471 15 1 0 -0.289308 3.104612 0.269244 16 1 0 0.776356 2.098672 1.315229 17 6 0 0.492934 -0.556728 1.735872 18 1 0 1.136986 0.208607 2.145586 19 1 0 0.724904 -1.544983 2.106271 --------------------------------------------------------------------- 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 2.522330 1.484390 0.000000 5 C 2.435442 2.831866 2.524587 1.470855 0.000000 6 C 1.456933 2.439658 2.874718 2.466894 1.347331 7 H 1.089614 2.133780 3.468042 3.957223 3.392298 8 H 2.130390 1.090060 2.187518 3.495447 3.921837 9 H 3.440001 3.922279 3.496484 2.185950 1.090571 10 H 2.183806 3.395091 3.961667 3.468110 2.134426 11 O 5.064893 4.383411 3.248794 2.993210 4.017996 12 S 4.739643 3.862392 2.992601 3.374715 4.419642 13 O 4.459340 3.711159 3.382982 3.989089 4.719192 14 C 4.214239 3.777790 2.484266 1.345978 2.439663 15 H 4.871803 4.660047 3.484438 2.138773 2.697695 16 H 4.921893 4.224477 2.777287 2.148871 3.454342 17 C 3.678428 2.444774 1.349303 2.487974 3.782943 18 H 4.603379 3.454061 2.148213 2.780660 4.227360 19 H 4.041586 2.698588 2.138016 3.485408 4.662102 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 4.305957 2.494632 0.000000 11 O 4.906136 6.037973 4.954018 4.366725 5.807675 12 S 4.983110 5.591817 4.158445 5.042000 5.933328 13 O 4.923376 5.100193 3.829846 5.447278 5.770127 14 C 3.673958 5.301740 4.656499 2.634366 4.571634 15 H 4.040325 5.931505 5.610812 2.430655 4.760259 16 H 4.604848 6.006097 4.929986 3.716438 5.563755 17 C 4.223363 4.576108 2.641671 4.659452 5.309545 18 H 4.926488 5.562182 3.718714 4.931216 6.009618 19 H 4.877324 4.761090 2.434809 5.611633 5.935538 11 12 13 14 15 11 O 0.000000 12 S 1.416205 0.000000 13 O 2.619090 1.411781 0.000000 14 C 2.602993 3.452157 4.442884 0.000000 15 H 3.117123 4.215862 5.199010 1.081397 0.000000 16 H 2.397230 3.224033 4.436781 1.082073 1.800455 17 C 3.156361 2.669846 3.305822 2.940376 4.020984 18 H 2.921739 2.748470 3.757491 2.709017 3.733874 19 H 3.922370 3.100267 3.451299 4.020827 5.101179 16 17 18 19 16 H 0.000000 17 C 2.703409 0.000000 18 H 2.095684 1.080928 0.000000 19 H 3.728890 1.080580 1.801787 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5436796 0.7539985 0.6509211 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4374136552 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.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) = -0.106978621279E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.50D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.94D-08 Max=6.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.10D-08 Max=8.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-09 Max=1.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000119642 -0.000139044 -0.000278372 2 6 -0.000012823 0.000072880 -0.000040884 3 6 -0.000422239 0.000274844 0.000301472 4 6 -0.000659289 0.000255442 0.000370982 5 6 -0.000671795 0.000074360 0.000347954 6 6 -0.000220321 -0.000112860 -0.000029974 7 1 0.000045860 -0.000018479 -0.000049414 8 1 0.000017389 0.000009485 -0.000012683 9 1 -0.000083357 0.000002910 0.000051766 10 1 -0.000011407 -0.000022118 -0.000010832 11 8 0.002012209 -0.000361284 -0.000409544 12 16 0.001521863 -0.000780157 -0.001361791 13 8 0.000286185 -0.000391073 -0.000405691 14 6 -0.000952936 0.000441629 0.000583776 15 1 -0.000113973 0.000031076 0.000091254 16 1 -0.000069971 0.000041639 0.000028838 17 6 -0.000669380 0.000515131 0.000699283 18 1 -0.000060678 0.000052419 0.000046051 19 1 -0.000054978 0.000053201 0.000077810 ------------------------------------------------------------------- Cartesian Forces: Max 0.002012209 RMS 0.000495220 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 = 0.005556646 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 3.71991 # 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 -2.544528 -1.184694 -0.243247 2 6 0 -1.478114 -1.391385 0.554353 3 6 0 -0.579265 -0.297125 0.954748 4 6 0 -0.884502 1.057314 0.428539 5 6 0 -2.058053 1.193030 -0.448019 6 6 0 -2.841637 0.143488 -0.763546 7 1 0 -3.213393 -1.995469 -0.530439 8 1 0 -1.239228 -2.382727 0.939618 9 1 0 -2.260937 2.192341 -0.834729 10 1 0 -3.709125 0.245202 -1.412986 11 8 0 1.986013 1.096799 -0.513807 12 16 0 2.116336 -0.306175 -0.380117 13 8 0 1.811187 -1.433472 -1.172435 14 6 0 -0.116757 2.129968 0.694634 15 1 0 -0.306374 3.111103 0.281495 16 1 0 0.766903 2.104063 1.318559 17 6 0 0.484529 -0.550183 1.744462 18 1 0 1.128624 0.216623 2.151128 19 1 0 0.717408 -1.537265 2.117162 --------------------------------------------------------------------- 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 2.522763 1.484780 0.000000 5 C 2.435603 2.832010 2.524902 1.471053 0.000000 6 C 1.457070 2.439649 2.874891 2.467088 1.347256 7 H 1.089594 2.133748 3.468253 3.957633 3.392363 8 H 2.130319 1.090071 2.187582 3.495843 3.921996 9 H 3.440151 3.922429 3.496811 2.186024 1.090563 10 H 2.183845 3.395033 3.961856 3.468319 2.134379 11 O 5.079785 4.396840 3.268078 3.021495 4.045746 12 S 4.744911 3.869236 3.008024 3.393826 4.435962 13 O 4.460665 3.715248 3.395652 4.004232 4.732263 14 C 4.214342 3.777949 2.484422 1.345669 2.439701 15 H 4.872223 4.660453 3.484789 2.138668 2.698069 16 H 4.921457 4.224011 2.776730 2.148245 3.454151 17 C 3.678148 2.444575 1.348830 2.487960 3.782920 18 H 4.603126 3.454051 2.147591 2.779703 4.226565 19 H 4.041789 2.698883 2.137876 3.485599 4.662386 6 7 8 9 10 6 C 0.000000 7 H 2.183502 0.000000 8 H 3.442418 2.491659 0.000000 9 H 2.130745 4.305521 5.012329 0.000000 10 H 1.088418 2.458709 4.305943 2.494590 0.000000 11 O 4.927208 6.049481 4.962028 4.397702 5.828236 12 S 4.993066 5.593060 4.160958 5.060610 5.941955 13 O 4.929784 5.096509 3.829737 5.462853 5.774916 14 C 3.673875 5.301810 4.656648 2.634455 4.571598 15 H 4.040595 5.931869 5.611195 2.431131 4.760606 16 H 4.604408 6.005640 4.929446 3.716484 5.563409 17 C 4.223110 4.575877 2.641463 4.659532 5.309317 18 H 4.925814 5.562128 3.719019 4.930307 6.008955 19 H 4.877520 4.761400 2.435126 5.611965 5.935766 11 12 13 14 15 11 O 0.000000 12 S 1.415343 0.000000 13 O 2.620426 1.411270 0.000000 14 C 2.636173 3.475138 4.461056 0.000000 15 H 3.153564 4.240878 5.220263 1.081326 0.000000 16 H 2.420408 3.242795 4.450813 1.082038 1.800432 17 C 3.172820 2.690013 3.323930 2.940559 4.021295 18 H 2.934571 2.766964 3.772901 2.707994 3.732661 19 H 3.933147 3.115923 3.468223 4.020946 5.101482 16 17 18 19 16 H 0.000000 17 C 2.702989 0.000000 18 H 2.094384 1.080846 0.000000 19 H 3.728201 1.080494 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): 1.5376816 0.7496014 0.6476833 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0476029934 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.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) = -0.109347344527E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.83D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=8.60D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109911 -0.000124601 -0.000252174 2 6 0.000001596 0.000070507 -0.000051891 3 6 -0.000384259 0.000257329 0.000260698 4 6 -0.000613798 0.000236342 0.000331626 5 6 -0.000641641 0.000067620 0.000331830 6 6 -0.000223516 -0.000100795 -0.000003778 7 1 0.000043375 -0.000015690 -0.000044541 8 1 0.000018452 0.000009649 -0.000014068 9 1 -0.000079664 0.000001244 0.000050138 10 1 -0.000013655 -0.000020095 -0.000006164 11 8 0.001843824 -0.000353380 -0.000341320 12 16 0.001397192 -0.000740586 -0.001159329 13 8 0.000259503 -0.000330913 -0.000394458 14 6 -0.000862697 0.000400607 0.000492488 15 1 -0.000101603 0.000027679 0.000075822 16 1 -0.000064739 0.000039424 0.000025778 17 6 -0.000586570 0.000477851 0.000592657 18 1 -0.000055772 0.000049313 0.000042123 19 1 -0.000045939 0.000048496 0.000064560 ------------------------------------------------------------------- Cartesian Forces: Max 0.001843824 RMS 0.000448239 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005668303 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 3.98562 # 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 -2.542989 -1.186518 -0.246670 2 6 0 -1.478067 -1.390503 0.553470 3 6 0 -0.584301 -0.293527 0.958385 4 6 0 -0.892874 1.060883 0.433100 5 6 0 -2.067022 1.194166 -0.443327 6 6 0 -2.845081 0.142016 -0.763529 7 1 0 -3.207288 -1.999475 -0.538187 8 1 0 -1.236040 -2.381720 0.937124 9 1 0 -2.274343 2.193875 -0.826615 10 1 0 -3.712094 0.241771 -1.413938 11 8 0 2.005203 1.093268 -0.517179 12 16 0 2.123625 -0.310216 -0.385917 13 8 0 1.813880 -1.436801 -1.176649 14 6 0 -0.128879 2.135354 0.701300 15 1 0 -0.323224 3.117419 0.292764 16 1 0 0.757190 2.109751 1.321761 17 6 0 0.476420 -0.543491 1.752497 18 1 0 1.120099 0.224862 2.156709 19 1 0 0.710492 -1.529473 2.127128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347550 0.000000 3 C 2.466992 1.471778 0.000000 4 C 2.869804 2.523139 1.485115 0.000000 5 C 2.435749 2.832134 2.525171 1.471228 0.000000 6 C 1.457190 2.439636 2.875032 2.467255 1.347192 7 H 1.089576 2.133722 3.468436 3.957992 3.392426 8 H 2.130256 1.090082 2.187639 3.496186 3.922134 9 H 3.440285 3.922557 3.497090 2.186095 1.090555 10 H 2.183880 3.394980 3.962014 3.468501 2.134340 11 O 5.094766 4.410054 3.287251 3.050070 4.074144 12 S 4.750219 3.875778 3.023291 3.413205 4.452863 13 O 4.462040 3.719189 3.408330 4.019481 4.745645 14 C 4.214428 3.778072 2.484545 1.345402 2.439755 15 H 4.872598 4.660793 3.485078 2.138583 2.698437 16 H 4.921031 4.223556 2.776218 2.147686 3.453984 17 C 3.677904 2.444405 1.348416 2.487929 3.782882 18 H 4.602873 3.454019 2.147018 2.778816 4.225811 19 H 4.041989 2.699168 2.137759 3.485751 4.662621 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 1.088438 2.458649 4.305932 2.494551 0.000000 11 O 4.948820 6.060987 4.969526 4.429628 5.849506 12 S 5.003513 5.594231 4.162801 5.080040 5.951230 13 O 4.936521 5.092776 3.829219 5.478859 5.780164 14 C 3.673809 5.301862 4.656755 2.634571 4.571577 15 H 4.040859 5.932193 5.611502 2.431626 4.760948 16 H 4.603995 6.005184 4.928917 3.716556 5.563084 17 C 4.222875 4.575678 2.641294 4.659580 5.309106 18 H 4.925171 5.562052 3.719280 4.929450 6.008320 19 H 4.877691 4.761703 2.435451 5.612233 5.935969 11 12 13 14 15 11 O 0.000000 12 S 1.414574 0.000000 13 O 2.621594 1.410813 0.000000 14 C 2.669258 3.498089 4.478984 0.000000 15 H 3.189792 4.265720 5.240927 1.081260 0.000000 16 H 2.443865 3.261833 4.465051 1.082010 1.800424 17 C 3.188665 2.709338 3.341661 2.940683 4.021507 18 H 2.947408 2.785376 3.788632 2.707054 3.731536 19 H 3.943020 3.130324 3.484393 4.021006 5.101673 16 17 18 19 16 H 0.000000 17 C 2.702603 0.000000 18 H 2.093239 1.080776 0.000000 19 H 3.727566 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): 1.5320718 0.7452081 0.6443853 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6629728880 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.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) = -0.111493912264E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.01D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.89D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.73D-08 Max=6.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=8.36D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098367 -0.000110475 -0.000225816 2 6 0.000015418 0.000067423 -0.000062941 3 6 -0.000346702 0.000239557 0.000221368 4 6 -0.000568702 0.000218222 0.000293452 5 6 -0.000609647 0.000060981 0.000313708 6 6 -0.000226320 -0.000089973 0.000020370 7 1 0.000040451 -0.000013055 -0.000039671 8 1 0.000019423 0.000009839 -0.000015570 9 1 -0.000075593 -0.000000403 0.000048036 10 1 -0.000015720 -0.000018273 -0.000001867 11 8 0.001689461 -0.000344398 -0.000280244 12 16 0.001280752 -0.000699664 -0.000982778 13 8 0.000235468 -0.000278583 -0.000379831 14 6 -0.000782454 0.000364486 0.000414127 15 1 -0.000091066 0.000024660 0.000063217 16 1 -0.000059838 0.000037243 0.000022567 17 6 -0.000513808 0.000442087 0.000500342 18 1 -0.000051225 0.000046087 0.000038225 19 1 -0.000038266 0.000044241 0.000053307 ------------------------------------------------------------------- Cartesian Forces: Max 0.001689461 RMS 0.000405949 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 = 0.005888797 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 4.25134 # 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 -2.541482 -1.188314 -0.250025 2 6 0 -1.477803 -1.389578 0.552326 3 6 0 -0.589296 -0.289824 0.961766 4 6 0 -0.901418 1.064497 0.437530 5 6 0 -2.076381 1.195317 -0.438440 6 6 0 -2.848921 0.140556 -0.763150 7 1 0 -3.201137 -2.003486 -0.545811 8 1 0 -1.232351 -2.380685 0.934113 9 1 0 -2.288365 2.195404 -0.818149 10 1 0 -3.715701 0.238352 -1.414199 11 8 0 2.024590 1.089533 -0.520208 12 16 0 2.130990 -0.314442 -0.391327 13 8 0 1.816574 -1.439894 -1.181104 14 6 0 -0.141001 2.140779 0.707476 15 1 0 -0.339930 3.123600 0.303142 16 1 0 0.747260 2.115721 1.324777 17 6 0 0.468609 -0.536673 1.759979 18 1 0 1.111443 0.233303 2.162288 19 1 0 0.704139 -1.521622 2.136202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347474 0.000000 3 C 2.467135 1.471919 0.000000 4 C 2.870139 2.523466 1.485405 0.000000 5 C 2.435881 2.832242 2.525400 1.471385 0.000000 6 C 1.457296 2.439621 2.875147 2.467401 1.347137 7 H 1.089560 2.133698 3.468594 3.958306 3.392485 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 5.109853 4.423017 3.306247 3.078865 4.103149 12 S 4.755587 3.881982 3.038325 3.432779 4.470297 13 O 4.463503 3.722934 3.420930 4.034778 4.759306 14 C 4.214496 3.778165 2.484645 1.345172 2.439818 15 H 4.872928 4.661075 3.485316 2.138512 2.698792 16 H 4.920617 4.223116 2.775753 2.147189 3.453842 17 C 3.677690 2.444257 1.348050 2.487888 3.782830 18 H 4.602620 3.453971 2.146492 2.778000 4.225101 19 H 4.042181 2.699439 2.137662 3.485873 4.662813 6 7 8 9 10 6 C 0.000000 7 H 2.183623 0.000000 8 H 3.442478 2.491701 0.000000 9 H 2.130645 4.305578 5.012602 0.000000 10 H 1.088456 2.458600 4.305921 2.494517 0.000000 11 O 4.970985 6.072532 4.976458 4.462432 5.871513 12 S 5.014458 5.595383 4.163918 5.100216 5.961178 13 O 4.943618 5.089073 3.828208 5.495240 5.785924 14 C 3.673753 5.301896 4.656828 2.634708 4.571565 15 H 4.041110 5.932474 5.611746 2.432127 4.761276 16 H 4.603611 6.004733 4.928403 3.716652 5.562780 17 C 4.222656 4.575505 2.641156 4.659602 5.308909 18 H 4.924558 5.561958 3.719505 4.928645 6.007712 19 H 4.877839 4.761992 2.435775 5.612446 5.936147 11 12 13 14 15 11 O 0.000000 12 S 1.413888 0.000000 13 O 2.622605 1.410407 0.000000 14 C 2.702241 3.520997 4.496672 0.000000 15 H 3.225877 4.290438 5.261081 1.081200 0.000000 16 H 2.467509 3.281069 4.479428 1.081987 1.800427 17 C 3.203884 2.727821 3.358986 2.940771 4.021654 18 H 2.960195 2.803649 3.804611 2.706208 3.730512 19 H 3.951991 3.143499 3.499815 4.021032 5.101791 16 17 18 19 16 H 0.000000 17 C 2.702266 0.000000 18 H 2.092260 1.080718 0.000000 19 H 3.727001 1.080344 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): 1.5268627 0.7408256 0.6410310 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2840558738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.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) = -0.113440961625E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=7.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.97D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.85D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.64D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=8.12D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000085935 -0.000097005 -0.000200384 2 6 0.000027940 0.000063980 -0.000073208 3 6 -0.000310722 0.000222014 0.000184596 4 6 -0.000525000 0.000201121 0.000257405 5 6 -0.000576838 0.000054685 0.000294814 6 6 -0.000228335 -0.000080499 0.000041902 7 1 0.000037279 -0.000010636 -0.000035008 8 1 0.000020206 0.000010110 -0.000017054 9 1 -0.000071318 -0.000001960 0.000045683 10 1 -0.000017518 -0.000016664 0.000001997 11 8 0.001548183 -0.000334459 -0.000225648 12 16 0.001172826 -0.000657889 -0.000830722 13 8 0.000214086 -0.000233502 -0.000362439 14 6 -0.000710595 0.000332179 0.000346931 15 1 -0.000081971 0.000021931 0.000052906 16 1 -0.000055233 0.000035065 0.000019333 17 6 -0.000450089 0.000408272 0.000420684 18 1 -0.000047053 0.000042824 0.000034419 19 1 -0.000031783 0.000040434 0.000043794 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548183 RMS 0.000368017 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 = 0.006209853 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 4.51706 # 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 -2.540039 -1.190074 -0.253281 2 6 0 -1.477311 -1.388616 0.550895 3 6 0 -0.594215 -0.286034 0.964852 4 6 0 -0.910099 1.068146 0.441794 5 6 0 -2.086104 1.196475 -0.433382 6 6 0 -2.853177 0.139116 -0.762383 7 1 0 -3.195006 -2.007477 -0.553243 8 1 0 -1.228139 -2.379631 0.930535 9 1 0 -2.302953 2.196911 -0.809380 10 1 0 -3.719981 0.234955 -1.413719 11 8 0 2.044154 1.085605 -0.522867 12 16 0 2.138415 -0.318838 -0.396353 13 8 0 1.819275 -1.442759 -1.185770 14 6 0 -0.153121 2.146242 0.713169 15 1 0 -0.356534 3.129670 0.312709 16 1 0 0.737164 2.121946 1.327546 17 6 0 0.461093 -0.529745 1.766911 18 1 0 1.102688 0.241924 2.167821 19 1 0 0.698326 -1.513723 2.144414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347407 0.000000 3 C 2.467258 1.472042 0.000000 4 C 2.870434 2.523750 1.485656 0.000000 5 C 2.436002 2.832335 2.525593 1.471526 0.000000 6 C 1.457390 2.439604 2.875239 2.467528 1.347089 7 H 1.089544 2.133678 3.468730 3.958580 3.392541 8 H 2.130151 1.090103 2.187736 3.496739 3.922359 9 H 3.440512 3.922759 3.497527 2.186227 1.090537 10 H 2.183939 3.394887 3.962252 3.468801 2.134277 11 O 5.125057 4.435701 3.325009 3.107810 4.132714 12 S 4.761035 3.887824 3.053067 3.452485 4.488218 13 O 4.465086 3.726447 3.433383 4.050072 4.773219 14 C 4.214547 3.778232 2.484728 1.344972 2.439889 15 H 4.873215 4.661307 3.485515 2.138452 2.699131 16 H 4.920217 4.222692 2.775334 2.146747 3.453723 17 C 3.677499 2.444129 1.347727 2.487842 3.782768 18 H 4.602370 3.453912 2.146009 2.777251 4.224431 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 2.130604 4.305606 5.012710 0.000000 10 H 1.088473 2.458560 4.305910 2.494487 0.000000 11 O 4.993701 6.084149 4.982784 4.496046 5.894275 12 S 5.025902 5.596561 4.164276 5.121068 5.971811 13 O 4.951099 5.085470 3.826644 5.511953 5.792240 14 C 3.673705 5.301909 4.656870 2.634862 4.571561 15 H 4.041344 5.932712 5.611934 2.432626 4.761587 16 H 4.603255 6.004286 4.927903 3.716770 5.562500 17 C 4.222450 4.575354 2.641043 4.659600 5.308724 18 H 4.923975 5.561849 3.719702 4.927889 6.007130 19 H 4.877962 4.762266 2.436097 5.612609 5.936297 11 12 13 14 15 11 O 0.000000 12 S 1.413276 0.000000 13 O 2.623477 1.410045 0.000000 14 C 2.735096 3.543839 4.514115 0.000000 15 H 3.261854 4.315060 5.280784 1.081146 0.000000 16 H 2.491236 3.300417 4.493866 1.081969 1.800438 17 C 3.218466 2.745470 3.375882 2.940840 4.021758 18 H 2.972871 2.821732 3.820762 2.705457 3.729591 19 H 3.960069 3.155487 3.514496 4.021041 5.101860 16 17 18 19 16 H 0.000000 17 C 2.701984 0.000000 18 H 2.091448 1.080669 0.000000 19 H 3.726509 1.080278 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): 1.5220644 0.7364603 0.6376248 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9113529246 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.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) = -0.115209096683E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=7.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.81D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.56D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=8.03D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073400 -0.000084408 -0.000176628 2 6 0.000038622 0.000060438 -0.000082108 3 6 -0.000277094 0.000205033 0.000151113 4 6 -0.000483358 0.000185046 0.000224105 5 6 -0.000544046 0.000048870 0.000276107 6 6 -0.000229212 -0.000072354 0.000060502 7 1 0.000034028 -0.000008452 -0.000030693 8 1 0.000020718 0.000010494 -0.000018405 9 1 -0.000066980 -0.000003394 0.000043266 10 1 -0.000018968 -0.000015270 0.000005386 11 8 0.001418723 -0.000323722 -0.000176998 12 16 0.001073430 -0.000615759 -0.000700898 13 8 0.000195226 -0.000194841 -0.000343016 14 6 -0.000645687 0.000302896 0.000289124 15 1 -0.000073995 0.000019437 0.000044410 16 1 -0.000050873 0.000032871 0.000016114 17 6 -0.000394375 0.000376504 0.000352105 18 1 -0.000043239 0.000039571 0.000030749 19 1 -0.000026321 0.000037040 0.000035764 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418723 RMS 0.000334027 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 = 0.006623160 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 4.78277 # 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 -2.538683 -1.191789 -0.256413 2 6 0 -1.476587 -1.387621 0.549161 3 6 0 -0.599034 -0.282171 0.967613 4 6 0 -0.918885 1.071822 0.445865 5 6 0 -2.096172 1.197631 -0.428168 6 6 0 -2.857858 0.137698 -0.761212 7 1 0 -3.188947 -2.011426 -0.560435 8 1 0 -1.223398 -2.378559 0.926363 9 1 0 -2.318064 2.198382 -0.800340 10 1 0 -3.724957 0.231584 -1.412467 11 8 0 2.063872 1.081491 -0.525130 12 16 0 2.145892 -0.323383 -0.401008 13 8 0 1.821984 -1.445402 -1.190616 14 6 0 -0.165224 2.151736 0.718376 15 1 0 -0.373059 3.135646 0.321521 16 1 0 0.726960 2.128391 1.330002 17 6 0 0.453867 -0.522725 1.773299 18 1 0 1.093863 0.250703 2.173267 19 1 0 0.693034 -1.505787 2.151797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347348 0.000000 3 C 2.467364 1.472149 0.000000 4 C 2.870692 2.523997 1.485874 0.000000 5 C 2.436112 2.832417 2.525755 1.471654 0.000000 6 C 1.457474 2.439587 2.875310 2.467637 1.347048 7 H 1.089530 2.133661 3.468847 3.958817 3.392594 8 H 2.130108 1.090112 2.187779 3.496961 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 5.140382 4.448086 3.343489 3.136839 4.162794 12 S 4.766579 3.893299 3.067480 3.472268 4.506587 13 O 4.466819 3.729710 3.445633 4.065322 4.787368 14 C 4.214580 3.778274 2.484796 1.344798 2.439967 15 H 4.873462 4.661495 3.485680 2.138400 2.699455 16 H 4.919831 4.222283 2.774958 2.146355 3.453628 17 C 3.677328 2.444016 1.347441 2.487793 3.782695 18 H 4.602122 3.453844 2.145566 2.776565 4.223797 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 3.442516 2.491734 0.000000 9 H 2.130569 4.305632 5.012802 0.000000 10 H 1.088490 2.458528 4.305900 2.494462 0.000000 11 O 5.016961 6.095858 4.988479 4.530402 5.917791 12 S 5.037842 5.597804 4.163865 5.142534 5.983135 13 O 4.958983 5.082021 3.824491 5.528966 5.799143 14 C 3.673663 5.301903 4.656883 2.635032 4.571562 15 H 4.041562 5.932909 5.612073 2.433122 4.761881 16 H 4.602928 6.003845 4.927415 3.716910 5.562246 17 C 4.222254 4.575220 2.640954 4.659576 5.308546 18 H 4.923417 5.561727 3.719877 4.927174 6.006570 19 H 4.878062 4.762525 2.436417 5.612725 5.936420 11 12 13 14 15 11 O 0.000000 12 S 1.412730 0.000000 13 O 2.624227 1.409724 0.000000 14 C 2.767779 3.566579 4.531296 0.000000 15 H 3.297726 4.339590 5.300072 1.081095 0.000000 16 H 2.514925 3.319783 4.508279 1.081953 1.800454 17 C 3.232399 2.762299 3.392325 2.940898 4.021833 18 H 2.985377 2.839583 3.837009 2.704799 3.728769 19 H 3.967259 3.166336 3.528441 4.021041 5.101897 16 17 18 19 16 H 0.000000 17 C 2.701760 0.000000 18 H 2.090796 1.080629 0.000000 19 H 3.726090 1.080218 1.801771 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5176841 0.7321173 0.6341714 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.5453180495 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.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) = -0.116816698446E-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=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.48D-08 Max=6.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.09D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061343 -0.000072779 -0.000154982 2 6 0.000047158 0.000056973 -0.000089315 3 6 -0.000246286 0.000188798 0.000121289 4 6 -0.000444155 0.000169953 0.000193869 5 6 -0.000511892 0.000043591 0.000258253 6 6 -0.000228714 -0.000065426 0.000076079 7 1 0.000030833 -0.000006499 -0.000026799 8 1 0.000020914 0.000011001 -0.000019557 9 1 -0.000062681 -0.000004702 0.000040922 10 1 -0.000020028 -0.000014072 0.000008302 11 8 0.001299722 -0.000312346 -0.000133820 12 16 0.000982383 -0.000573754 -0.000590673 13 8 0.000178669 -0.000161690 -0.000322292 14 6 -0.000586499 0.000276060 0.000239034 15 1 -0.000066893 0.000017139 0.000037345 16 1 -0.000046722 0.000030664 0.000012927 17 6 -0.000345673 0.000346721 0.000293164 18 1 -0.000039751 0.000036365 0.000027260 19 1 -0.000021728 0.000034004 0.000028994 ------------------------------------------------------------------- Cartesian Forces: Max 0.001299722 RMS 0.000303535 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 = 0.007143143 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 5.04849 # 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 -2.537436 -1.193455 -0.259412 2 6 0 -1.475639 -1.386594 0.547119 3 6 0 -0.603736 -0.278250 0.970034 4 6 0 -0.927752 1.075514 0.449724 5 6 0 -2.106568 1.198781 -0.422805 6 6 0 -2.862968 0.136306 -0.759628 7 1 0 -3.183001 -2.015317 -0.567363 8 1 0 -1.218136 -2.377468 0.921586 9 1 0 -2.333666 2.199810 -0.791042 10 1 0 -3.730637 0.228245 -1.410429 11 8 0 2.083714 1.077205 -0.526972 12 16 0 2.153412 -0.328059 -0.405308 13 8 0 1.824710 -1.447831 -1.195612 14 6 0 -0.177288 2.157248 0.723088 15 1 0 -0.389507 3.141531 0.329620 16 1 0 0.716717 2.135016 1.332067 17 6 0 0.446927 -0.515632 1.779149 18 1 0 1.084997 0.259613 2.178588 19 1 0 0.688237 -1.497825 2.158382 --------------------------------------------------------------------- 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 2.524211 1.486064 0.000000 5 C 2.436214 2.832488 2.525891 1.471770 0.000000 6 C 1.457550 2.439568 2.875364 2.467732 1.347013 7 H 1.089517 2.133647 3.468948 3.959021 3.392644 8 H 2.130069 1.090122 2.187819 3.497151 3.922532 9 H 3.440697 3.922904 3.497831 2.186351 1.090518 10 H 2.183987 3.394807 3.962405 3.469034 2.134232 11 O 5.155823 4.460153 3.361647 3.165891 4.193340 12 S 4.772237 3.898413 3.081544 3.492086 4.525370 13 O 4.468724 3.732715 3.457642 4.080496 4.801743 14 C 4.214595 3.778292 2.484852 1.344646 2.440051 15 H 4.873670 4.661642 3.485818 2.138354 2.699763 16 H 4.919455 4.221884 2.774620 2.146009 3.453556 17 C 3.677172 2.443918 1.347186 2.487742 3.782612 18 H 4.601877 3.453773 2.145162 2.775937 4.223194 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 3.442530 2.491750 0.000000 9 H 2.130538 4.305659 5.012881 0.000000 10 H 1.088506 2.458503 4.305891 2.494441 0.000000 11 O 5.040742 6.107669 4.993526 4.565438 5.942046 12 S 5.050272 5.599144 4.162700 5.164569 5.995146 13 O 4.967283 5.078770 3.821736 5.546264 5.806656 14 C 3.673626 5.301875 4.656867 2.635217 4.571568 15 H 4.041763 5.933066 5.612165 2.433614 4.762159 16 H 4.602627 6.003408 4.926933 3.717072 5.562016 17 C 4.222063 4.575102 2.640887 4.659528 5.308371 18 H 4.922880 5.561597 3.720037 4.926491 6.006027 19 H 4.878137 4.762769 2.436739 5.612798 5.936512 11 12 13 14 15 11 O 0.000000 12 S 1.412241 0.000000 13 O 2.624875 1.409438 0.000000 14 C 2.800228 3.589177 4.548186 0.000000 15 H 3.333469 4.364013 5.318960 1.081049 0.000000 16 H 2.538439 3.339057 4.522566 1.081940 1.800473 17 C 3.245673 2.778332 3.408296 2.940951 4.021890 18 H 2.997656 2.857164 3.853280 2.704230 3.728041 19 H 3.973570 3.176098 3.541658 4.021039 5.101913 16 17 18 19 16 H 0.000000 17 C 2.701593 0.000000 18 H 2.090302 1.080597 0.000000 19 H 3.725740 1.080162 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): 1.5137272 0.7278003 0.6306761 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.1863491454 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.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) = -0.118279934036E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.20D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.75D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.42D-08 Max=6.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.89D-09 Max=8.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050134 -0.000062150 -0.000135608 2 6 0.000053457 0.000053674 -0.000094745 3 6 -0.000218477 0.000173403 0.000095190 4 6 -0.000407550 0.000155781 0.000166737 5 6 -0.000480781 0.000038844 0.000241655 6 6 -0.000226749 -0.000059550 0.000088740 7 1 0.000027782 -0.000004755 -0.000023348 8 1 0.000020783 0.000011620 -0.000020479 9 1 -0.000058488 -0.000005900 0.000038743 10 1 -0.000020688 -0.000013052 0.000010771 11 8 0.001189895 -0.000300438 -0.000095657 12 16 0.000899309 -0.000532318 -0.000497355 13 8 0.000164182 -0.000133182 -0.000300927 14 6 -0.000532035 0.000251268 0.000195242 15 1 -0.000060472 0.000015011 0.000031391 16 1 -0.000042751 0.000028447 0.000009773 17 6 -0.000303114 0.000318795 0.000242631 18 1 -0.000036560 0.000033228 0.000023959 19 1 -0.000017877 0.000031276 0.000023287 ------------------------------------------------------------------- Cartesian Forces: Max 0.001189895 RMS 0.000276111 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 = 0.007786360 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 5.31421 # 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 -2.536311 -1.195066 -0.262271 2 6 0 -1.474478 -1.385536 0.544768 3 6 0 -0.608313 -0.274284 0.972107 4 6 0 -0.936678 1.079213 0.453360 5 6 0 -2.117281 1.199923 -0.417287 6 6 0 -2.868508 0.134941 -0.757627 7 1 0 -3.177199 -2.019140 -0.574017 8 1 0 -1.212378 -2.376354 0.916208 9 1 0 -2.349738 2.201191 -0.781477 10 1 0 -3.737021 0.224938 -1.407598 11 8 0 2.103649 1.072757 -0.528368 12 16 0 2.160974 -0.332845 -0.409271 13 8 0 1.827459 -1.450053 -1.200732 14 6 0 -0.189282 2.162761 0.727286 15 1 0 -0.405862 3.147324 0.337025 16 1 0 0.706515 2.141777 1.333654 17 6 0 0.440264 -0.508484 1.784471 18 1 0 1.076117 0.268629 2.183747 19 1 0 0.683910 -1.489850 2.164202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347250 0.000000 3 C 2.467531 1.472325 0.000000 4 C 2.871115 2.524395 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 1.089504 2.133634 3.469035 3.959195 3.392692 8 H 2.130036 1.090131 2.187857 3.497311 3.922604 9 H 3.440777 3.922960 3.497942 2.186411 1.090508 10 H 2.184008 3.394770 3.962453 3.469131 2.134215 11 O 5.171370 4.471892 3.379450 3.194906 4.224306 12 S 4.778025 3.903185 3.095252 3.511907 4.544546 13 O 4.470819 3.735468 3.469388 4.095566 4.816340 14 C 4.214591 3.778287 2.484897 1.344512 2.440140 15 H 4.873840 4.661750 3.485931 2.138312 2.700057 16 H 4.919087 4.221493 2.774317 2.145703 3.453506 17 C 3.677030 2.443833 1.346959 2.487691 3.782516 18 H 4.601635 3.453700 2.144791 2.775362 4.222615 19 H 4.042833 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 3.442541 2.491765 0.000000 9 H 2.130512 4.305685 5.012948 0.000000 10 H 1.088521 2.458484 4.305882 2.494426 0.000000 11 O 5.065018 6.119581 4.997920 4.601096 5.967015 12 S 5.063187 5.600609 4.160809 5.187137 6.007838 13 O 4.976008 5.075750 3.818387 5.563842 5.814794 14 C 3.673592 5.301824 4.656821 2.635416 4.571580 15 H 4.041947 5.933182 5.612213 2.434105 4.762422 16 H 4.602351 6.002972 4.926451 3.717256 5.561811 17 C 4.221875 4.574996 2.640842 4.659457 5.308194 18 H 4.922359 5.561461 3.720188 4.925833 6.005495 19 H 4.878186 4.762999 2.437066 5.612827 5.936572 11 12 13 14 15 11 O 0.000000 12 S 1.411803 0.000000 13 O 2.625438 1.409182 0.000000 14 C 2.832368 3.611580 4.564748 0.000000 15 H 3.369032 4.388300 5.337443 1.081006 0.000000 16 H 2.561623 3.358123 4.536614 1.081930 1.800494 17 C 3.258281 2.793599 3.423785 2.941006 4.021934 18 H 3.009653 2.874444 3.869507 2.703747 3.727402 19 H 3.979013 3.184830 3.554162 4.021039 5.101917 16 17 18 19 16 H 0.000000 17 C 2.701482 0.000000 18 H 2.089963 1.080572 0.000000 19 H 3.725457 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): 1.5101973 0.7235120 0.6271438 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8347873422 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.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) = -0.119612910418E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-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 0.000039953 -0.000052469 -0.000118483 2 6 0.000057597 0.000050569 -0.000098503 3 6 -0.000193636 0.000158856 0.000072667 4 6 -0.000373523 0.000142456 0.000142562 5 6 -0.000450948 0.000034595 0.000226491 6 6 -0.000223389 -0.000054557 0.000098773 7 1 0.000024929 -0.000003192 -0.000020327 8 1 0.000020341 0.000012331 -0.000021164 9 1 -0.000054435 -0.000007016 0.000036776 10 1 -0.000020961 -0.000012185 0.000012842 11 8 0.001088115 -0.000288090 -0.000062051 12 16 0.000823720 -0.000491842 -0.000418402 13 8 0.000151539 -0.000108516 -0.000279473 14 6 -0.000481521 0.000228207 0.000156566 15 1 -0.000054594 0.000013038 0.000026307 16 1 -0.000038946 0.000026239 0.000006644 17 6 -0.000265942 0.000292585 0.000199403 18 1 -0.000033637 0.000030180 0.000020884 19 1 -0.000014664 0.000028810 0.000018486 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088115 RMS 0.000251363 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 45 Maximum DWI gradient std dev = 0.008569233 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 5.57992 # 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 -2.535323 -1.196621 -0.264992 2 6 0 -1.473121 -1.384447 0.542114 3 6 0 -0.612762 -0.270284 0.973832 4 6 0 -0.945645 1.082911 0.456764 5 6 0 -2.128303 1.201055 -0.411605 6 6 0 -2.874476 0.133603 -0.755207 7 1 0 -3.171563 -2.022883 -0.580402 8 1 0 -1.206154 -2.375212 0.910237 9 1 0 -2.366268 2.202527 -0.771625 10 1 0 -3.744106 0.221667 -1.403973 11 8 0 2.123639 1.068162 -0.529296 12 16 0 2.168577 -0.337723 -0.412915 13 8 0 1.830243 -1.452070 -1.205953 14 6 0 -0.201166 2.168256 0.730941 15 1 0 -0.422097 3.153016 0.343736 16 1 0 0.696439 2.148625 1.334660 17 6 0 0.433866 -0.501298 1.789277 18 1 0 1.067243 0.277722 2.188716 19 1 0 0.680023 -1.481875 2.169290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347209 0.000000 3 C 2.467595 1.472398 0.000000 4 C 2.871284 2.524553 1.486373 0.000000 5 C 2.436393 2.832607 2.526092 1.471973 0.000000 6 C 1.457680 2.439531 2.875422 2.467883 1.346956 7 H 1.089493 2.133624 3.469108 3.959341 3.392737 8 H 2.130007 1.090139 2.187895 3.497444 3.922667 9 H 3.440852 3.923009 3.498027 2.186470 1.090498 10 H 2.184028 3.394735 3.962485 3.469217 2.134201 11 O 5.187005 4.483290 3.396870 3.223824 4.255646 12 S 4.783958 3.907642 3.108611 3.531702 4.564101 13 O 4.473122 3.737983 3.480856 4.110512 4.831164 14 C 4.214566 3.778256 2.484931 1.344395 2.440235 15 H 4.873973 4.661820 3.486023 2.138274 2.700339 16 H 4.918723 4.221103 2.774044 2.145434 3.453476 17 C 3.676897 2.443760 1.346755 2.487641 3.782406 18 H 4.601397 3.453629 2.144452 2.774835 4.222053 19 H 4.042962 2.700597 2.137374 3.486211 4.663243 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 4.305874 2.494415 0.000000 11 O 5.089753 6.131585 5.001660 4.637324 5.992665 12 S 5.076583 5.602224 4.158233 5.210217 6.021206 13 O 4.985169 5.072988 3.814467 5.581705 5.823570 14 C 3.673559 5.301748 4.656743 2.635630 4.571596 15 H 4.042115 5.933256 5.612217 2.434597 4.762671 16 H 4.602096 6.002531 4.925961 3.717460 5.561628 17 C 4.221685 4.574901 2.640820 4.659360 5.308010 18 H 4.921850 5.561320 3.720337 4.925190 6.004968 19 H 4.878208 4.763215 2.437402 5.612815 5.936597 11 12 13 14 15 11 O 0.000000 12 S 1.411410 0.000000 13 O 2.625932 1.408953 0.000000 14 C 2.864109 3.633734 4.580933 0.000000 15 H 3.404346 4.412411 5.355501 1.080967 0.000000 16 H 2.584305 3.376853 4.550300 1.081922 1.800515 17 C 3.270217 2.808136 3.438784 2.941064 4.021973 18 H 3.021318 2.891400 3.885631 2.703348 3.726849 19 H 3.983602 3.192594 3.565973 4.021045 5.101914 16 17 18 19 16 H 0.000000 17 C 2.701428 0.000000 18 H 2.089781 1.080552 0.000000 19 H 3.725239 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): 1.5070979 0.7192539 0.6235795 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4909264236 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.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) = -0.120827921857E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.23D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.10D-05 Max=7.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.30D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.69D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030820 -0.000043662 -0.000103438 2 6 0.000059790 0.000047640 -0.000100797 3 6 -0.000171604 0.000145145 0.000053426 4 6 -0.000341962 0.000129911 0.000121051 5 6 -0.000422486 0.000030800 0.000212801 6 6 -0.000218803 -0.000050281 0.000106544 7 1 0.000022295 -0.000001781 -0.000017706 8 1 0.000019626 0.000013106 -0.000021639 9 1 -0.000050530 -0.000008086 0.000035040 10 1 -0.000020890 -0.000011452 0.000014577 11 8 0.000993484 -0.000275357 -0.000032543 12 16 0.000755022 -0.000452659 -0.000351548 13 8 0.000140546 -0.000087007 -0.000258339 14 6 -0.000434370 0.000206653 0.000122064 15 1 -0.000049155 0.000011208 0.000021911 16 1 -0.000035317 0.000024050 0.000003546 17 6 -0.000233511 0.000267958 0.000162541 18 1 -0.000030958 0.000027246 0.000018051 19 1 -0.000011997 0.000026567 0.000014459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993484 RMS 0.000228950 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 = 0.009518028 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 5.84564 # 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 -2.534481 -1.198117 -0.267577 2 6 0 -1.471587 -1.383327 0.539161 3 6 0 -0.617086 -0.266262 0.975211 4 6 0 -0.954635 1.086596 0.459931 5 6 0 -2.139632 1.202176 -0.405742 6 6 0 -2.880871 0.132294 -0.752365 7 1 0 -3.166112 -2.026539 -0.586530 8 1 0 -1.199498 -2.374039 0.903684 9 1 0 -2.383251 2.203818 -0.761450 10 1 0 -3.751887 0.218435 -1.399549 11 8 0 2.143644 1.063433 -0.529732 12 16 0 2.176226 -0.342675 -0.416255 13 8 0 1.833072 -1.453884 -1.211257 14 6 0 -0.212895 2.173711 0.734012 15 1 0 -0.438168 3.158594 0.349738 16 1 0 0.686584 2.155510 1.334970 17 6 0 0.427718 -0.494095 1.793581 18 1 0 1.058392 0.286863 2.193474 19 1 0 0.676543 -1.473916 2.173681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347172 0.000000 3 C 2.467647 1.472463 0.000000 4 C 2.871427 2.524685 1.486499 0.000000 5 C 2.436473 2.832658 2.526161 1.472062 0.000000 6 C 1.457738 2.439514 2.875429 2.467942 1.346934 7 H 1.089482 2.133616 3.469170 3.959459 3.392779 8 H 2.129982 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 5.202710 4.494337 3.413879 3.252585 4.287316 12 S 4.790057 3.911817 3.121635 3.551452 4.584027 13 O 4.475652 3.740282 3.492042 4.125314 4.846223 14 C 4.214518 3.778199 2.484958 1.344291 2.440334 15 H 4.874068 4.661854 3.486097 2.138237 2.700611 16 H 4.918356 4.220708 2.773799 2.145197 3.453464 17 C 3.676771 2.443699 1.346571 2.487591 3.782280 18 H 4.601160 3.453561 2.144140 2.774351 4.221502 19 H 4.043078 2.700801 2.137342 3.486244 4.663232 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 5.114913 6.143669 5.004747 4.674072 6.018962 12 S 5.090461 5.604013 4.155019 5.233796 6.035250 13 O 4.994777 5.070508 3.810005 5.599865 5.832999 14 C 3.673526 5.301643 4.656629 2.635860 4.571614 15 H 4.042266 5.933286 5.612175 2.435094 4.762906 16 H 4.601858 6.002079 4.925456 3.717687 5.561464 17 C 4.221489 4.574815 2.640821 4.659235 5.307814 18 H 4.921346 5.561176 3.720487 4.924551 6.004439 19 H 4.878201 4.763418 2.437753 5.612759 5.936583 11 12 13 14 15 11 O 0.000000 12 S 1.411056 0.000000 13 O 2.626369 1.408746 0.000000 14 C 2.895349 3.655573 4.596683 0.000000 15 H 3.439320 4.436292 5.373098 1.080930 0.000000 16 H 2.606294 3.395107 4.563488 1.081917 1.800535 17 C 3.281475 2.821982 3.453297 2.941132 4.022012 18 H 3.032603 2.908016 3.901605 2.703034 3.726378 19 H 3.987351 3.199457 3.577117 4.021060 5.101911 16 17 18 19 16 H 0.000000 17 C 2.701433 0.000000 18 H 2.089763 1.080536 0.000000 19 H 3.725086 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): 1.5044333 0.7150267 0.6199879 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1550327958 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.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) = -0.121935746087E-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 0.000022664 -0.000035625 -0.000090253 2 6 0.000060308 0.000044845 -0.000101904 3 6 -0.000152124 0.000132203 0.000037098 4 6 -0.000312698 0.000118115 0.000101885 5 6 -0.000395396 0.000027423 0.000200523 6 6 -0.000213240 -0.000046618 0.000112457 7 1 0.000019876 -0.000000501 -0.000015434 8 1 0.000018678 0.000013931 -0.000021939 9 1 -0.000046774 -0.000009131 0.000033544 10 1 -0.000020520 -0.000010831 0.000016046 11 8 0.000905305 -0.000262286 -0.000006681 12 16 0.000692615 -0.000415009 -0.000294797 13 8 0.000131025 -0.000068111 -0.000237855 14 6 -0.000390162 0.000186417 0.000090984 15 1 -0.000044081 0.000009509 0.000018059 16 1 -0.000031886 0.000021901 0.000000482 17 6 -0.000205285 0.000244819 0.000131224 18 1 -0.000028506 0.000024437 0.000015469 19 1 -0.000009800 0.000024513 0.000011093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905305 RMS 0.000208589 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 = 0.010657829 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 6.11136 # 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 -2.533799 -1.199550 -0.270032 2 6 0 -1.469898 -1.382178 0.535912 3 6 0 -0.621286 -0.262232 0.976247 4 6 0 -0.963631 1.090258 0.462852 5 6 0 -2.151266 1.203287 -0.399677 6 6 0 -2.887695 0.131018 -0.749092 7 1 0 -3.160864 -2.030098 -0.592415 8 1 0 -1.192445 -2.372830 0.896554 9 1 0 -2.400686 2.205068 -0.750912 10 1 0 -3.760368 0.215248 -1.394314 11 8 0 2.163622 1.058586 -0.529649 12 16 0 2.183926 -0.347682 -0.419305 13 8 0 1.835960 -1.455489 -1.216627 14 6 0 -0.224417 2.179099 0.736450 15 1 0 -0.454024 3.164041 0.354998 16 1 0 0.677052 2.162379 1.334456 17 6 0 0.421804 -0.486894 1.797402 18 1 0 1.049572 0.296023 2.198004 19 1 0 0.673431 -1.465987 2.177412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347139 0.000000 3 C 2.467688 1.472520 0.000000 4 C 2.871545 2.524794 1.486608 0.000000 5 C 2.436548 2.832705 2.526212 1.472144 0.000000 6 C 1.457791 2.439497 2.875421 2.467989 1.346914 7 H 1.089472 2.133609 3.469222 3.959551 3.392818 8 H 2.129962 1.090154 2.187967 3.497633 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 5.218462 4.505021 3.430451 3.281124 4.319270 12 S 4.796342 3.915744 3.134339 3.571133 4.604322 13 O 4.478431 3.742388 3.502945 4.139951 4.861530 14 C 4.214443 3.778112 2.484976 1.344198 2.440439 15 H 4.874121 4.661849 3.486155 2.138202 2.700874 16 H 4.917979 4.220302 2.773578 2.144989 3.453471 17 C 3.676649 2.443650 1.346405 2.487542 3.782136 18 H 4.600923 3.453497 2.143854 2.773906 4.220953 19 H 4.043179 2.701001 2.137315 3.486270 4.663188 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 4.305863 2.494411 0.000000 11 O 5.140461 6.155815 5.007181 4.711293 6.045869 12 S 5.104826 5.606003 4.151216 5.257867 6.049973 13 O 5.004849 5.068340 3.805035 5.618340 5.843101 14 C 3.673489 5.301504 4.656477 2.636108 4.571632 15 H 4.042400 5.933267 5.612085 2.435602 4.763128 16 H 4.601632 6.001607 4.924926 3.717937 5.561313 17 C 4.221283 4.574736 2.640849 4.659078 5.307600 18 H 4.920841 5.561029 3.720644 4.923905 6.003899 19 H 4.878162 4.763610 2.438125 5.612657 5.936527 11 12 13 14 15 11 O 0.000000 12 S 1.410737 0.000000 13 O 2.626761 1.408559 0.000000 14 C 2.925968 3.677025 4.611930 0.000000 15 H 3.473847 4.459880 5.390185 1.080896 0.000000 16 H 2.627382 3.412734 4.576031 1.081914 1.800556 17 C 3.292051 2.835180 3.467331 2.941214 4.022056 18 H 3.043469 2.924282 3.917385 2.702807 3.725991 19 H 3.990277 3.205485 3.587629 4.021089 5.101912 16 17 18 19 16 H 0.000000 17 C 2.701502 0.000000 18 H 2.089921 1.080525 0.000000 19 H 3.725000 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): 1.5022097 0.7108304 0.6163739 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8273726332 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.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) = -0.122945948899E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.25D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=7.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.76D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.53D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015371 -0.000028262 -0.000078679 2 6 0.000059432 0.000042147 -0.000102099 3 6 -0.000134924 0.000119975 0.000023275 4 6 -0.000285554 0.000107050 0.000084721 5 6 -0.000369631 0.000024435 0.000189576 6 6 -0.000206983 -0.000043474 0.000116925 7 1 0.000017652 0.000000672 -0.000013468 8 1 0.000017545 0.000014793 -0.000022112 9 1 -0.000043149 -0.000010180 0.000032271 10 1 -0.000019892 -0.000010316 0.000017315 11 8 0.000823083 -0.000248940 0.000015949 12 16 0.000635907 -0.000379067 -0.000246454 13 8 0.000122825 -0.000051377 -0.000218241 14 6 -0.000348600 0.000167354 0.000062750 15 1 -0.000039325 0.000007941 0.000014652 16 1 -0.000028687 0.000019796 -0.000002552 17 6 -0.000180789 0.000223067 0.000104730 18 1 -0.000026273 0.000021766 0.000013144 19 1 -0.000008009 0.000022621 0.000008296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823083 RMS 0.000190056 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 = 0.012021466 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 6.37707 # 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 -2.533291 -1.200919 -0.272359 2 6 0 -1.468073 -1.381002 0.532368 3 6 0 -0.625368 -0.258206 0.976942 4 6 0 -0.972612 1.093885 0.465514 5 6 0 -2.163205 1.204386 -0.393386 6 6 0 -2.894953 0.129778 -0.745375 7 1 0 -3.155840 -2.033551 -0.598069 8 1 0 -1.185030 -2.371587 0.888847 9 1 0 -2.418572 2.206280 -0.739962 10 1 0 -3.769556 0.212114 -1.388245 11 8 0 2.183527 1.053637 -0.529019 12 16 0 2.191685 -0.352726 -0.422074 13 8 0 1.838926 -1.456879 -1.222052 14 6 0 -0.235669 2.184394 0.738192 15 1 0 -0.469599 3.169336 0.359466 16 1 0 0.667953 2.169176 1.332979 17 6 0 0.416103 -0.479716 1.800756 18 1 0 1.040790 0.305169 2.202299 19 1 0 0.670648 -1.458107 2.180519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347110 0.000000 3 C 2.467718 1.472572 0.000000 4 C 2.871638 2.524880 1.486704 0.000000 5 C 2.436618 2.832748 2.526246 1.472220 0.000000 6 C 1.457841 2.439482 2.875400 2.468026 1.346898 7 H 1.089463 2.133604 3.469264 3.959615 3.392853 8 H 2.129946 1.090160 2.188003 3.497689 3.922822 9 H 3.441050 3.923120 3.498147 2.186640 1.090467 10 H 2.184082 3.394643 3.962477 3.469414 2.134177 11 O 5.234240 4.515329 3.446555 3.309369 4.351460 12 S 4.802837 3.919457 3.146739 3.590721 4.624986 13 O 4.481486 3.744328 3.513564 4.154398 4.877097 14 C 4.214335 3.777993 2.484987 1.344115 2.440549 15 H 4.874132 4.661805 3.486200 2.138168 2.701132 16 H 4.917582 4.219875 2.773378 2.144807 3.453493 17 C 3.676529 2.443613 1.346253 2.487493 3.781969 18 H 4.600684 3.453438 2.143589 2.773496 4.220397 19 H 4.043264 2.701199 2.137292 3.486289 4.663109 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 2.458462 4.305861 2.494419 0.000000 11 O 5.166361 6.168009 5.008960 4.748936 6.073353 12 S 5.119690 5.608223 4.146868 5.282427 6.065387 13 O 5.015407 5.066517 3.799592 5.637148 5.853907 14 C 3.673446 5.301325 4.656280 2.636376 4.571649 15 H 4.042515 5.933194 5.611944 2.436127 4.763336 16 H 4.601413 6.001104 4.924360 3.718211 5.561172 17 C 4.221061 4.574663 2.640905 4.658885 5.307362 18 H 4.920327 5.560879 3.720814 4.923241 6.003340 19 H 4.878089 4.763791 2.438525 5.612506 5.936424 11 12 13 14 15 11 O 0.000000 12 S 1.410448 0.000000 13 O 2.627116 1.408388 0.000000 14 C 2.955832 3.698005 4.626594 0.000000 15 H 3.507800 4.483097 5.406695 1.080864 0.000000 16 H 2.647343 3.429572 4.587770 1.081913 1.800576 17 C 3.301941 2.847770 3.480897 2.941315 4.022110 18 H 3.053874 2.940190 3.932940 2.702673 3.725689 19 H 3.992400 3.210749 3.597550 4.021135 5.101924 16 17 18 19 16 H 0.000000 17 C 2.701643 0.000000 18 H 2.090274 1.080517 0.000000 19 H 3.724985 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): 1.5004363 0.7066651 0.6127421 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5082448815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.chk" B after Tr= -0.000535 0.000282 0.000147 Rot= 1.000000 -0.000003 -0.000007 -0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.123867168547E-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=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008810 -0.000021483 -0.000068465 2 6 0.000057425 0.000039507 -0.000101660 3 6 -0.000119745 0.000108417 0.000011610 4 6 -0.000260346 0.000096733 0.000069248 5 6 -0.000345131 0.000021824 0.000179870 6 6 -0.000200301 -0.000040804 0.000120300 7 1 0.000015605 0.000001743 -0.000011768 8 1 0.000016262 0.000015689 -0.000022200 9 1 -0.000039642 -0.000011246 0.000031214 10 1 -0.000019047 -0.000009894 0.000018455 11 8 0.000746469 -0.000235365 0.000035738 12 16 0.000584353 -0.000344994 -0.000205119 13 8 0.000115821 -0.000036434 -0.000199633 14 6 -0.000309490 0.000149319 0.000036900 15 1 -0.000034852 0.000006498 0.000011607 16 1 -0.000025774 0.000017746 -0.000005555 17 6 -0.000159603 0.000202641 0.000082402 18 1 -0.000024244 0.000019235 0.000011065 19 1 -0.000006572 0.000020867 0.000005990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746469 RMS 0.000173178 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 = 0.013642851 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 6.64278 # 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 -2.532976 -1.202220 -0.274560 2 6 0 -1.466135 -1.379804 0.528527 3 6 0 -0.629335 -0.254203 0.977295 4 6 0 -0.981555 1.097462 0.467902 5 6 0 -2.175450 1.205474 -0.386843 6 6 0 -2.902655 0.128580 -0.741195 7 1 0 -3.151067 -2.036886 -0.603505 8 1 0 -1.177286 -2.370311 0.880555 9 1 0 -2.436909 2.207458 -0.728548 10 1 0 -3.779466 0.209046 -1.381306 11 8 0 2.203306 1.048608 -0.527810 12 16 0 2.199509 -0.357788 -0.424569 13 8 0 1.841986 -1.458043 -1.227522 14 6 0 -0.246584 2.189561 0.739162 15 1 0 -0.484816 3.174451 0.363076 16 1 0 0.659403 2.175840 1.330384 17 6 0 0.410593 -0.472588 1.803662 18 1 0 1.032045 0.314268 2.206353 19 1 0 0.668149 -1.450298 2.183041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347084 0.000000 3 C 2.467737 1.472619 0.000000 4 C 2.871706 2.524944 1.486787 0.000000 5 C 2.436683 2.832789 2.526262 1.472291 0.000000 6 C 1.457888 2.439469 2.875363 2.468051 1.346883 7 H 1.089453 2.133600 3.469297 3.959651 3.392885 8 H 2.129935 1.090165 2.188041 3.497719 3.922864 9 H 3.441110 3.923148 3.498142 2.186696 1.090456 10 H 2.184101 3.394615 3.962439 3.469461 2.134173 11 O 5.250022 4.525244 3.462154 3.337240 4.383832 12 S 4.809572 3.922990 3.158846 3.610183 4.646017 13 O 4.484850 3.746131 3.523901 4.168627 4.892939 14 C 4.214191 3.777836 2.484992 1.344041 2.440664 15 H 4.874094 4.661717 3.486232 2.138135 2.701387 16 H 4.917156 4.219419 2.773198 2.144649 3.453530 17 C 3.676408 2.443588 1.346115 2.487446 3.781775 18 H 4.600439 3.453387 2.143344 2.773119 4.219826 19 H 4.043334 2.701399 2.137272 3.486302 4.662990 6 7 8 9 10 6 C 0.000000 7 H 2.184012 0.000000 8 H 3.442590 2.491870 0.000000 9 H 2.130449 4.305823 5.013165 0.000000 10 H 1.088584 2.458469 4.305861 2.494434 0.000000 11 O 5.192574 6.180236 5.010080 4.786943 6.101384 12 S 5.135064 5.610708 4.142021 5.307472 6.081512 13 O 5.026481 5.065080 3.793709 5.656307 5.865455 14 C 3.673393 5.301098 4.656032 2.636668 4.571661 15 H 4.042610 5.933061 5.611745 2.436676 4.763530 16 H 4.601193 6.000556 4.923745 3.718515 5.561035 17 C 4.220820 4.574594 2.640992 4.658649 5.307094 18 H 4.919795 5.560724 3.721001 4.922545 6.002750 19 H 4.877977 4.763962 2.438960 5.612300 5.936268 11 12 13 14 15 11 O 0.000000 12 S 1.410186 0.000000 13 O 2.627441 1.408232 0.000000 14 C 2.984787 3.718417 4.640580 0.000000 15 H 3.541029 4.505851 5.422546 1.080834 0.000000 16 H 2.665928 3.445440 4.598531 1.081917 1.800595 17 C 3.311136 2.859792 3.494007 2.941442 4.022181 18 H 3.063781 2.955737 3.948238 2.702640 3.725477 19 H 3.993739 3.215318 3.606924 4.021206 5.101951 16 17 18 19 16 H 0.000000 17 C 2.701865 0.000000 18 H 2.090846 1.080511 0.000000 19 H 3.725047 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): 1.4991261 0.7025310 0.6090978 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1980179782 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.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) = -0.124707363354E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.00D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.71D-06 Max=5.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.11D-08 Max=6.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.42D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002866 -0.000015208 -0.000059388 2 6 0.000054500 0.000036887 -0.000100823 3 6 -0.000106326 0.000097478 0.000001749 4 6 -0.000236933 0.000087236 0.000055204 5 6 -0.000321826 0.000019594 0.000171345 6 6 -0.000193434 -0.000038581 0.000122885 7 1 0.000013704 0.000002726 -0.000010289 8 1 0.000014864 0.000016622 -0.000022245 9 1 -0.000036233 -0.000012341 0.000030360 10 1 -0.000018008 -0.000009567 0.000019528 11 8 0.000675229 -0.000221623 0.000053031 12 16 0.000537463 -0.000312897 -0.000169619 13 8 0.000109907 -0.000022992 -0.000182127 14 6 -0.000272721 0.000132174 0.000013079 15 1 -0.000030639 0.000005177 0.000008864 16 1 -0.000023204 0.000015750 -0.000008548 17 6 -0.000141361 0.000183483 0.000063667 18 1 -0.000022414 0.000016854 0.000009221 19 1 -0.000005434 0.000019231 0.000004105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675229 RMS 0.000157823 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 = 0.015572238 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 6.90849 # 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 -2.532876 -1.203448 -0.276632 2 6 0 -1.464105 -1.378591 0.524383 3 6 0 -0.633189 -0.250240 0.977303 4 6 0 -0.990431 1.100971 0.469995 5 6 0 -2.187996 1.206550 -0.380021 6 6 0 -2.910814 0.127430 -0.736524 7 1 0 -3.146578 -2.040091 -0.608727 8 1 0 -1.169248 -2.369007 0.871664 9 1 0 -2.455691 2.208604 -0.716618 10 1 0 -3.790121 0.206057 -1.373450 11 8 0 2.222904 1.043522 -0.525988 12 16 0 2.207402 -0.362847 -0.426790 13 8 0 1.845162 -1.458964 -1.233027 14 6 0 -0.257081 2.194565 0.739276 15 1 0 -0.499582 3.179355 0.365748 16 1 0 0.651529 2.182308 1.326504 17 6 0 0.405254 -0.465537 1.806138 18 1 0 1.023335 0.323280 2.210166 19 1 0 0.665885 -1.442585 2.185016 --------------------------------------------------------------------- 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 2.871747 2.524985 1.486860 0.000000 5 C 2.436744 2.832829 2.526260 1.472357 0.000000 6 C 1.457934 2.439458 2.875311 2.468065 1.346871 7 H 1.089445 2.133598 3.469320 3.959657 3.392914 8 H 2.129929 1.090169 2.188079 3.497722 3.922904 9 H 3.441169 3.923174 3.498113 2.186753 1.090445 10 H 2.184119 3.394588 3.962381 3.469499 2.134172 11 O 5.265785 4.534749 3.477207 3.364640 4.416324 12 S 4.816575 3.926376 3.170665 3.629479 4.667410 13 O 4.488563 3.747826 3.533950 4.182599 4.909068 14 C 4.214001 3.777635 2.484992 1.343973 2.440785 15 H 4.874002 4.661581 3.486255 2.138102 2.701642 16 H 4.916688 4.218922 2.773036 2.144511 3.453582 17 C 3.676282 2.443576 1.345988 2.487400 3.781549 18 H 4.600185 3.453344 2.143117 2.772770 4.219228 19 H 4.043387 2.701603 2.137254 3.486310 4.662829 6 7 8 9 10 6 C 0.000000 7 H 2.184047 0.000000 8 H 3.442604 2.491903 0.000000 9 H 2.130451 4.305853 5.013192 0.000000 10 H 1.088594 2.458481 4.305864 2.494459 0.000000 11 O 5.219062 6.192484 5.010537 4.825246 6.129927 12 S 5.150965 5.613497 4.136717 5.332991 6.098368 13 O 5.038102 5.064082 3.787422 5.675832 5.877791 14 C 3.673328 5.300813 4.655724 2.636989 4.571667 15 H 4.042684 5.932858 5.611482 2.437260 4.763712 16 H 4.600967 5.999949 4.923065 3.718851 5.560896 17 C 4.220551 4.574528 2.641116 4.658361 5.306787 18 H 4.919235 5.560563 3.721212 4.921802 6.002116 19 H 4.877820 4.764126 2.439440 5.612032 5.936050 11 12 13 14 15 11 O 0.000000 12 S 1.409948 0.000000 13 O 2.627743 1.408087 0.000000 14 C 3.012659 3.738146 4.653781 0.000000 15 H 3.573360 4.528032 5.437638 1.080806 0.000000 16 H 2.682867 3.460143 4.608125 1.081923 1.800614 17 C 3.319627 2.871281 3.506674 2.941602 4.022274 18 H 3.073150 2.970913 3.963253 2.702719 3.725362 19 H 3.994319 3.219261 3.615797 4.021305 5.101998 16 17 18 19 16 H 0.000000 17 C 2.702181 0.000000 18 H 2.091670 1.080507 0.000000 19 H 3.725198 1.079862 1.801855 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4982959 0.6984293 0.6054473 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8971664631 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.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) = -0.125474013532E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.69D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.08D-08 Max=6.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.38D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002555 -0.000009379 -0.000051249 2 6 0.000050832 0.000034285 -0.000099793 3 6 -0.000094475 0.000087144 -0.000006596 4 6 -0.000215181 0.000078646 0.000042378 5 6 -0.000299627 0.000017741 0.000163931 6 6 -0.000186609 -0.000036787 0.000124952 7 1 0.000011930 0.000003614 -0.000009008 8 1 0.000013373 0.000017595 -0.000022284 9 1 -0.000032911 -0.000013470 0.000029706 10 1 -0.000016789 -0.000009327 0.000020589 11 8 0.000609190 -0.000207774 0.000068147 12 16 0.000494849 -0.000282856 -0.000138983 13 8 0.000104971 -0.000010837 -0.000165784 14 6 -0.000238239 0.000115767 -0.000009012 15 1 -0.000026676 0.000003974 0.000006373 16 1 -0.000021047 0.000013800 -0.000011551 17 6 -0.000125720 0.000165549 0.000048009 18 1 -0.000020767 0.000014622 0.000007593 19 1 -0.000004551 0.000017691 0.000002580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609190 RMS 0.000143898 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 = 0.017871151 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 7.17419 # 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 -2.533017 -1.204597 -0.278571 2 6 0 -1.462007 -1.377369 0.519930 3 6 0 -0.636932 -0.246342 0.976960 4 6 0 -0.999205 1.104391 0.471766 5 6 0 -2.200836 1.207614 -0.372893 6 6 0 -2.919443 0.126338 -0.731332 7 1 0 -3.142415 -2.043148 -0.613737 8 1 0 -1.160950 -2.367684 0.862153 9 1 0 -2.474902 2.209723 -0.704117 10 1 0 -3.801545 0.203170 -1.364616 11 8 0 2.242252 1.038409 -0.523514 12 16 0 2.215367 -0.367877 -0.428737 13 8 0 1.848475 -1.459624 -1.238558 14 6 0 -0.267070 2.199363 0.738434 15 1 0 -0.513790 3.184011 0.367382 16 1 0 0.644464 2.188504 1.321161 17 6 0 0.400062 -0.458598 1.808199 18 1 0 1.014658 0.332160 2.213741 19 1 0 0.663807 -1.435003 2.186481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347040 0.000000 3 C 2.467742 1.472701 0.000000 4 C 2.871761 2.525003 1.486923 0.000000 5 C 2.436802 2.832868 2.526239 1.472420 0.000000 6 C 1.457980 2.439449 2.875240 2.468066 1.346861 7 H 1.089436 2.133597 3.469333 3.959630 3.392938 8 H 2.129928 1.090172 2.188120 3.497695 3.922940 9 H 3.441227 3.923197 3.498057 2.186811 1.090433 10 H 2.184139 3.394563 3.962299 3.469526 2.134173 11 O 5.281503 4.543819 3.491663 3.391457 4.448859 12 S 4.823878 3.929646 3.182195 3.648554 4.689151 13 O 4.492670 3.749444 3.543702 4.196267 4.925490 14 C 4.213758 3.777384 2.484987 1.343911 2.440914 15 H 4.873850 4.661392 3.486269 2.138070 2.701902 16 H 4.916164 4.218370 2.772892 2.144393 3.453650 17 C 3.676150 2.443579 1.345871 2.487355 3.781282 18 H 4.599917 3.453310 2.142905 2.772446 4.218589 19 H 4.043422 2.701815 2.137237 3.486313 4.662617 6 7 8 9 10 6 C 0.000000 7 H 2.184082 0.000000 8 H 3.442621 2.491943 0.000000 9 H 2.130458 4.305886 5.013215 0.000000 10 H 1.088603 2.458498 4.305872 2.494493 0.000000 11 O 5.245776 6.204738 5.010322 4.863758 6.158942 12 S 5.167406 5.616634 4.130997 5.358962 6.115979 13 O 5.050306 5.063584 3.780766 5.695728 5.890968 14 C 3.673245 5.300460 4.655346 2.637344 4.571665 15 H 4.042735 5.932576 5.611144 2.437890 4.763881 16 H 4.600728 5.999264 4.922303 3.719227 5.560751 17 C 4.220247 4.574463 2.641282 4.658013 5.306429 18 H 4.918635 5.560393 3.721454 4.920992 6.001424 19 H 4.877613 4.764283 2.439975 5.611691 5.935762 11 12 13 14 15 11 O 0.000000 12 S 1.409733 0.000000 13 O 2.628025 1.407953 0.000000 14 C 3.039248 3.757060 4.666070 0.000000 15 H 3.604591 4.549506 5.451851 1.080779 0.000000 16 H 2.697864 3.473466 4.616345 1.081935 1.800634 17 C 3.327399 2.882264 3.518904 2.941805 4.022398 18 H 3.081938 2.985706 3.977953 2.702925 3.725352 19 H 3.994162 3.222648 3.624215 4.021441 5.102073 16 17 18 19 16 H 0.000000 17 C 2.702609 0.000000 18 H 2.092787 1.080505 0.000000 19 H 3.725448 1.079827 1.801861 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4979665 0.6943626 0.6017979 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6063096736 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.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) = -0.126174278194E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.68D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.04D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.34D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007518 -0.000003938 -0.000043872 2 6 0.000046541 0.000031666 -0.000098759 3 6 -0.000083986 0.000077408 -0.000013669 4 6 -0.000194970 0.000071103 0.000030590 5 6 -0.000278483 0.000016304 0.000157623 6 6 -0.000179992 -0.000035416 0.000126689 7 1 0.000010259 0.000004409 -0.000007888 8 1 0.000011803 0.000018610 -0.000022338 9 1 -0.000029654 -0.000014632 0.000029236 10 1 -0.000015386 -0.000009181 0.000021689 11 8 0.000548220 -0.000193915 0.000081380 12 16 0.000456156 -0.000254939 -0.000112449 13 8 0.000100944 0.000000239 -0.000150611 14 6 -0.000206042 0.000099924 -0.000029606 15 1 -0.000022954 0.000002889 0.000004093 16 1 -0.000019382 0.000011881 -0.000014595 17 6 -0.000112378 0.000148810 0.000034963 18 1 -0.000019296 0.000012544 0.000006163 19 1 -0.000003881 0.000016232 0.000001361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548220 RMS 0.000131338 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 = 0.020619835 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 7.43988 # 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 -2.533430 -1.205661 -0.280367 2 6 0 -1.459866 -1.376151 0.515158 3 6 0 -0.640562 -0.242536 0.976257 4 6 0 -1.007835 1.107699 0.473184 5 6 0 -2.213952 1.208665 -0.365434 6 6 0 -2.928555 0.125315 -0.725582 7 1 0 -3.138628 -2.046037 -0.618529 8 1 0 -1.152435 -2.366354 0.852002 9 1 0 -2.494514 2.210817 -0.690996 10 1 0 -3.813765 0.200406 -1.354739 11 8 0 2.261275 1.033302 -0.520351 12 16 0 2.223400 -0.372852 -0.430401 13 8 0 1.851946 -1.460000 -1.244102 14 6 0 -0.276452 2.203905 0.736531 15 1 0 -0.527318 3.188375 0.367868 16 1 0 0.638349 2.194351 1.314171 17 6 0 0.394996 -0.451813 1.809861 18 1 0 1.006011 0.340855 2.217079 19 1 0 0.661863 -1.427592 2.187472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347022 0.000000 3 C 2.467725 1.472737 0.000000 4 C 2.871744 2.524996 1.486978 0.000000 5 C 2.436857 2.832907 2.526198 1.472479 0.000000 6 C 1.458025 2.439444 2.875149 2.468053 1.346852 7 H 1.089427 2.133597 3.469336 3.959566 3.392958 8 H 2.129934 1.090174 2.188163 3.497635 3.922975 9 H 3.441286 3.923219 3.497972 2.186870 1.090420 10 H 2.184160 3.394538 3.962191 3.469543 2.134176 11 O 5.297145 4.552432 3.505461 3.417562 4.481341 12 S 4.831512 3.932828 3.193423 3.667339 4.711211 13 O 4.497221 3.751017 3.553142 4.209572 4.942202 14 C 4.213452 3.777073 2.484978 1.343853 2.441053 15 H 4.873628 4.661142 3.486275 2.138038 2.702170 16 H 4.915569 4.217750 2.772763 2.144293 3.453733 17 C 3.676006 2.443598 1.345761 2.487310 3.780966 18 H 4.599630 3.453288 2.142706 2.772146 4.217895 19 H 4.043437 2.702038 2.137220 3.486311 4.662348 6 7 8 9 10 6 C 0.000000 7 H 2.184116 0.000000 8 H 3.442643 2.491993 0.000000 9 H 2.130471 4.305920 5.013234 0.000000 10 H 1.088611 2.458520 4.305884 2.494540 0.000000 11 O 5.272656 6.216987 5.009434 4.902366 6.188379 12 S 5.184394 5.620168 4.124908 5.385347 6.134361 13 O 5.063129 5.063656 3.773783 5.715990 5.905038 14 C 3.673141 5.300024 4.654884 2.637741 4.571652 15 H 4.042760 5.932200 5.610720 2.438580 4.764039 16 H 4.600468 5.998481 4.921437 3.719650 5.560595 17 C 4.219898 4.574399 2.641497 4.657590 5.306011 18 H 4.917980 5.560212 3.721734 4.920095 6.000654 19 H 4.877346 4.764436 2.440580 5.611266 5.935392 11 12 13 14 15 11 O 0.000000 12 S 1.409537 0.000000 13 O 2.628293 1.407828 0.000000 14 C 3.064331 3.775005 4.677306 0.000000 15 H 3.634491 4.570123 5.465048 1.080753 0.000000 16 H 2.710608 3.485176 4.622972 1.081952 1.800654 17 C 3.334434 2.892761 3.530699 2.942060 4.022558 18 H 3.090096 3.000094 3.992300 2.703274 3.725460 19 H 3.993297 3.225544 3.632224 4.021621 5.102182 16 17 18 19 16 H 0.000000 17 C 2.703167 0.000000 18 H 2.094246 1.080504 0.000000 19 H 3.725812 1.079793 1.801865 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4981616 0.6903356 0.5981592 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3262395017 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.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) = -0.126815107333E-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 -0.000012060 0.000001131 -0.000037108 2 6 0.000041695 0.000029038 -0.000097850 3 6 -0.000074696 0.000068289 -0.000019689 4 6 -0.000176192 0.000064772 0.000019704 5 6 -0.000258308 0.000015289 0.000152395 6 6 -0.000173729 -0.000034436 0.000128265 7 1 0.000008676 0.000005101 -0.000006916 8 1 0.000010172 0.000019657 -0.000022427 9 1 -0.000026447 -0.000015817 0.000028941 10 1 -0.000013792 -0.000009123 0.000022871 11 8 0.000492178 -0.000180150 0.000093018 12 16 0.000421125 -0.000229160 -0.000089382 13 8 0.000097741 0.000010373 -0.000136624 14 6 -0.000176172 0.000084453 -0.000048904 15 1 -0.000019479 0.000001915 0.000001997 16 1 -0.000018287 0.000009972 -0.000017716 17 6 -0.000101057 0.000133234 0.000024114 18 1 -0.000017985 0.000010625 0.000004907 19 1 -0.000003384 0.000014837 0.000000404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492178 RMS 0.000120096 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 = 0.023910726 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 7.70555 # 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 -2.534148 -1.206631 -0.282008 2 6 0 -1.457712 -1.374949 0.510064 3 6 0 -0.644075 -0.238853 0.975186 4 6 0 -1.016270 1.110866 0.474215 5 6 0 -2.227317 1.209701 -0.357625 6 6 0 -2.938156 0.124375 -0.719240 7 1 0 -3.135276 -2.048736 -0.623088 8 1 0 -1.143753 -2.365030 0.841196 9 1 0 -2.514478 2.211891 -0.677214 10 1 0 -3.826797 0.197796 -1.343752 11 8 0 2.279881 1.028241 -0.516461 12 16 0 2.231493 -0.377740 -0.431773 13 8 0 1.855598 -1.460068 -1.249646 14 6 0 -0.285118 2.208139 0.733455 15 1 0 -0.540029 3.192400 0.367089 16 1 0 0.633324 2.199759 1.305351 17 6 0 0.390040 -0.445227 1.811135 18 1 0 0.997400 0.349305 2.220181 19 1 0 0.659999 -1.420399 2.188024 --------------------------------------------------------------------- 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 2.871693 2.524962 1.487025 0.000000 5 C 2.436909 2.832948 2.526134 1.472536 0.000000 6 C 1.458071 2.439442 2.875034 2.468024 1.346844 7 H 1.089417 2.133599 3.469328 3.959463 3.392974 8 H 2.129947 1.090174 2.188209 3.497539 3.923007 9 H 3.441347 3.923240 3.497854 2.186932 1.090405 10 H 2.184183 3.394514 3.962052 3.469548 2.134182 11 O 5.312674 4.560557 3.518531 3.442801 4.513646 12 S 4.839507 3.935952 3.204327 3.685747 4.733546 13 O 4.502269 3.752579 3.562248 4.222443 4.959190 14 C 4.213070 3.776691 2.484965 1.343799 2.441203 15 H 4.873327 4.660822 3.486274 2.138005 2.702452 16 H 4.914884 4.217043 2.772650 2.144210 3.453835 17 C 3.675848 2.443635 1.345658 2.487266 3.780591 18 H 4.599317 3.453277 2.142518 2.771866 4.217128 19 H 4.043431 2.702279 2.137203 3.486305 4.662012 6 7 8 9 10 6 C 0.000000 7 H 2.184150 0.000000 8 H 3.442670 2.492054 0.000000 9 H 2.130492 4.305957 5.013249 0.000000 10 H 1.088618 2.458549 4.305902 2.494601 0.000000 11 O 5.299623 6.229212 5.007873 4.940926 6.218165 12 S 5.201925 5.624148 4.118502 5.412085 6.153521 13 O 5.076600 5.064378 3.766521 5.736595 5.920049 14 C 3.673011 5.299490 4.654324 2.638190 4.571626 15 H 4.042759 5.931717 5.610195 2.439347 4.764187 16 H 4.600180 5.997577 4.920441 3.720130 5.560421 17 C 4.219494 4.574334 2.641770 4.657079 5.305516 18 H 4.917254 5.560017 3.722063 4.919086 5.999787 19 H 4.877010 4.764585 2.441269 5.610742 5.934925 11 12 13 14 15 11 O 0.000000 12 S 1.409360 0.000000 13 O 2.628547 1.407710 0.000000 14 C 3.087664 3.791814 4.687334 0.000000 15 H 3.662805 4.589707 5.477072 1.080729 0.000000 16 H 2.720772 3.495031 4.627774 1.081975 1.800675 17 C 3.340705 2.902782 3.542054 2.942377 4.022764 18 H 3.097567 3.014040 4.006250 2.703787 3.725698 19 H 3.991754 3.228013 3.639864 4.021853 5.102331 16 17 18 19 16 H 0.000000 17 C 2.703878 0.000000 18 H 2.096102 1.080503 0.000000 19 H 3.726307 1.079760 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): 1.4989067 0.6863556 0.5945432 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0579430332 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.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) = -0.127403312346E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.09D-05 Max=7.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.99D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.29D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016228 0.000005849 -0.000030810 2 6 0.000036385 0.000026417 -0.000097169 3 6 -0.000066504 0.000059785 -0.000024842 4 6 -0.000158704 0.000059835 0.000009636 5 6 -0.000239039 0.000014705 0.000148242 6 6 -0.000167900 -0.000033805 0.000129771 7 1 0.000007171 0.000005680 -0.000006067 8 1 0.000008489 0.000020721 -0.000022560 9 1 -0.000023299 -0.000016996 0.000028814 10 1 -0.000011999 -0.000009144 0.000024161 11 8 0.000440912 -0.000166532 0.000103319 12 16 0.000389557 -0.000205553 -0.000069226 13 8 0.000095278 0.000019650 -0.000123849 14 6 -0.000148712 0.000069132 -0.000067081 15 1 -0.000016252 0.000001041 0.000000048 16 1 -0.000017836 0.000008051 -0.000020943 17 6 -0.000091472 0.000118797 0.000015088 18 1 -0.000016810 0.000008872 0.000003801 19 1 -0.000003033 0.000013494 -0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440912 RMS 0.000110141 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 = 0.027839244 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 7.97122 # 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 -2.535206 -1.207500 -0.283478 2 6 0 -1.455577 -1.373778 0.504648 3 6 0 -0.647464 -0.235331 0.973737 4 6 0 -1.024453 1.113864 0.474821 5 6 0 -2.240888 1.210721 -0.349454 6 6 0 -2.948243 0.123531 -0.712275 7 1 0 -3.132424 -2.051218 -0.627395 8 1 0 -1.134966 -2.363730 0.829727 9 1 0 -2.534721 2.212948 -0.662746 10 1 0 -3.840645 0.195369 -1.331596 11 8 0 2.297964 1.023273 -0.511812 12 16 0 2.239630 -0.382503 -0.432843 13 8 0 1.859447 -1.459802 -1.255173 14 6 0 -0.292956 2.212004 0.729099 15 1 0 -0.551779 3.196032 0.364926 16 1 0 0.629526 2.204633 1.294527 17 6 0 0.385180 -0.438897 1.812032 18 1 0 0.988835 0.357442 2.223041 19 1 0 0.658165 -1.413481 2.188171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346993 0.000000 3 C 2.467645 1.472804 0.000000 4 C 2.871606 2.524899 1.487065 0.000000 5 C 2.436959 2.832991 2.526044 1.472591 0.000000 6 C 1.458119 2.439444 2.874891 2.467979 1.346838 7 H 1.089408 2.133603 3.469308 3.959313 3.392984 8 H 2.129968 1.090171 2.188259 3.497403 3.923039 9 H 3.441411 3.923259 3.497697 2.186997 1.090389 10 H 2.184208 3.394490 3.961877 3.469541 2.134190 11 O 5.328041 4.568163 3.530791 3.467003 4.545621 12 S 4.847885 3.939045 3.214878 3.703675 4.756087 13 O 4.507862 3.754166 3.570991 4.234798 4.976421 14 C 4.212601 3.776227 2.484948 1.343748 2.441369 15 H 4.872936 4.660422 3.486267 2.137972 2.702755 16 H 4.914090 4.216229 2.772550 2.144142 3.453956 17 C 3.675672 2.443694 1.345560 2.487220 3.780145 18 H 4.598972 3.453281 2.142339 2.771602 4.216269 19 H 4.043401 2.702541 2.137184 3.486293 4.661597 6 7 8 9 10 6 C 0.000000 7 H 2.184184 0.000000 8 H 3.442704 2.492129 0.000000 9 H 2.130521 4.305997 5.013260 0.000000 10 H 1.088624 2.458583 4.305927 2.494679 0.000000 11 O 5.326576 6.241392 5.005649 4.979253 6.248200 12 S 5.219979 5.628626 4.111842 5.439086 6.173447 13 O 5.090733 5.065833 3.759043 5.757498 5.936033 14 C 3.672850 5.298841 4.653648 2.638702 4.571584 15 H 4.042729 5.931110 5.609554 2.440209 4.764326 16 H 4.599856 5.996526 4.919290 3.720679 5.560225 17 C 4.219023 4.574267 2.642110 4.656461 5.304931 18 H 4.916440 5.559803 3.722450 4.917939 5.998800 19 H 4.876594 4.764733 2.442060 5.610101 5.934345 11 12 13 14 15 11 O 0.000000 12 S 1.409200 0.000000 13 O 2.628791 1.407600 0.000000 14 C 3.108989 3.807305 4.695991 0.000000 15 H 3.689253 4.608071 5.487761 1.080705 0.000000 16 H 2.728032 3.502787 4.630525 1.082006 1.800698 17 C 3.346182 2.912324 3.552950 2.942768 4.023023 18 H 3.104283 3.027496 4.019741 2.704487 3.726080 19 H 3.989564 3.230118 3.647169 4.022146 5.102528 16 17 18 19 16 H 0.000000 17 C 2.704768 0.000000 18 H 2.098417 1.080502 0.000000 19 H 3.726952 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): 1.5002263 0.6824330 0.5909648 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8025968051 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.chk" B after Tr= -0.000512 0.000236 0.000001 Rot= 1.000000 0.000017 -0.000045 -0.000082 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127945594579E-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 -0.000020025 0.000010204 -0.000024877 2 6 0.000030639 0.000023810 -0.000096783 3 6 -0.000059273 0.000051942 -0.000029284 4 6 -0.000142383 0.000056470 0.000000323 5 6 -0.000220616 0.000014548 0.000145121 6 6 -0.000162590 -0.000033446 0.000131311 7 1 0.000005731 0.000006130 -0.000005318 8 1 0.000006775 0.000021763 -0.000022731 9 1 -0.000020202 -0.000018132 0.000028826 10 1 -0.000010004 -0.000009228 0.000025581 11 8 0.000394231 -0.000153176 0.000112544 12 16 0.000361280 -0.000184096 -0.000051561 13 8 0.000093490 0.000028165 -0.000112271 14 6 -0.000123761 0.000053748 -0.000084281 15 1 -0.000013281 0.000000255 -0.000001775 16 1 -0.000018086 0.000006083 -0.000024297 17 6 -0.000083380 0.000105474 0.000007542 18 1 -0.000015754 0.000007293 0.000002827 19 1 -0.000002791 0.000012192 -0.000000895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394231 RMS 0.000101447 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 = 0.032497112 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 = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 8.23687 # 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 -2.536636 -1.208257 -0.284757 2 6 0 -1.453500 -1.372653 0.498919 3 6 0 -0.650720 -0.232007 0.971905 4 6 0 -1.032321 1.116659 0.474967 5 6 0 -2.254601 1.211725 -0.340920 6 6 0 -2.958798 0.122800 -0.704665 7 1 0 -3.130141 -2.053456 -0.631422 8 1 0 -1.126148 -2.362471 0.817609 9 1 0 -2.555143 2.213992 -0.647586 10 1 0 -3.855291 0.193160 -1.318229 11 8 0 2.315405 1.018447 -0.506381 12 16 0 2.247789 -0.387104 -0.433600 13 8 0 1.863509 -1.459178 -1.260661 14 6 0 -0.299857 2.215439 0.723368 15 1 0 -0.562422 3.199216 0.361271 16 1 0 0.627075 2.208877 1.281558 17 6 0 0.380410 -0.432881 1.812558 18 1 0 0.980340 0.365194 2.225650 19 1 0 0.656315 -1.406899 2.187944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346981 0.000000 3 C 2.467578 1.472835 0.000000 4 C 2.871477 2.524805 1.487099 0.000000 5 C 2.437008 2.833037 2.525926 1.472643 0.000000 6 C 1.458169 2.439450 2.874716 2.467914 1.346834 7 H 1.089397 2.133610 3.469274 3.959113 3.392988 8 H 2.129999 1.090166 2.188313 3.497220 3.923069 9 H 3.441479 3.923278 3.497497 2.187065 1.090371 10 H 2.184236 3.394466 3.961660 3.469520 2.134202 11 O 5.343186 4.575220 3.542155 3.489980 4.577083 12 S 4.856662 3.942136 3.225035 3.721010 4.778740 13 O 4.514048 3.755816 3.579336 4.246548 4.993843 14 C 4.212030 3.775669 2.484928 1.343698 2.441552 15 H 4.872442 4.659931 3.486253 2.137938 2.703084 16 H 4.913167 4.215290 2.772464 2.144090 3.454099 17 C 3.675472 2.443777 1.345466 2.487173 3.779614 18 H 4.598588 3.453301 2.142168 2.771352 4.215298 19 H 4.043346 2.702831 2.137163 3.486276 4.661092 6 7 8 9 10 6 C 0.000000 7 H 2.184219 0.000000 8 H 3.442745 2.492222 0.000000 9 H 2.130559 4.306042 5.013266 0.000000 10 H 1.088629 2.458624 4.305958 2.494777 0.000000 11 O 5.353384 6.253495 5.002784 5.017121 6.278351 12 S 5.238513 5.633648 4.105002 5.466227 6.194099 13 O 5.105529 5.068102 3.751426 5.778626 5.953000 14 C 3.672653 5.298059 4.652837 2.639286 4.571525 15 H 4.042669 5.930362 5.608778 2.441187 4.764460 16 H 4.599487 5.995302 4.917952 3.721307 5.560001 17 C 4.218471 4.574196 2.642528 4.655719 5.304236 18 H 4.915517 5.559567 3.722905 4.916623 5.997666 19 H 4.876085 4.764883 2.442971 5.609326 5.933635 11 12 13 14 15 11 O 0.000000 12 S 1.409058 0.000000 13 O 2.629026 1.407495 0.000000 14 C 3.128046 3.821296 4.703120 0.000000 15 H 3.713551 4.625019 5.496948 1.080682 0.000000 16 H 2.732088 3.508218 4.631012 1.082045 1.800723 17 C 3.350827 2.921374 3.563361 2.943246 4.023345 18 H 3.110165 3.040392 4.032701 2.705395 3.726622 19 H 3.986762 3.231912 3.654165 4.022509 5.102779 16 17 18 19 16 H 0.000000 17 C 2.705862 0.000000 18 H 2.101255 1.080502 0.000000 19 H 3.727764 1.079698 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): 1.5021410 0.6785815 0.5874416 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5615276624 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.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) = -0.128448529228E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=7.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.94D-08 Max=6.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.25D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023478 0.000014151 -0.000019177 2 6 0.000024508 0.000021241 -0.000096728 3 6 -0.000052907 0.000044795 -0.000033163 4 6 -0.000127072 0.000054796 -0.000008302 5 6 -0.000202991 0.000014789 0.000142979 6 6 -0.000157836 -0.000033226 0.000132922 7 1 0.000004359 0.000006440 -0.000004655 8 1 0.000005049 0.000022726 -0.000022924 9 1 -0.000017181 -0.000019170 0.000028944 10 1 -0.000007813 -0.000009347 0.000027124 11 8 0.000351908 -0.000140195 0.000120931 12 16 0.000336152 -0.000164736 -0.000036007 13 8 0.000092309 0.000035981 -0.000101890 14 6 -0.000101417 0.000038119 -0.000100610 15 1 -0.000010581 -0.000000463 -0.000003493 16 1 -0.000019059 0.000004050 -0.000027767 17 6 -0.000076525 0.000093221 0.000001164 18 1 -0.000014790 0.000005900 0.000001965 19 1 -0.000002637 0.000010925 -0.000001312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351908 RMS 0.000093991 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 = 0.037930448 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 = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 8.50250 # 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 -2.538469 -1.208893 -0.285823 2 6 0 -1.451521 -1.371591 0.492897 3 6 0 -0.653833 -0.228920 0.969689 4 6 0 -1.039806 1.119221 0.474625 5 6 0 -2.268376 1.212709 -0.332038 6 6 0 -2.969784 0.122197 -0.696403 7 1 0 -3.128497 -2.055422 -0.635134 8 1 0 -1.117388 -2.361272 0.804877 9 1 0 -2.575611 2.215027 -0.631758 10 1 0 -3.870687 0.191203 -1.303636 11 8 0 2.332076 1.013817 -0.500156 12 16 0 2.255937 -0.391501 -0.434034 13 8 0 1.867790 -1.458177 -1.266086 14 6 0 -0.305726 2.218385 0.716195 15 1 0 -0.571826 3.201902 0.356040 16 1 0 0.626057 2.212395 1.266348 17 6 0 0.375732 -0.427240 1.812719 18 1 0 0.971952 0.372484 2.227986 19 1 0 0.654413 -1.400717 2.187371 --------------------------------------------------------------------- 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 2.871304 2.524676 1.487128 0.000000 5 C 2.437056 2.833087 2.525775 1.472695 0.000000 6 C 1.458221 2.439460 2.874505 2.467829 1.346830 7 H 1.089387 2.133619 3.469226 3.958858 3.392987 8 H 2.130041 1.090158 2.188372 3.496987 3.923098 9 H 3.441552 3.923297 3.497248 2.187137 1.090351 10 H 2.184266 3.394440 3.961396 3.469484 2.134216 11 O 5.358039 4.581695 3.552533 3.511538 4.607818 12 S 4.865843 3.945253 3.234754 3.737629 4.801386 13 O 4.520860 3.757571 3.587247 4.257602 5.011382 14 C 4.211344 3.775002 2.484903 1.343648 2.441756 15 H 4.871836 4.659338 3.486235 2.137902 2.703446 16 H 4.912094 4.214204 2.772390 2.144051 3.454266 17 C 3.675245 2.443887 1.345375 2.487124 3.778985 18 H 4.598156 3.453339 2.142002 2.771112 4.214194 19 H 4.043263 2.703155 2.137139 3.486254 4.660485 6 7 8 9 10 6 C 0.000000 7 H 2.184255 0.000000 8 H 3.442794 2.492335 0.000000 9 H 2.130608 4.306092 5.013267 0.000000 10 H 1.088632 2.458671 4.305997 2.494897 0.000000 11 O 5.379890 6.265485 4.999314 5.054267 6.308450 12 S 5.257460 5.639256 4.098075 5.493354 6.215407 13 O 5.120961 5.071261 3.743762 5.799880 5.970928 14 C 3.672416 5.297127 4.651873 2.639955 4.571447 15 H 4.042576 5.929456 5.607852 2.442298 4.764590 16 H 4.599064 5.993878 4.916400 3.722028 5.559743 17 C 4.217826 4.574121 2.643035 4.654832 5.303415 18 H 4.914466 5.559304 3.723440 4.915109 5.996363 19 H 4.875472 4.765037 2.444020 5.608399 5.932779 11 12 13 14 15 11 O 0.000000 12 S 1.408932 0.000000 13 O 2.629251 1.407397 0.000000 14 C 3.144598 3.833622 4.708580 0.000000 15 H 3.735430 4.640367 5.504485 1.080660 0.000000 16 H 2.732696 3.511137 4.629063 1.082093 1.800752 17 C 3.354597 2.929906 3.573249 2.943821 4.023736 18 H 3.115126 3.052646 4.045045 2.706534 3.727337 19 H 3.983382 3.233444 3.660867 4.022950 5.103091 16 17 18 19 16 H 0.000000 17 C 2.707186 0.000000 18 H 2.104677 1.080501 0.000000 19 H 3.728762 1.079669 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): 1.5046638 0.6748171 0.5839937 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3361190006 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.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) = -0.128918502087E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.32D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.53D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.92D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.24D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026610 0.000017648 -0.000013635 2 6 0.000018039 0.000018727 -0.000096974 3 6 -0.000047304 0.000038374 -0.000036612 4 6 -0.000112626 0.000054836 -0.000016264 5 6 -0.000186184 0.000015370 0.000141686 6 6 -0.000153629 -0.000032991 0.000134617 7 1 0.000003050 0.000006599 -0.000004047 8 1 0.000003348 0.000023538 -0.000023113 9 1 -0.000014270 -0.000020041 0.000029123 10 1 -0.000005463 -0.000009468 0.000028762 11 8 0.000313681 -0.000127719 0.000128693 12 16 0.000314026 -0.000147359 -0.000022245 13 8 0.000091675 0.000043144 -0.000092688 14 6 -0.000081760 0.000022146 -0.000116126 15 1 -0.000008162 -0.000001137 -0.000005118 16 1 -0.000020711 0.000001943 -0.000031305 17 6 -0.000070671 0.000081996 -0.000004331 18 1 -0.000013886 0.000004703 0.000001200 19 1 -0.000002544 0.000009693 -0.000001623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314026 RMS 0.000087742 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 = 0.044294348 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 = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 8.76812 # 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 -2.540726 -1.209399 -0.286653 2 6 0 -1.449683 -1.370608 0.486618 3 6 0 -0.656789 -0.226108 0.967095 4 6 0 -1.046847 1.121523 0.473773 5 6 0 -2.282118 1.213675 -0.322840 6 6 0 -2.981146 0.121738 -0.687502 7 1 0 -3.127554 -2.057090 -0.638491 8 1 0 -1.108786 -2.360153 0.791593 9 1 0 -2.595969 2.216057 -0.615318 10 1 0 -3.886753 0.189528 -1.287839 11 8 0 2.347849 1.009431 -0.493147 12 16 0 2.264041 -0.395658 -0.434142 13 8 0 1.872291 -1.456789 -1.271421 14 6 0 -0.310494 2.220791 0.707549 15 1 0 -0.579885 3.204044 0.349192 16 1 0 0.626517 2.215104 1.248871 17 6 0 0.371158 -0.422030 1.812515 18 1 0 0.963720 0.379244 2.230022 19 1 0 0.652432 -1.394995 2.186476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346964 0.000000 3 C 2.467380 1.472895 0.000000 4 C 2.871083 2.524511 1.487152 0.000000 5 C 2.437104 2.833142 2.525590 1.472745 0.000000 6 C 1.458278 2.439474 2.874252 2.467720 1.346828 7 H 1.089375 2.133631 3.469162 3.958542 3.392979 8 H 2.130094 1.090146 2.188436 3.496700 3.923126 9 H 3.441631 3.923315 3.496944 2.187213 1.090328 10 H 2.184298 3.394412 3.961079 3.469431 2.134233 11 O 5.372524 4.587567 3.561841 3.531496 4.637599 12 S 4.875420 3.948427 3.243988 3.753416 4.823889 13 O 4.528321 3.759473 3.594687 4.267876 5.028947 14 C 4.210531 3.774216 2.484874 1.343599 2.441983 15 H 4.871106 4.658635 3.486210 2.137866 2.703848 16 H 4.910853 4.212952 2.772325 2.144025 3.454459 17 C 3.674987 2.444027 1.345287 2.487072 3.778247 18 H 4.597671 3.453397 2.141841 2.770878 4.212937 19 H 4.043152 2.703517 2.137112 3.486225 4.659766 6 7 8 9 10 6 C 0.000000 7 H 2.184291 0.000000 8 H 3.442853 2.492471 0.000000 9 H 2.130668 4.306148 5.013263 0.000000 10 H 1.088634 2.458725 4.306043 2.495041 0.000000 11 O 5.405919 6.277318 4.995296 5.090404 6.338300 12 S 5.276730 5.645478 4.091165 5.520288 6.237268 13 O 5.136980 5.075374 3.736164 5.821136 5.989760 14 C 3.672134 5.296028 4.650739 2.640718 4.571348 15 H 4.042450 5.928378 5.606759 2.443561 4.764719 16 H 4.598581 5.992230 4.914606 3.722850 5.559447 17 C 4.217074 4.574040 2.643641 4.653785 5.302453 18 H 4.913270 5.559012 3.724064 4.913371 5.994866 19 H 4.874743 4.765198 2.445224 5.607304 5.931760 11 12 13 14 15 11 O 0.000000 12 S 1.408822 0.000000 13 O 2.629469 1.407303 0.000000 14 C 3.158458 3.844151 4.712268 0.000000 15 H 3.754662 4.653964 5.510256 1.080638 0.000000 16 H 2.729699 3.511424 4.624567 1.082151 1.800786 17 C 3.357449 2.937885 3.582567 2.944504 4.024204 18 H 3.119070 3.064160 4.056676 2.707922 3.728234 19 H 3.979457 3.234749 3.667278 4.023476 5.103468 16 17 18 19 16 H 0.000000 17 C 2.708760 0.000000 18 H 2.108730 1.080500 0.000000 19 H 3.729959 1.079640 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): 1.5077965 0.6711574 0.5806418 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1276647405 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.chk" B after Tr= -0.000475 0.000180 -0.000092 Rot= 1.000000 0.000031 -0.000065 -0.000065 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129361597405E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=7.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.90D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.23D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029470 0.000020629 -0.000008179 2 6 0.000011330 0.000016311 -0.000097457 3 6 -0.000042407 0.000032682 -0.000039744 4 6 -0.000098947 0.000056437 -0.000023590 5 6 -0.000170225 0.000016192 0.000141061 6 6 -0.000149965 -0.000032550 0.000136416 7 1 0.000001813 0.000006605 -0.000003478 8 1 0.000001704 0.000024117 -0.000023259 9 1 -0.000011509 -0.000020673 0.000029294 10 1 -0.000003016 -0.000009548 0.000030438 11 8 0.000279253 -0.000115942 0.000136001 12 16 0.000294753 -0.000131786 -0.000010019 13 8 0.000091526 0.000049717 -0.000084615 14 6 -0.000064805 0.000005887 -0.000130825 15 1 -0.000006027 -0.000001792 -0.000006670 16 1 -0.000022933 -0.000000224 -0.000034814 17 6 -0.000065567 0.000071730 -0.000009216 18 1 -0.000013011 0.000003705 0.000000514 19 1 -0.000002497 0.000008502 -0.000001858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294753 RMS 0.000082653 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 = 0.051104473 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 = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 9.03373 # 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 -2.543421 -1.209768 -0.287225 2 6 0 -1.448031 -1.369716 0.480128 3 6 0 -0.659578 -0.223599 0.964136 4 6 0 -1.053391 1.123542 0.472403 5 6 0 -2.295720 1.214623 -0.313375 6 6 0 -2.992810 0.121434 -0.677996 7 1 0 -3.127366 -2.058440 -0.641449 8 1 0 -1.100450 -2.359127 0.777851 9 1 0 -2.616045 2.217088 -0.598356 10 1 0 -3.903380 0.188163 -1.270899 11 8 0 2.362612 1.005332 -0.485378 12 16 0 2.272064 -0.399541 -0.433926 13 8 0 1.877005 -1.455010 -1.276642 14 6 0 -0.314129 2.222617 0.697448 15 1 0 -0.586537 3.205612 0.340731 16 1 0 0.628438 2.216941 1.229178 17 6 0 0.366710 -0.417299 1.811942 18 1 0 0.955709 0.385416 2.231713 19 1 0 0.650365 -1.389784 2.185275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346958 0.000000 3 C 2.467245 1.472924 0.000000 4 C 2.870811 2.524309 1.487171 0.000000 5 C 2.437152 2.833201 2.525366 1.472794 0.000000 6 C 1.458338 2.439492 2.873955 2.467586 1.346827 7 H 1.089362 2.133646 3.469081 3.958162 3.392964 8 H 2.130160 1.090131 2.188504 3.496354 3.923153 9 H 3.441717 3.923333 3.496583 2.187293 1.090302 10 H 2.184333 3.394381 3.960704 3.469361 2.134254 11 O 5.386567 4.592827 3.570014 3.549704 4.666203 12 S 4.885375 3.951688 3.252700 3.768271 4.846103 13 O 4.536437 3.761566 3.601627 4.277302 5.046430 14 C 4.209583 3.773303 2.484840 1.343547 2.442236 15 H 4.870247 4.657814 3.486181 2.137828 2.704293 16 H 4.909430 4.211520 2.772267 2.144010 3.454680 17 C 3.674694 2.444199 1.345200 2.487015 3.777390 18 H 4.597127 3.453477 2.141682 2.770647 4.211513 19 H 4.043010 2.703921 2.137082 3.486190 4.658927 6 7 8 9 10 6 C 0.000000 7 H 2.184329 0.000000 8 H 3.442920 2.492632 0.000000 9 H 2.130741 4.306210 5.013254 0.000000 10 H 1.088634 2.458786 4.306097 2.495212 0.000000 11 O 5.431292 6.288952 4.990805 5.125246 6.367689 12 S 5.296214 5.652332 4.084389 5.546836 6.259555 13 O 5.153509 5.080485 3.728754 5.842249 6.009401 14 C 3.671804 5.294752 4.649424 2.641582 4.571227 15 H 4.042290 5.927119 5.605488 2.444988 4.764850 16 H 4.598032 5.990341 4.912550 3.723781 5.559109 17 C 4.216207 4.573952 2.644352 4.652565 5.301335 18 H 4.911913 5.558686 3.724785 4.911388 5.993158 19 H 4.873892 4.765366 2.446594 5.606029 5.930568 11 12 13 14 15 11 O 0.000000 12 S 1.408728 0.000000 13 O 2.629676 1.407216 0.000000 14 C 3.169511 3.852806 4.714132 0.000000 15 H 3.771096 4.665707 5.514194 1.080617 0.000000 16 H 2.723060 3.509046 4.617497 1.082220 1.800825 17 C 3.359343 2.945269 3.591265 2.945301 4.024752 18 H 3.121899 3.074830 4.067494 2.709569 3.729321 19 H 3.975017 3.235847 3.673386 4.024092 5.103914 16 17 18 19 16 H 0.000000 17 C 2.710597 0.000000 18 H 2.113449 1.080500 0.000000 19 H 3.731363 1.079613 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): 1.5115278 0.6676191 0.5774052 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9371972535 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.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) = -0.129783448107E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=7.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.88D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.22D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032121 0.000023040 -0.000002746 2 6 0.000004454 0.000014022 -0.000098044 3 6 -0.000038145 0.000027715 -0.000042676 4 6 -0.000085996 0.000059269 -0.000030308 5 6 -0.000155196 0.000017127 0.000140844 6 6 -0.000146772 -0.000031716 0.000138263 7 1 0.000000655 0.000006465 -0.000002920 8 1 0.000000163 0.000024389 -0.000023323 9 1 -0.000008964 -0.000020999 0.000029397 10 1 -0.000000565 -0.000009543 0.000032076 11 8 0.000248324 -0.000104993 0.000142948 12 16 0.000278155 -0.000117795 0.000000947 13 8 0.000091791 0.000055694 -0.000077646 14 6 -0.000050481 -0.000010436 -0.000144639 15 1 -0.000004182 -0.000002443 -0.000008135 16 1 -0.000025532 -0.000002408 -0.000038154 17 6 -0.000060982 0.000062338 -0.000013726 18 1 -0.000012132 0.000002910 -0.000000104 19 1 -0.000002473 0.000007364 -0.000002054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278155 RMS 0.000078647 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 = 0.058128576 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 = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 9.29934 # 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 -2.546560 -1.209995 -0.287516 2 6 0 -1.446606 -1.368923 0.473487 3 6 0 -0.662192 -0.221413 0.960832 4 6 0 -1.059402 1.125267 0.470521 5 6 0 -2.309077 1.215553 -0.303705 6 6 0 -3.004693 0.121295 -0.667936 7 1 0 -3.127971 -2.059459 -0.643962 8 1 0 -1.092486 -2.358206 0.763764 9 1 0 -2.635666 2.218122 -0.580992 10 1 0 -3.920437 0.187124 -1.252914 11 8 0 2.376281 1.001552 -0.476895 12 16 0 2.279972 -0.403130 -0.433396 13 8 0 1.881920 -1.452850 -1.281727 14 6 0 -0.316643 2.223843 0.685961 15 1 0 -0.591775 3.206592 0.330721 16 1 0 0.631742 2.217871 1.207406 17 6 0 0.362418 -0.413081 1.810990 18 1 0 0.947993 0.390960 2.233006 19 1 0 0.648219 -1.385120 2.183772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.467086 1.472953 0.000000 4 C 2.870489 2.524068 1.487187 0.000000 5 C 2.437200 2.833267 2.525105 1.472842 0.000000 6 C 1.458403 2.439515 2.873612 2.467428 1.346828 7 H 1.089349 2.133664 3.468984 3.957718 3.392944 8 H 2.130237 1.090111 2.188578 3.495950 3.923179 9 H 3.441810 3.923351 3.496162 2.187377 1.090273 10 H 2.184369 3.394345 3.960269 3.469274 2.134279 11 O 5.400108 4.597483 3.577013 3.566065 4.693438 12 S 4.895685 3.955071 3.260863 3.782127 4.867887 13 O 4.545203 3.763895 3.608049 4.285841 5.063729 14 C 4.208495 3.772258 2.484800 1.343494 2.442515 15 H 4.869255 4.656872 3.486146 2.137787 2.704785 16 H 4.907817 4.209901 2.772214 2.144004 3.454926 17 C 3.674364 2.444405 1.345113 2.486955 3.776409 18 H 4.596520 3.453578 2.141523 2.770414 4.209912 19 H 4.042839 2.704372 2.137047 3.486149 4.657965 6 7 8 9 10 6 C 0.000000 7 H 2.184368 0.000000 8 H 3.442997 2.492818 0.000000 9 H 2.130827 4.306279 5.013238 0.000000 10 H 1.088632 2.458853 4.306158 2.495410 0.000000 11 O 5.455844 6.300356 4.985935 5.158535 6.396417 12 S 5.315799 5.659825 4.077865 5.572813 6.282124 13 O 5.170460 5.086622 3.721665 5.863075 6.029733 14 C 3.671425 5.293292 4.647920 2.642550 4.571082 15 H 4.042097 5.925673 5.604036 2.446586 4.764985 16 H 4.597413 5.988202 4.910220 3.724825 5.558727 17 C 4.215219 4.573857 2.645172 4.651163 5.300056 18 H 4.910388 5.558326 3.725606 4.909146 5.991227 19 H 4.872914 4.765546 2.448137 5.604567 5.929197 11 12 13 14 15 11 O 0.000000 12 S 1.408651 0.000000 13 O 2.629874 1.407133 0.000000 14 C 3.177746 3.859580 4.714186 0.000000 15 H 3.784679 4.675563 5.516299 1.080596 0.000000 16 H 2.712880 3.504075 4.607919 1.082301 1.800872 17 C 3.360246 2.952014 3.599292 2.946215 4.025384 18 H 3.123523 3.084550 4.077401 2.711478 3.730597 19 H 3.970082 3.236741 3.679170 4.024799 5.104429 16 17 18 19 16 H 0.000000 17 C 2.712703 0.000000 18 H 2.118838 1.080499 0.000000 19 H 3.732975 1.079587 1.801873 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5158332 0.6642154 0.5742995 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7652950603 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.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) = -0.130189063320E-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 -0.000034643 0.000024854 0.000002678 2 6 -0.000002483 0.000011896 -0.000098572 3 6 -0.000034479 0.000023426 -0.000045493 4 6 -0.000073802 0.000062835 -0.000036457 5 6 -0.000141204 0.000018033 0.000140740 6 6 -0.000143959 -0.000030353 0.000140087 7 1 -0.000000418 0.000006202 -0.000002349 8 1 -0.000001243 0.000024305 -0.000023267 9 1 -0.000006691 -0.000020978 0.000029376 10 1 0.000001786 -0.000009417 0.000033594 11 8 0.000220602 -0.000095090 0.000149552 12 16 0.000263994 -0.000105130 0.000010810 13 8 0.000092433 0.000061142 -0.000071656 14 6 -0.000038641 -0.000026412 -0.000157400 15 1 -0.000002615 -0.000003103 -0.000009505 16 1 -0.000028270 -0.000004537 -0.000041155 17 6 -0.000056690 0.000053730 -0.000018070 18 1 -0.000011224 0.000002311 -0.000000669 19 1 -0.000002452 0.000006288 -0.000002245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263994 RMS 0.000075609 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 = 0.064840415 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 = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 9.56495 # 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 -2.550140 -1.210080 -0.287508 2 6 0 -1.445449 -1.368235 0.466760 3 6 0 -0.664629 -0.219558 0.957208 4 6 0 -1.064866 1.126695 0.468147 5 6 0 -2.322092 1.216468 -0.293905 6 6 0 -3.016709 0.121325 -0.657391 7 1 0 -3.129393 -2.060145 -0.645986 8 1 0 -1.084993 -2.357397 0.749461 9 1 0 -2.654677 2.219166 -0.563361 10 1 0 -3.937784 0.186419 -1.234013 11 8 0 2.388811 0.998106 -0.467763 12 16 0 2.287740 -0.406412 -0.432568 13 8 0 1.887021 -1.450326 -1.286661 14 6 0 -0.318097 2.224470 0.673206 15 1 0 -0.595650 3.206989 0.319278 16 1 0 0.636292 2.217892 1.183767 17 6 0 0.358316 -0.409392 1.809644 18 1 0 0.940650 0.395857 2.233839 19 1 0 0.646019 -1.381019 2.181961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346950 0.000000 3 C 2.466902 1.472982 0.000000 4 C 2.870117 2.523790 1.487201 0.000000 5 C 2.437249 2.833337 2.524805 1.472889 0.000000 6 C 1.458472 2.439541 2.873223 2.467244 1.346830 7 H 1.089335 2.133685 3.468869 3.957210 3.392917 8 H 2.130327 1.090087 2.188657 3.495488 3.923205 9 H 3.441911 3.923369 3.495683 2.187465 1.090240 10 H 2.184408 3.394305 3.959774 3.469168 2.134306 11 O 5.413115 4.601570 3.582839 3.580551 4.719165 12 S 4.906323 3.958610 3.268466 3.794953 4.889123 13 O 4.554605 3.766508 3.613952 4.293486 5.080747 14 C 4.207270 3.771083 2.484756 1.343437 2.442820 15 H 4.868133 4.655812 3.486107 2.137744 2.705323 16 H 4.906016 4.208093 2.772163 2.144006 3.455199 17 C 3.673998 2.444644 1.345028 2.486890 3.775305 18 H 4.595850 3.453701 2.141364 2.770177 4.208132 19 H 4.042639 2.704869 2.137010 3.486103 4.656880 6 7 8 9 10 6 C 0.000000 7 H 2.184408 0.000000 8 H 3.443083 2.493031 0.000000 9 H 2.130926 4.306354 5.013216 0.000000 10 H 1.088627 2.458927 4.306226 2.495636 0.000000 11 O 5.479447 6.311516 4.980798 5.190076 6.424311 12 S 5.335375 5.667955 4.071715 5.598058 6.304832 13 O 5.187739 5.093796 3.715029 5.883482 6.050625 14 C 3.670996 5.291651 4.646229 2.643620 4.570915 15 H 4.041872 5.924044 5.602402 2.448354 4.765125 16 H 4.596724 5.985815 4.907618 3.725981 5.558301 17 C 4.214109 4.573754 2.646102 4.649580 5.298614 18 H 4.908693 5.557930 3.726529 4.906644 5.989071 19 H 4.871810 4.765736 2.449852 5.602921 5.927646 11 12 13 14 15 11 O 0.000000 12 S 1.408590 0.000000 13 O 2.630059 1.407056 0.000000 14 C 3.183257 3.864539 4.712510 0.000000 15 H 3.795471 4.683576 5.516637 1.080576 0.000000 16 H 2.699398 3.496683 4.595994 1.082393 1.800926 17 C 3.360140 2.958074 3.606604 2.947245 4.026096 18 H 3.123863 3.093220 4.086310 2.713640 3.732054 19 H 3.964669 3.237417 3.684594 4.025594 5.105012 16 17 18 19 16 H 0.000000 17 C 2.715071 0.000000 18 H 2.124875 1.080499 0.000000 19 H 3.734789 1.079561 1.801884 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5206769 0.6609541 0.5713341 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6119486529 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\IRC XylyleneSO2 Endo.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) = -0.130582656505E-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 -0.000037110 0.000026080 0.000008112 2 6 -0.000009391 0.000009970 -0.000098861 3 6 -0.000031378 0.000019732 -0.000048261 4 6 -0.000062494 0.000066537 -0.000042071 5 6 -0.000128343 0.000018773 0.000140439 6 6 -0.000141426 -0.000028379 0.000141821 7 1 -0.000001399 0.000005845 -0.000001750 8 1 -0.000002489 0.000023852 -0.000023068 9 1 -0.000004717 -0.000020606 0.000029167 10 1 0.000003950 -0.000009152 0.000034902 11 8 0.000195841 -0.000086365 0.000155732 12 16 0.000252019 -0.000093545 0.000019724 13 8 0.000093387 0.000066063 -0.000066539 14 6 -0.000029073 -0.000041510 -0.000168874 15 1 -0.000001320 -0.000003758 -0.000010759 16 1 -0.000030882 -0.000006528 -0.000043640 17 6 -0.000052484 0.000045820 -0.000022424 18 1 -0.000010267 0.000001875 -0.000001201 19 1 -0.000002424 0.000005297 -0.000002450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252019 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 = 0.070762058 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 = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 9.83057 # 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 -9.83057 2 -0.00761 -9.56495 3 -0.00757 -9.29934 4 -0.00753 -9.03373 5 -0.00748 -8.76812 6 -0.00744 -8.50250 7 -0.00739 -8.23687 8 -0.00733 -7.97122 9 -0.00727 -7.70555 10 -0.00721 -7.43988 11 -0.00714 -7.17419 12 -0.00706 -6.90849 13 -0.00698 -6.64278 14 -0.00689 -6.37707 15 -0.00679 -6.11136 16 -0.00667 -5.84564 17 -0.00655 -5.57992 18 -0.00642 -5.31421 19 -0.00627 -5.04849 20 -0.00611 -4.78277 21 -0.00594 -4.51706 22 -0.00574 -4.25134 23 -0.00553 -3.98562 24 -0.00529 -3.71991 25 -0.00503 -3.45419 26 -0.00474 -3.18847 27 -0.00442 -2.92276 28 -0.00407 -2.65704 29 -0.00369 -2.39132 30 -0.00327 -2.12561 31 -0.00282 -1.85989 32 -0.00235 -1.59418 33 -0.00185 -1.32846 34 -0.00135 -1.06275 35 -0.00087 -0.79704 36 -0.00044 -0.53135 37 -0.00013 -0.26569 38 0.00000 0.00000 39 -0.00017 0.26569 40 -0.00080 0.53131 41 -0.00206 0.79698 42 -0.00414 1.06267 43 -0.00719 1.32838 44 -0.01124 1.59410 45 -0.01618 1.85982 46 -0.02182 2.12555 47 -0.02788 2.39128 48 -0.03408 2.65700 49 -0.04011 2.92271 50 -0.04568 3.18838 51 -0.05051 3.45391 52 -0.05442 3.71908 53 -0.05739 3.98361 54 -0.05961 4.24792 55 -0.06130 4.51242 56 -0.06261 4.77695 57 -0.06369 5.04186 58 -0.06461 5.30715 59 -0.06542 5.57261 60 -0.06613 5.83813 61 -0.06676 6.10368 62 -0.06732 6.36925 63 -0.06783 6.63482 64 -0.06828 6.90042 65 -0.06869 7.16605 66 -0.06907 7.43170 67 -0.06940 7.69737 68 -0.06971 7.96306 69 -0.06999 8.22876 70 -0.07024 8.49448 71 -0.07047 8.76020 72 -0.07067 9.02593 73 -0.07085 9.29167 74 -0.07101 9.55741 75 -0.07115 9.82315 76 -0.07127 10.08890 77 -0.07138 10.35464 78 -0.07147 10.62037 79 -0.07155 10.88610 80 -0.07161 11.15182 81 -0.07167 11.41754 82 -0.07172 11.68327 83 -0.07176 11.94899 84 -0.07180 12.21472 -------------------------------------------------------------------------- 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 -2.550140 -1.210080 -0.287508 2 6 0 -1.445449 -1.368235 0.466760 3 6 0 -0.664629 -0.219558 0.957208 4 6 0 -1.064866 1.126695 0.468147 5 6 0 -2.322092 1.216468 -0.293905 6 6 0 -3.016709 0.121325 -0.657391 7 1 0 -3.129393 -2.060145 -0.645986 8 1 0 -1.084993 -2.357397 0.749461 9 1 0 -2.654677 2.219166 -0.563361 10 1 0 -3.937784 0.186419 -1.234013 11 8 0 2.388811 0.998106 -0.467763 12 16 0 2.287740 -0.406412 -0.432568 13 8 0 1.887021 -1.450326 -1.286661 14 6 0 -0.318097 2.224470 0.673206 15 1 0 -0.595650 3.206989 0.319278 16 1 0 0.636292 2.217892 1.183767 17 6 0 0.358316 -0.409392 1.809644 18 1 0 0.940650 0.395857 2.233839 19 1 0 0.646019 -1.381019 2.181961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346950 0.000000 3 C 2.466902 1.472982 0.000000 4 C 2.870117 2.523790 1.487201 0.000000 5 C 2.437249 2.833337 2.524805 1.472889 0.000000 6 C 1.458472 2.439541 2.873223 2.467244 1.346830 7 H 1.089335 2.133685 3.468869 3.957210 3.392917 8 H 2.130327 1.090087 2.188657 3.495488 3.923205 9 H 3.441911 3.923369 3.495683 2.187465 1.090240 10 H 2.184408 3.394305 3.959774 3.469168 2.134306 11 O 5.413115 4.601570 3.582839 3.580551 4.719165 12 S 4.906323 3.958610 3.268466 3.794953 4.889123 13 O 4.554605 3.766508 3.613952 4.293486 5.080747 14 C 4.207270 3.771083 2.484756 1.343437 2.442820 15 H 4.868133 4.655812 3.486107 2.137744 2.705323 16 H 4.906016 4.208093 2.772163 2.144006 3.455199 17 C 3.673998 2.444644 1.345028 2.486890 3.775305 18 H 4.595850 3.453701 2.141364 2.770177 4.208132 19 H 4.042639 2.704869 2.137010 3.486103 4.656880 6 7 8 9 10 6 C 0.000000 7 H 2.184408 0.000000 8 H 3.443083 2.493031 0.000000 9 H 2.130926 4.306354 5.013216 0.000000 10 H 1.088627 2.458927 4.306226 2.495636 0.000000 11 O 5.479447 6.311516 4.980798 5.190076 6.424311 12 S 5.335375 5.667955 4.071715 5.598058 6.304832 13 O 5.187739 5.093796 3.715029 5.883482 6.050625 14 C 3.670996 5.291651 4.646229 2.643620 4.570915 15 H 4.041872 5.924044 5.602402 2.448354 4.765125 16 H 4.596724 5.985815 4.907618 3.725981 5.558301 17 C 4.214109 4.573754 2.646102 4.649580 5.298614 18 H 4.908693 5.557930 3.726529 4.906644 5.989071 19 H 4.871810 4.765736 2.449852 5.602921 5.927646 11 12 13 14 15 11 O 0.000000 12 S 1.408590 0.000000 13 O 2.630059 1.407056 0.000000 14 C 3.183257 3.864539 4.712510 0.000000 15 H 3.795471 4.683576 5.516637 1.080576 0.000000 16 H 2.699398 3.496683 4.595994 1.082393 1.800926 17 C 3.360140 2.958074 3.606604 2.947245 4.026096 18 H 3.123863 3.093220 4.086310 2.713640 3.732054 19 H 3.964669 3.237417 3.684594 4.025594 5.105012 16 17 18 19 16 H 0.000000 17 C 2.715071 0.000000 18 H 2.124875 1.080499 0.000000 19 H 3.734789 1.079561 1.801884 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5206769 0.6609541 0.5713341 ********************************************************************** 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 -0.39697 -0.35204 -0.31919 Alpha virt. eigenvalues -- -0.02976 -0.01290 0.01531 0.03718 0.03973 Alpha virt. eigenvalues -- 0.09352 0.11225 0.13954 0.14317 0.15385 Alpha virt. eigenvalues -- 0.16796 0.18938 0.19573 0.19906 0.21106 Alpha virt. eigenvalues -- 0.21447 0.21705 0.22046 0.22288 0.22488 Alpha virt. eigenvalues -- 0.22668 0.22791 0.23884 0.30516 0.31330 Alpha virt. eigenvalues -- 0.31678 0.32812 0.35404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.110235 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.194932 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.901485 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.984097 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148146 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155991 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 0.853630 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.843952 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 6.582264 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.855094 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 6.571773 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.317296 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 4.428338 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834479 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 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 0.839113 Mulliken charges: 1 1 C -0.110235 2 C -0.194932 3 C 0.098515 4 C 0.015903 5 C -0.148146 6 C -0.155991 7 H 0.146370 8 H 0.156048 9 H 0.150431 10 H 0.149115 11 O -0.582264 12 S 1.144906 13 O -0.571773 14 C -0.317296 15 H 0.156076 16 H 0.165202 17 C -0.428338 18 H 0.165521 19 H 0.160887 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 0.098515 4 C 0.015903 5 C 0.002285 6 C -0.006876 11 O -0.582264 12 S 1.144906 13 O -0.571773 14 C 0.003982 17 C -0.101930 APT charges: 1 1 C -0.110235 2 C -0.194932 3 C 0.098515 4 C 0.015903 5 C -0.148146 6 C -0.155991 7 H 0.146370 8 H 0.156048 9 H 0.150431 10 H 0.149115 11 O -0.582264 12 S 1.144906 13 O -0.571773 14 C -0.317296 15 H 0.156076 16 H 0.165202 17 C -0.428338 18 H 0.165521 19 H 0.160887 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 0.098515 4 C 0.015903 5 C 0.002285 6 C -0.006876 11 O -0.582264 12 S 1.144906 13 O -0.571773 14 C 0.003982 17 C -0.101930 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.2629 Z= 1.4869 Tot= 1.5154 N-N= 3.286119486529D+02 E-N=-5.858641939325D+02 KE=-3.419243582587D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.540 17.861 120.046 34.991 10.026 44.921 This type of calculation cannot be archived. THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 0 hours 7 minutes 48.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 07 15:25:01 2017.