Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7688. 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 13-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 En do IRC PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=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=200,44=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=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.12937 2.02188 0.52466 C -0.76271 0.99856 0.35239 C -0.48968 -0.33518 0.88071 C 0.67837 -0.62059 1.54622 H -2.10987 2.17184 -0.90117 H 0.88662 2.04204 1.3008 C -1.9358 1.17366 -0.49836 C -1.42789 -1.40192 0.54139 C -2.51562 -1.17094 -0.23119 C -2.77857 0.14906 -0.76692 H -1.21499 -2.39382 0.93892 H -3.21967 -1.9662 -0.47658 H -3.66158 0.27922 -1.38878 S 2.06547 -0.27962 -0.28937 O 1.76721 1.13226 -0.44899 O 1.81705 -1.38205 -1.15888 H 1.24499 0.12945 2.08551 H 0.90996 -1.62711 1.87109 H 0.05814 2.94949 -0.03029 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.129374 2.021880 0.524656 2 6 0 -0.762714 0.998559 0.352390 3 6 0 -0.489678 -0.335181 0.880709 4 6 0 0.678367 -0.620590 1.546219 5 1 0 -2.109873 2.171837 -0.901168 6 1 0 0.886621 2.042045 1.300798 7 6 0 -1.935803 1.173660 -0.498363 8 6 0 -1.427886 -1.401916 0.541387 9 6 0 -2.515621 -1.170936 -0.231187 10 6 0 -2.778567 0.149057 -0.766923 11 1 0 -1.214988 -2.393820 0.938917 12 1 0 -3.219672 -1.966197 -0.476577 13 1 0 -3.661576 0.279223 -1.388775 14 16 0 2.065471 -0.279615 -0.289367 15 8 0 1.767205 1.132264 -0.448993 16 8 0 1.817050 -1.382051 -1.158878 17 1 0 1.244987 0.129454 2.085511 18 1 0 0.909961 -1.627105 1.871094 19 1 0 0.058141 2.949491 -0.030287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368460 0.000000 3 C 2.462871 1.460319 0.000000 4 C 2.885764 2.474588 1.374297 0.000000 5 H 2.658889 2.182390 3.476386 4.643451 0.000000 6 H 1.084540 2.169942 2.778827 2.682019 3.720817 7 C 2.455810 1.459650 2.503941 3.772736 1.090371 8 C 3.761345 2.498090 1.460581 2.460987 3.913794 9 C 4.214424 2.849553 2.457487 3.696432 3.433313 10 C 3.692122 2.457271 2.861501 4.230056 2.134669 11 H 4.634364 3.472290 2.183451 2.664198 5.003195 12 H 5.303144 3.938732 3.457645 4.593155 4.305259 13 H 4.590139 3.457239 3.948289 5.315916 2.495502 14 S 3.115764 3.169260 2.810863 2.325876 4.880309 15 O 2.102831 2.657176 3.002503 2.870355 4.039419 16 O 4.155633 3.821834 3.252206 3.032156 5.302571 17 H 2.694835 2.791042 2.162521 1.083725 4.934234 18 H 3.967027 3.463873 2.146839 1.082706 5.588989 19 H 1.083281 2.150902 3.452403 3.951649 2.462410 6 7 8 9 10 6 H 0.000000 7 C 3.457911 0.000000 8 C 4.218355 2.823588 0.000000 9 C 4.923969 2.429959 1.354027 0.000000 10 C 4.614377 1.353583 2.437526 1.448632 0.000000 11 H 4.921851 3.913089 1.089600 2.134534 3.438153 12 H 6.007221 3.392270 2.136624 1.090112 2.180177 13 H 5.570228 2.138023 3.397223 2.180868 1.087818 14 S 3.050970 4.262145 3.762081 4.667359 4.886361 15 O 2.159838 3.703568 4.196609 4.867727 4.661740 16 O 4.317423 4.588229 3.663455 4.435901 4.859796 17 H 2.098143 4.228971 3.445818 4.604376 4.932114 18 H 3.713279 4.642950 2.698955 4.045032 4.870228 19 H 1.811525 2.710809 4.633555 4.862359 4.053637 11 12 13 14 15 11 H 0.000000 12 H 2.491032 0.000000 13 H 4.306867 2.463594 0.000000 14 S 4.091449 5.550887 5.858333 0.000000 15 O 4.822140 5.871130 5.575171 1.451842 0.000000 16 O 3.823307 5.116183 5.729575 1.425878 2.613083 17 H 3.705815 5.557808 6.013938 2.545698 2.775257 18 H 2.443811 4.762396 5.929569 2.796162 3.705643 19 H 5.577740 5.925135 4.776203 3.810987 2.529531 16 17 18 19 16 O 0.000000 17 H 3.624633 0.000000 18 H 3.172317 1.801032 0.000000 19 H 4.809338 3.719921 5.028526 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6575177 0.8107671 0.6888887 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0635583304 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.540825219321E-02 A.U. after 22 cycles NFock= 21 Conv=0.98D-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=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.80D-06 Max=9.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.33D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.46D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=4.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08153 -1.01589 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74640 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56410 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43961 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37827 -0.34187 -0.31061 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16929 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28456 0.29400 Alpha virt. eigenvalues -- 0.30004 0.30519 0.33597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.101436 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.141949 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808425 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.529645 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856485 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848868 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.079265 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.243028 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.058287 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.209066 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.838216 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857454 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846397 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 4.808460 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.645454 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.621901 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.826674 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826409 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 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 S 0.000000 15 O 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.852580 Mulliken charges: 1 1 C -0.101436 2 C -0.141949 3 C 0.191575 4 C -0.529645 5 H 0.143515 6 H 0.151132 7 C -0.079265 8 C -0.243028 9 C -0.058287 10 C -0.209066 11 H 0.161784 12 H 0.142546 13 H 0.153603 14 S 1.191540 15 O -0.645454 16 O -0.621901 17 H 0.173326 18 H 0.173591 19 H 0.147420 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.197116 2 C -0.141949 3 C 0.191575 4 C -0.182728 7 C 0.064249 8 C -0.081244 9 C 0.084258 10 C -0.055463 14 S 1.191540 15 O -0.645454 16 O -0.621901 APT charges: 1 1 C -0.101436 2 C -0.141949 3 C 0.191575 4 C -0.529645 5 H 0.143515 6 H 0.151132 7 C -0.079265 8 C -0.243028 9 C -0.058287 10 C -0.209066 11 H 0.161784 12 H 0.142546 13 H 0.153603 14 S 1.191540 15 O -0.645454 16 O -0.621901 17 H 0.173326 18 H 0.173591 19 H 0.147420 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.197116 2 C -0.141949 3 C 0.191575 4 C -0.182728 7 C 0.064249 8 C -0.081244 9 C 0.084258 10 C -0.055463 14 S 1.191540 15 O -0.645454 16 O -0.621901 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4334 Y= 1.3981 Z= 2.4957 Tot= 2.8933 N-N= 3.410635583304D+02 E-N=-6.107073434459D+02 KE=-3.438852426646D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.483 5.271 124.269 19.022 1.583 50.916 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015938 -0.000007361 -0.000012247 2 6 -0.000003500 -0.000002697 0.000000084 3 6 -0.000000562 0.000000515 0.000002323 4 6 0.000003743 0.000002742 -0.000009173 5 1 0.000000148 0.000000057 -0.000000655 6 1 -0.000002446 -0.000000588 0.000001742 7 6 0.000001329 0.000000626 0.000001422 8 6 0.000000869 0.000000078 0.000000952 9 6 -0.000000399 0.000001193 -0.000000664 10 6 -0.000000534 -0.000001109 0.000000271 11 1 -0.000000006 -0.000000006 -0.000000351 12 1 -0.000000168 -0.000000330 -0.000000095 13 1 0.000000320 0.000000017 0.000000232 14 16 -0.000005195 -0.000004134 0.000007658 15 8 -0.000004703 0.000007777 0.000002889 16 8 -0.000000879 0.000000908 0.000001810 17 1 0.000000165 -0.000001651 -0.000000948 18 1 0.000000047 0.000001441 0.000000393 19 1 -0.000004165 0.000002521 0.000004358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015938 RMS 0.000003876 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 0.104807 2.022276 0.532921 2 6 0 -0.802520 1.003922 0.370011 3 6 0 -0.531096 -0.325696 0.897345 4 6 0 0.648395 -0.611680 1.552418 5 1 0 -2.148728 2.180949 -0.880054 6 1 0 0.842548 2.051458 1.328428 7 6 0 -1.974618 1.182690 -0.477635 8 6 0 -1.468710 -1.391562 0.562245 9 6 0 -2.557609 -1.160355 -0.210930 10 6 0 -2.819859 0.158183 -0.745883 11 1 0 -1.256508 -2.383489 0.959877 12 1 0 -3.261387 -1.956240 -0.455306 13 1 0 -3.703168 0.290452 -1.366748 14 16 0 2.019336 -0.269590 -0.262565 15 8 0 1.709839 1.146746 -0.421319 16 8 0 1.773716 -1.370113 -1.137939 17 1 0 1.201846 0.136568 2.108508 18 1 0 0.876569 -1.618987 1.878026 19 1 0 0.039852 2.945171 -0.031364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373619 0.000000 3 C 2.459706 1.455897 0.000000 4 C 2.876211 2.472531 1.379169 0.000000 5 H 2.664599 2.181818 3.472628 4.641076 0.000000 6 H 1.085333 2.173050 2.779136 2.679584 3.720469 7 C 2.459703 1.457490 2.499911 3.771084 1.090310 8 C 3.759137 2.493813 1.458589 2.463898 3.912222 9 C 4.215557 2.846388 2.455949 3.699852 3.432087 10 C 3.696465 2.455636 2.858806 4.231272 2.135416 11 H 4.631008 3.468227 2.182806 2.668158 5.001549 12 H 5.304380 3.935699 3.455839 4.596215 4.305200 13 H 4.594412 3.455304 3.945604 5.317092 2.495422 14 S 3.090448 3.159882 2.802364 2.300145 4.874339 15 O 2.062342 2.637907 2.988101 2.848572 4.021013 16 O 4.133441 3.814046 3.247360 3.013236 5.297368 17 H 2.691071 2.791443 2.164184 1.084167 4.933288 18 H 3.957743 3.460217 2.148455 1.082937 5.585601 19 H 1.083684 2.153867 3.447761 3.940797 2.468641 6 7 8 9 10 6 H 0.000000 7 C 3.457319 0.000000 8 C 4.217030 2.822068 0.000000 9 C 4.924068 2.429171 1.355344 0.000000 10 C 4.615245 1.354992 2.436906 1.446891 0.000000 11 H 4.920429 3.911490 1.089523 2.135347 3.437118 12 H 6.007132 3.392514 2.137279 1.090163 2.179487 13 H 5.570337 2.138806 3.397497 2.180151 1.087751 14 S 3.050140 4.255237 3.755742 4.663106 4.882048 15 O 2.152281 3.685063 4.184923 4.855728 4.647662 16 O 4.319397 4.582883 3.661204 4.434379 4.856987 17 H 2.098672 4.227580 3.443542 4.603836 4.931746 18 H 3.711521 4.639806 2.698766 4.045696 4.868964 19 H 1.814409 2.713593 4.629837 4.861522 4.056573 11 12 13 14 15 11 H 0.000000 12 H 2.490949 0.000000 13 H 4.306888 2.464451 0.000000 14 S 4.085840 5.546889 5.854905 0.000000 15 O 4.813468 5.860270 5.561269 1.458423 0.000000 16 O 3.822305 5.114860 5.727659 1.427502 2.617672 17 H 3.703180 5.556387 6.013338 2.540717 2.771018 18 H 2.444888 4.762442 5.928617 2.776495 3.691965 19 H 5.572946 5.924672 4.779224 3.782393 2.485006 16 17 18 19 16 O 0.000000 17 H 3.624437 0.000000 18 H 3.156400 1.800250 0.000000 19 H 4.780426 3.717194 5.017710 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6663327 0.8141316 0.6909921 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4293280823 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= -0.078133 0.017441 0.037563 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) = -0.558072309309E-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=4.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.90D-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 0.002425288 -0.000878214 -0.001294888 2 6 -0.000162789 -0.000776245 -0.000286184 3 6 -0.000352169 0.000147872 -0.000561694 4 6 0.001604045 0.000016124 -0.001428233 5 1 0.000023129 -0.000003696 0.000006608 6 1 -0.000190087 0.000063327 0.000008561 7 6 0.000409277 0.000044161 0.000200932 8 6 0.000202085 0.000172901 0.000190869 9 6 -0.000147992 0.000237191 -0.000062453 10 6 -0.000026818 -0.000191717 0.000126711 11 1 0.000002005 0.000008249 0.000004633 12 1 0.000001461 0.000005210 0.000007524 13 1 0.000003599 0.000014456 0.000014034 14 16 -0.001207326 -0.000231224 0.001950842 15 8 -0.002418073 0.001284850 0.001141154 16 8 -0.000262237 0.000302276 0.000126779 17 1 -0.000097043 -0.000090932 0.000042370 18 1 0.000040715 -0.000007068 -0.000072519 19 1 0.000152930 -0.000117520 -0.000115046 ------------------------------------------------------------------- Cartesian Forces: Max 0.002425288 RMS 0.000713031 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 = 0.000003070 at pt 43 Maximum DWI gradient std dev = 0.071467730 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 0.26572 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.122815 2.013113 0.521174 2 6 0 -0.801715 0.999508 0.367839 3 6 0 -0.531930 -0.325113 0.893793 4 6 0 0.660111 -0.611457 1.538994 5 1 0 -2.146489 2.180654 -0.878728 6 1 0 0.837517 2.053402 1.337750 7 6 0 -1.972146 1.182498 -0.476369 8 6 0 -1.467958 -1.390279 0.563285 9 6 0 -2.558262 -1.158996 -0.210982 10 6 0 -2.819825 0.157556 -0.744896 11 1 0 -1.256283 -2.382349 0.960577 12 1 0 -3.261219 -1.955929 -0.454542 13 1 0 -3.703013 0.292108 -1.365320 14 16 0 2.015239 -0.269418 -0.256168 15 8 0 1.694216 1.153380 -0.413448 16 8 0 1.771981 -1.368218 -1.137202 17 1 0 1.198100 0.134357 2.113708 18 1 0 0.882733 -1.619365 1.867438 19 1 0 0.060522 2.932530 -0.049829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380458 0.000000 3 C 2.456591 1.450528 0.000000 4 C 2.865836 2.470577 1.385366 0.000000 5 H 2.671617 2.181159 3.468069 4.638779 0.000000 6 H 1.085918 2.176810 2.780255 2.678330 3.719309 7 C 2.464523 1.454675 2.494886 3.769449 1.090231 8 C 3.757048 2.488606 1.456009 2.467235 3.910418 9 C 4.217405 2.842469 2.453959 3.704071 3.430555 10 C 3.702048 2.453535 2.855300 4.232906 2.136403 11 H 4.627643 3.463370 2.182056 2.672675 4.999651 12 H 5.306317 3.931930 3.453489 4.599850 4.305099 13 H 4.599747 3.452793 3.942121 5.318677 2.495224 14 S 3.065205 3.151950 2.795278 2.275076 4.869334 15 O 2.020387 2.619878 2.974986 2.827729 4.002849 16 O 4.111370 3.807254 3.243611 2.995157 5.292987 17 H 2.687402 2.792097 2.166174 1.084420 4.932371 18 H 3.947759 3.456104 2.150429 1.083196 5.581914 19 H 1.084090 2.157423 3.442914 3.929849 2.474528 6 7 8 9 10 6 H 0.000000 7 C 3.455967 0.000000 8 C 4.215917 2.820332 0.000000 9 C 4.924368 2.428283 1.357110 0.000000 10 C 4.616038 1.356899 2.436119 1.444572 0.000000 11 H 4.919569 3.909656 1.089427 2.136421 3.435756 12 H 6.007220 3.392920 2.138158 1.090216 2.178520 13 H 5.570023 2.139843 3.397855 2.179140 1.087681 14 S 3.053375 4.249210 3.749732 4.659432 4.878423 15 O 2.147246 3.667018 4.174153 4.844755 4.634446 16 O 4.325054 4.578356 3.659146 4.433132 4.854541 17 H 2.101159 4.225821 3.440376 4.602956 4.931113 18 H 3.711042 4.636184 2.697970 4.046260 4.867307 19 H 1.817130 2.715932 4.625888 4.860513 4.059557 11 12 13 14 15 11 H 0.000000 12 H 2.490816 0.000000 13 H 4.306856 2.465434 0.000000 14 S 4.080172 5.542985 5.851832 0.000000 15 O 4.805702 5.850284 5.547786 1.467019 0.000000 16 O 3.820932 5.113172 5.725756 1.429250 2.624561 17 H 3.699664 5.554343 6.012440 2.539108 2.769667 18 H 2.445390 4.762059 5.927353 2.759462 3.680904 19 H 5.568019 5.924085 4.781897 3.757122 2.442652 16 17 18 19 16 O 0.000000 17 H 3.627049 0.000000 18 H 3.143517 1.798790 0.000000 19 H 4.754776 3.715474 5.007163 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6745939 0.8172412 0.6928852 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7626696875 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= 0.000219 -0.000118 -0.000107 Rot= 1.000000 0.000020 -0.000001 0.000034 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.620644485849E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=9.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.47D-04 Max=5.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.10D-05 Max=9.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.79D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.73D-06 Max=9.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.45D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.28D-07 Max=6.36D-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=5.65D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005664095 -0.002428115 -0.003258863 2 6 -0.000143183 -0.001577707 -0.000676996 3 6 -0.000607178 0.000240410 -0.001200709 4 6 0.003648282 0.000088727 -0.003624620 5 1 0.000051724 -0.000007624 0.000027486 6 1 -0.000306709 0.000101213 0.000107120 7 6 0.000834016 0.000042682 0.000469274 8 6 0.000359219 0.000409105 0.000397677 9 6 -0.000292860 0.000485752 -0.000111498 10 6 -0.000045003 -0.000358773 0.000292741 11 1 0.000005756 0.000023810 0.000013675 12 1 0.000006953 0.000008676 0.000014762 13 1 0.000005708 0.000036354 0.000029681 14 16 -0.002933465 -0.000325631 0.004755606 15 8 -0.005989153 0.003007138 0.002961327 16 8 -0.000645678 0.000669882 0.000282642 17 1 -0.000170957 -0.000134980 0.000109978 18 1 0.000121518 -0.000008216 -0.000214163 19 1 0.000436916 -0.000272702 -0.000375118 ------------------------------------------------------------------- Cartesian Forces: Max 0.005989153 RMS 0.001718916 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 = 0.000004402 at pt 68 Maximum DWI gradient std dev = 0.039572984 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 0.53138 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.141440 2.004052 0.509478 2 6 0 -0.801499 0.994788 0.365683 3 6 0 -0.533368 -0.324406 0.890077 4 6 0 0.671914 -0.611054 1.526047 5 1 0 -2.144439 2.180309 -0.877435 6 1 0 0.830774 2.056762 1.347684 7 6 0 -1.969716 1.182414 -0.474841 8 6 0 -1.467113 -1.388905 0.564448 9 6 0 -2.559062 -1.157537 -0.211220 10 6 0 -2.819895 0.156624 -0.743927 11 1 0 -1.255975 -2.381232 0.961100 12 1 0 -3.260883 -1.955767 -0.454025 13 1 0 -3.702726 0.293621 -1.364220 14 16 0 2.011499 -0.269652 -0.250034 15 8 0 1.678720 1.161028 -0.405604 16 8 0 1.770293 -1.366727 -1.136599 17 1 0 1.193126 0.131872 2.120080 18 1 0 0.887737 -1.619481 1.858357 19 1 0 0.079241 2.920949 -0.066536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388678 0.000000 3 C 2.453965 1.444700 0.000000 4 C 2.855450 2.469032 1.392598 0.000000 5 H 2.679522 2.180433 3.463127 4.636839 0.000000 6 H 1.086531 2.180924 2.782130 2.678487 3.717299 7 C 2.470011 1.451349 2.489298 3.768062 1.090139 8 C 3.755346 2.482849 1.452952 2.470862 3.908591 9 C 4.219925 2.838018 2.451612 3.708901 3.428843 10 C 3.708574 2.451055 2.851239 4.234955 2.137607 11 H 4.624657 3.458118 2.181224 2.677583 4.997723 12 H 5.308890 3.927629 3.450694 4.603893 4.304979 13 H 4.605859 3.449829 3.938102 5.320673 2.494957 14 S 3.040347 3.144976 2.789121 2.250668 4.864952 15 O 1.977699 2.602692 2.962877 2.808062 3.984733 16 O 4.089607 3.801016 3.240479 2.977778 5.289022 17 H 2.684239 2.793038 2.168381 1.084655 4.931585 18 H 3.937820 3.451956 2.152748 1.083482 5.578266 19 H 1.084601 2.161622 3.438419 3.919519 2.480092 6 7 8 9 10 6 H 0.000000 7 C 3.453814 0.000000 8 C 4.215016 2.818583 0.000000 9 C 4.924722 2.427384 1.359245 0.000000 10 C 4.616572 1.359211 2.435267 1.441815 0.000000 11 H 4.919325 3.907803 1.089323 2.137709 3.434192 12 H 6.007346 3.393483 2.139213 1.090265 2.177318 13 H 5.569176 2.141091 3.398326 2.177897 1.087623 14 S 3.059251 4.243714 3.743908 4.656165 4.875244 15 O 2.143681 3.649155 4.164063 4.834493 4.621777 16 O 4.332970 4.574244 3.657164 4.432088 4.852279 17 H 2.105491 4.223840 3.436513 4.601788 4.930262 18 H 3.711979 4.632437 2.696792 4.046847 4.865488 19 H 1.819791 2.717985 4.622141 4.859591 4.062676 11 12 13 14 15 11 H 0.000000 12 H 2.490633 0.000000 13 H 4.306801 2.466460 0.000000 14 S 4.074555 5.539188 5.849022 0.000000 15 O 4.798742 5.840928 5.534555 1.477089 0.000000 16 O 3.819406 5.111321 5.723854 1.430997 2.632924 17 H 3.695541 5.551797 6.011312 2.539369 2.770206 18 H 2.445576 4.761434 5.925987 2.744119 3.671839 19 H 5.563448 5.923591 4.784361 3.734599 2.402212 16 17 18 19 16 O 0.000000 17 H 3.631099 0.000000 18 H 3.132500 1.796941 0.000000 19 H 4.731687 3.714967 4.997437 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6823114 0.8201698 0.6946154 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0700299916 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= 0.000157 -0.000094 -0.000060 Rot= 1.000000 0.000016 0.000009 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) = -0.746919299763E-02 A.U. after 16 cycles NFock= 15 Conv=0.60D-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=3.76D-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=7.43D-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=7.56D-09 Max=7.83D-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 0.010235176 -0.004582198 -0.005976072 2 6 -0.000248359 -0.002683256 -0.001199652 3 6 -0.001082470 0.000371117 -0.002076385 4 6 0.006379335 0.000264503 -0.006511367 5 1 0.000087136 -0.000015609 0.000053579 6 1 -0.000488028 0.000189443 0.000279201 7 6 0.001371274 0.000058150 0.000918191 8 6 0.000577335 0.000760553 0.000707114 9 6 -0.000529935 0.000842952 -0.000225055 10 6 -0.000096897 -0.000665575 0.000511897 11 1 0.000013971 0.000045124 0.000019410 12 1 0.000019462 0.000007981 0.000017432 13 1 0.000014040 0.000062326 0.000040345 14 16 -0.004954721 -0.000777662 0.008360145 15 8 -0.010803453 0.005817942 0.005442194 16 8 -0.001157920 0.000964482 0.000422283 17 1 -0.000293368 -0.000189647 0.000243401 18 1 0.000196947 -0.000001856 -0.000364505 19 1 0.000760475 -0.000468770 -0.000662158 ------------------------------------------------------------------- Cartesian Forces: Max 0.010803453 RMS 0.003090694 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 = 0.000004740 at pt 68 Maximum DWI gradient std dev = 0.017377793 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 0.79708 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.160590 1.995094 0.497841 2 6 0 -0.801798 0.989889 0.363483 3 6 0 -0.535307 -0.323704 0.886256 4 6 0 0.683707 -0.610522 1.513598 5 1 0 -2.142555 2.179932 -0.876209 6 1 0 0.822616 2.061239 1.357718 7 6 0 -1.967323 1.182450 -0.473088 8 6 0 -1.466179 -1.387472 0.565726 9 6 0 -2.560008 -1.155993 -0.211617 10 6 0 -2.820059 0.155422 -0.742967 11 1 0 -1.255628 -2.380174 0.961462 12 1 0 -3.260406 -1.955736 -0.453722 13 1 0 -3.702321 0.295009 -1.363422 14 16 0 2.008088 -0.270242 -0.244142 15 8 0 1.663353 1.169567 -0.397801 16 8 0 1.768639 -1.365561 -1.136091 17 1 0 1.187281 0.129146 2.127096 18 1 0 0.891873 -1.619412 1.850454 19 1 0 0.096144 2.910441 -0.081524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398099 0.000000 3 C 2.451930 1.438692 0.000000 4 C 2.845110 2.467956 1.400649 0.000000 5 H 2.688244 2.179603 3.457994 4.635253 0.000000 6 H 1.087218 2.185181 2.784634 2.679908 3.714398 7 C 2.476107 1.447543 2.483341 3.766913 1.090038 8 C 3.754030 2.476721 1.449437 2.474697 3.906793 9 C 4.223071 2.833169 2.448968 3.714242 3.427002 10 C 3.715947 2.448253 2.846756 4.237350 2.139020 11 H 4.622076 3.452661 2.180273 2.682824 4.995823 12 H 5.312037 3.922917 3.447497 4.608251 4.304862 13 H 4.612664 3.446461 3.933680 5.323014 2.494631 14 S 3.015880 3.138884 2.783795 2.226977 4.861141 15 O 1.934416 2.586273 2.951739 2.789601 3.966692 16 O 4.068115 3.795262 3.237827 2.961083 5.285404 17 H 2.681479 2.794217 2.170730 1.084932 4.930860 18 H 3.927975 3.447906 2.155314 1.083819 5.574716 19 H 1.085209 2.166300 3.434388 3.909837 2.485345 6 7 8 9 10 6 H 0.000000 7 C 3.450780 0.000000 8 C 4.214196 2.816874 0.000000 9 C 4.924991 2.426511 1.361728 0.000000 10 C 4.616720 1.361903 2.434376 1.438669 0.000000 11 H 4.919581 3.905987 1.089218 2.139191 3.432458 12 H 6.007368 3.394208 2.140431 1.090303 2.175903 13 H 5.567695 2.142537 3.398924 2.176452 1.087583 14 S 3.067100 4.238705 3.738264 4.653290 4.872475 15 O 2.140973 3.631480 4.154613 4.824901 4.609621 16 O 4.342465 4.570487 3.655231 4.431225 4.850163 17 H 2.111376 4.221604 3.432035 4.600363 4.929171 18 H 3.714133 4.628637 2.695317 4.047514 4.863569 19 H 1.822175 2.719775 4.618641 4.858802 4.065941 11 12 13 14 15 11 H 0.000000 12 H 2.490387 0.000000 13 H 4.306739 2.467528 0.000000 14 S 4.069047 5.535507 5.846458 0.000000 15 O 4.792569 5.832156 5.521570 1.488456 0.000000 16 O 3.817769 5.109328 5.721938 1.432702 2.642543 17 H 3.690962 5.548809 6.009946 2.540867 2.772044 18 H 2.445573 4.760647 5.924578 2.730116 3.664456 19 H 5.559291 5.923229 4.786657 3.714662 2.363644 16 17 18 19 16 O 0.000000 17 H 3.636003 0.000000 18 H 3.122918 1.794785 0.000000 19 H 4.711002 3.715399 4.988516 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6895100 0.8229293 0.6961904 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3547167588 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= 0.000107 -0.000074 -0.000028 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) = -0.955815268583E-02 A.U. after 16 cycles NFock= 15 Conv=0.85D-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=2.57D-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=1.71D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.27D-08 Max=5.53D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.70D-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 0.016069803 -0.007243055 -0.009350827 2 6 -0.000521686 -0.004037194 -0.001893399 3 6 -0.001803951 0.000461075 -0.003171894 4 6 0.009700501 0.000506442 -0.009892824 5 1 0.000126965 -0.000026939 0.000081227 6 1 -0.000750921 0.000340332 0.000497728 7 6 0.002010209 0.000127012 0.001548178 8 6 0.000867363 0.001202509 0.001131541 9 6 -0.000879621 0.001315099 -0.000410930 10 6 -0.000190051 -0.001137698 0.000787150 11 1 0.000024385 0.000068305 0.000020630 12 1 0.000039334 0.000002919 0.000014773 13 1 0.000029112 0.000091205 0.000043624 14 16 -0.007102090 -0.001737532 0.012614349 15 8 -0.016721090 0.009834158 0.008473119 16 8 -0.001788449 0.001165485 0.000542298 17 1 -0.000465573 -0.000262292 0.000430174 18 1 0.000263417 0.000007646 -0.000514228 19 1 0.001092343 -0.000677478 -0.000950689 ------------------------------------------------------------------- Cartesian Forces: Max 0.016721090 RMS 0.004791187 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 = 0.000003858 at pt 69 Maximum DWI gradient std dev = 0.009309456 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 1.06281 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.180138 1.986184 0.486243 2 6 0 -0.802455 0.984988 0.361179 3 6 0 -0.537564 -0.323147 0.882400 4 6 0 0.695382 -0.609921 1.501608 5 1 0 -2.140801 2.179543 -0.875069 6 1 0 0.813305 2.066595 1.367387 7 6 0 -1.964969 1.182606 -0.471158 8 6 0 -1.465179 -1.386016 0.567101 9 6 0 -2.561083 -1.154390 -0.212127 10 6 0 -2.820297 0.154009 -0.742006 11 1 0 -1.255285 -2.379204 0.961692 12 1 0 -3.259818 -1.955806 -0.453583 13 1 0 -3.701816 0.296306 -1.362878 14 16 0 2.004956 -0.271126 -0.238435 15 8 0 1.648078 1.178876 -0.390046 16 8 0 1.767000 -1.364635 -1.135650 17 1 0 1.180905 0.126195 2.134304 18 1 0 0.895431 -1.619260 1.843347 19 1 0 0.111474 2.900886 -0.094993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408376 0.000000 3 C 2.450520 1.432850 0.000000 4 C 2.834820 2.467353 1.409189 0.000000 5 H 2.697650 2.178633 3.452901 4.633966 0.000000 6 H 1.088017 2.189295 2.787639 2.682473 3.710541 7 C 2.482707 1.443355 2.477276 3.765956 1.089929 8 C 3.753043 2.470479 1.445535 2.478639 3.905065 9 C 4.226726 2.828142 2.446136 3.719933 3.425089 10 C 3.723986 2.445246 2.842049 4.239976 2.140610 11 H 4.619860 3.447240 2.179170 2.688304 4.993998 12 H 5.315624 3.918003 3.443994 4.612786 4.304761 13 H 4.620011 3.442811 3.929057 5.325587 2.494255 14 S 2.991750 3.133515 2.779098 2.203977 4.857817 15 O 1.890629 2.570417 2.941466 2.772324 3.948695 16 O 4.046809 3.789898 3.235466 2.945012 5.282046 17 H 2.679029 2.795571 2.173087 1.085312 4.930142 18 H 3.918240 3.444089 2.157962 1.084237 5.571301 19 H 1.085924 2.171180 3.430880 3.900750 2.490301 6 7 8 9 10 6 H 0.000000 7 C 3.446809 0.000000 8 C 4.213368 2.815242 0.000000 9 C 4.925049 2.425696 1.364497 0.000000 10 C 4.616340 1.364902 2.433472 1.435225 0.000000 11 H 4.920243 3.904255 1.089120 2.140825 3.430601 12 H 6.007161 3.395082 2.141773 1.090322 2.174325 13 H 5.565482 2.144139 3.399643 2.174860 1.087569 14 S 3.076302 4.234123 3.732787 4.650759 4.870050 15 O 2.138566 3.613959 4.145741 4.815892 4.597891 16 O 4.352939 4.567010 3.653327 4.430508 4.848147 17 H 2.118595 4.219118 3.427049 4.598707 4.927834 18 H 3.717367 4.624854 2.693637 4.048279 4.861601 19 H 1.824052 2.721323 4.615379 4.858142 4.069305 11 12 13 14 15 11 H 0.000000 12 H 2.490065 0.000000 13 H 4.306680 2.468641 0.000000 14 S 4.063677 5.531933 5.844108 0.000000 15 O 4.787134 5.823892 5.508784 1.500950 0.000000 16 O 3.816072 5.107211 5.719992 1.434358 2.653209 17 H 3.686064 5.545441 6.008343 2.542993 2.774659 18 H 2.445487 4.759753 5.923171 2.717044 3.658427 19 H 5.555535 5.922977 4.788794 3.696959 2.326699 16 17 18 19 16 O 0.000000 17 H 3.641247 0.000000 18 H 3.114304 1.792419 0.000000 19 H 4.692377 3.716498 4.980308 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6962409 0.8255486 0.6976288 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6216807574 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= 0.000067 -0.000058 -0.000012 Rot= 1.000000 0.000010 0.000020 0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.126123683654E-01 A.U. after 17 cycles NFock= 16 Conv=0.41D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=7.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.94D-04 Max=6.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=9.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.50D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.29D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.53D-07 Max=7.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.66D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.94D-08 Max=6.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=9.98D-09 Max=1.12D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.97D-09 Max=1.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022622829 -0.010205093 -0.013091465 2 6 -0.000879951 -0.005401774 -0.002764950 3 6 -0.002625569 0.000381183 -0.004353687 4 6 0.013230423 0.000759227 -0.013422779 5 1 0.000166970 -0.000038814 0.000106676 6 1 -0.001069601 0.000535374 0.000705207 7 6 0.002685073 0.000265826 0.002295253 8 6 0.001198227 0.001669255 0.001636447 9 6 -0.001319201 0.001848449 -0.000637140 10 6 -0.000315943 -0.001717525 0.001103425 11 1 0.000032397 0.000088292 0.000017946 12 1 0.000063964 -0.000006178 0.000007781 13 1 0.000049943 0.000121460 0.000039635 14 16 -0.009186292 -0.003118090 0.017179127 15 8 -0.023227205 0.014717197 0.011773905 16 8 -0.002497097 0.001309631 0.000658255 17 1 -0.000656960 -0.000350242 0.000621742 18 1 0.000328943 0.000014985 -0.000665509 19 1 0.001399052 -0.000873162 -0.001209867 ------------------------------------------------------------------- Cartesian Forces: Max 0.023227205 RMS 0.006670177 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 = 0.000001563 at pt 71 Maximum DWI gradient std dev = 0.005941990 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 1.32855 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.199951 1.977220 0.474639 2 6 0 -0.803268 0.980274 0.358714 3 6 0 -0.539920 -0.322864 0.878581 4 6 0 0.706843 -0.609297 1.489978 5 1 0 -2.139145 2.179163 -0.874012 6 1 0 0.803153 2.072556 1.376259 7 6 0 -1.962666 1.182871 -0.469106 8 6 0 -1.464147 -1.384572 0.568549 9 6 0 -2.562262 -1.152762 -0.212696 10 6 0 -2.820587 0.152468 -0.741032 11 1 0 -1.254989 -2.378339 0.961831 12 1 0 -3.259151 -1.955954 -0.453558 13 1 0 -3.701230 0.297551 -1.362529 14 16 0 2.002032 -0.272233 -0.232837 15 8 0 1.632844 1.188811 -0.382327 16 8 0 1.765352 -1.363855 -1.135245 17 1 0 1.174349 0.123047 2.141259 18 1 0 0.898727 -1.619111 1.836626 19 1 0 0.125534 2.892089 -0.107206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419080 0.000000 3 C 2.449687 1.427510 0.000000 4 C 2.824521 2.467170 1.417839 0.000000 5 H 2.707584 2.177502 3.448079 4.632883 0.000000 6 H 1.088972 2.192959 2.790979 2.685989 3.705699 7 C 2.489690 1.438935 2.471378 3.765123 1.089813 8 C 3.752291 2.464405 1.441367 2.482596 3.903436 9 C 4.230725 2.823191 2.443252 3.725788 3.423170 10 C 3.732455 2.442187 2.837346 4.242694 2.142321 11 H 4.617910 3.442104 2.177896 2.693925 4.992281 12 H 5.319473 3.913129 3.440319 4.617351 4.304694 13 H 4.627708 3.439035 3.924458 5.328252 2.493836 14 S 2.967838 3.128645 2.774768 2.181564 4.854874 15 O 1.846392 2.554853 2.931886 2.756120 3.930706 16 O 4.025542 3.784794 3.233178 2.929436 5.278855 17 H 2.676758 2.797012 2.175295 1.085843 4.929373 18 H 3.908567 3.440613 2.160512 1.084762 5.568044 19 H 1.086769 2.175958 3.427905 3.892122 2.495000 6 7 8 9 10 6 H 0.000000 7 C 3.441899 0.000000 8 C 4.212455 2.813719 0.000000 9 C 4.924781 2.424962 1.367456 0.000000 10 C 4.615317 1.368102 2.432575 1.431606 0.000000 11 H 4.921195 3.902640 1.089031 2.142548 3.428676 12 H 6.006616 3.396077 2.143180 1.090315 2.172653 13 H 5.562469 2.145833 3.400461 2.173194 1.087584 14 S 3.086185 4.229892 3.727455 4.648496 4.867884 15 O 2.135888 3.596562 4.137369 4.807354 4.586472 16 O 4.363760 4.563735 3.651440 4.429887 4.846182 17 H 2.126875 4.216408 3.421694 4.596852 4.926254 18 H 3.721488 4.621155 2.691877 4.049154 4.859641 19 H 1.825232 2.722678 4.612327 4.857591 4.072700 11 12 13 14 15 11 H 0.000000 12 H 2.489658 0.000000 13 H 4.306637 2.469807 0.000000 14 S 4.058460 5.528443 5.841922 0.000000 15 O 4.782353 5.816033 5.496133 1.514364 0.000000 16 O 3.814363 5.104989 5.717993 1.435965 2.664685 17 H 3.680987 5.541772 6.006517 2.545121 2.777510 18 H 2.445442 4.758819 5.921806 2.704448 3.653370 19 H 5.552125 5.922801 4.790781 3.681028 2.291032 16 17 18 19 16 O 0.000000 17 H 3.646319 0.000000 18 H 3.106157 1.789939 0.000000 19 H 4.675353 3.717957 4.972649 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7026023 0.8280677 0.6989586 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8776283831 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= 0.000041 -0.000048 -0.000010 Rot= 1.000000 0.000008 0.000023 0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.166631230672E-01 A.U. after 17 cycles NFock= 16 Conv=0.44D-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=6.26D-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=8.97D-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 0.028987731 -0.013193181 -0.016760342 2 6 -0.001125940 -0.006458937 -0.003764181 3 6 -0.003280878 0.000033899 -0.005427027 4 6 0.016433477 0.000965090 -0.016707368 5 1 0.000201980 -0.000047515 0.000127527 6 1 -0.001390179 0.000734382 0.000834931 7 6 0.003287044 0.000460560 0.003041860 8 6 0.001497584 0.002069229 0.002146298 9 6 -0.001783127 0.002344954 -0.000838758 10 6 -0.000450240 -0.002276080 0.001431403 11 1 0.000032961 0.000100422 0.000013843 12 1 0.000088576 -0.000017757 -0.000000979 13 1 0.000073700 0.000151312 0.000031168 14 16 -0.011045428 -0.004648808 0.021624204 15 8 -0.029533485 0.019781869 0.014938002 16 8 -0.003224006 0.001463553 0.000787770 17 1 -0.000822709 -0.000443671 0.000758787 18 1 0.000404131 0.000015615 -0.000823137 19 1 0.001648809 -0.001034937 -0.001414000 ------------------------------------------------------------------- Cartesian Forces: Max 0.029533485 RMS 0.008494991 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 = 0.000003309 at pt 27 Maximum DWI gradient std dev = 0.004623186 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 1.59431 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.219897 1.968093 0.462980 2 6 0 -0.804035 0.975888 0.356046 3 6 0 -0.542170 -0.322937 0.874846 4 6 0 0.718025 -0.608685 1.478578 5 1 0 -2.137563 2.178813 -0.873016 6 1 0 0.792481 2.078849 1.383983 7 6 0 -1.960437 1.183228 -0.466981 8 6 0 -1.463129 -1.383177 0.570043 9 6 0 -2.563514 -1.151147 -0.213272 10 6 0 -2.820909 0.150883 -0.740032 11 1 0 -1.254783 -2.377586 0.961919 12 1 0 -3.258437 -1.956158 -0.453602 13 1 0 -3.700578 0.298784 -1.362314 14 16 0 1.999241 -0.273494 -0.227265 15 8 0 1.617607 1.199234 -0.374633 16 8 0 1.763670 -1.363126 -1.134844 17 1 0 1.167917 0.119731 2.147597 18 1 0 0.902041 -1.619025 1.829930 19 1 0 0.138597 2.883856 -0.118428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429805 0.000000 3 C 2.449326 1.422910 0.000000 4 C 2.814135 2.467309 1.426266 0.000000 5 H 2.717886 2.176217 3.443697 4.631902 0.000000 6 H 1.090122 2.195914 2.794475 2.690228 3.699891 7 C 2.496937 1.434444 2.465870 3.764347 1.089691 8 C 3.751673 2.458737 1.437073 2.486505 3.901930 9 C 4.234897 2.818540 2.440443 3.731638 3.421305 10 C 3.741121 2.439221 2.832840 4.245376 2.144095 11 H 4.616118 3.437447 2.176461 2.699614 4.990697 12 H 5.323408 3.908517 3.436610 4.621823 4.304678 13 H 4.635560 3.435287 3.920072 5.330874 2.493379 14 S 2.944014 3.124030 2.770536 2.159576 4.852212 15 O 1.801759 2.539316 2.922814 2.740840 3.912706 16 O 4.004160 3.779794 3.230750 2.914194 5.275747 17 H 2.674532 2.798438 2.177211 1.086544 4.928501 18 H 3.898883 3.437529 2.162817 1.085402 5.564952 19 H 1.087781 2.180372 3.425428 3.883813 2.499479 6 7 8 9 10 6 H 0.000000 7 C 3.436097 0.000000 8 C 4.211401 2.812325 0.000000 9 C 4.924104 2.424330 1.370499 0.000000 10 C 4.613575 1.371388 2.431708 1.427939 0.000000 11 H 4.922320 3.901166 1.088955 2.144296 3.426739 12 H 6.005658 3.397165 2.144594 1.090284 2.170966 13 H 5.558629 2.147546 3.401349 2.171523 1.087626 14 S 3.096111 4.225938 3.722245 4.646419 4.865889 15 O 2.132436 3.579271 4.129430 4.799177 4.575257 16 O 4.374344 4.560584 3.649558 4.429306 4.844219 17 H 2.135931 4.213507 3.416111 4.594824 4.924439 18 H 3.726278 4.617598 2.690162 4.050143 4.857740 19 H 1.825606 2.723888 4.609457 4.857124 4.076053 11 12 13 14 15 11 H 0.000000 12 H 2.489162 0.000000 13 H 4.306615 2.471034 0.000000 14 S 4.053398 5.525013 5.839845 0.000000 15 O 4.778141 5.808488 5.483559 1.528492 0.000000 16 O 3.812689 5.102679 5.715916 1.437530 2.676741 17 H 3.675853 5.537883 6.004480 2.546702 2.780142 18 H 2.445557 4.757915 5.920517 2.691905 3.648933 19 H 5.549002 5.922661 4.792611 3.666429 2.256338 16 17 18 19 16 O 0.000000 17 H 3.650781 0.000000 18 H 3.098027 1.787421 0.000000 19 H 4.659487 3.719510 4.965369 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7087120 0.8305280 0.7002092 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1294565356 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= 0.000025 -0.000042 -0.000022 Rot= 1.000000 0.000007 0.000023 0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.216118846168E-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=8.56D-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=6.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.03D-08 Max=9.52D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.88D-09 Max=1.32D-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 0.034245716 -0.015905807 -0.019917863 2 6 -0.001071894 -0.007000674 -0.004798957 3 6 -0.003542886 -0.000574816 -0.006245129 4 6 0.018870469 0.001079176 -0.019439810 5 1 0.000227749 -0.000050073 0.000143604 6 1 -0.001654413 0.000895068 0.000844160 7 6 0.003719824 0.000676818 0.003668862 8 6 0.001691489 0.002323551 0.002580582 9 6 -0.002195567 0.002712881 -0.000951473 10 6 -0.000565661 -0.002679791 0.001740883 11 1 0.000022836 0.000102336 0.000011685 12 1 0.000108026 -0.000029450 -0.000008337 13 1 0.000096677 0.000179117 0.000022575 14 16 -0.012588684 -0.006023699 0.025578299 15 8 -0.034839377 0.024272573 0.017558301 16 8 -0.003910877 0.001695891 0.000945990 17 1 -0.000925220 -0.000530599 0.000801610 18 1 0.000494824 0.000006992 -0.000986978 19 1 0.001816970 -0.001149494 -0.001548004 ------------------------------------------------------------------- Cartesian Forces: Max 0.034839377 RMS 0.010037416 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 = 0.000005448 at pt 28 Maximum DWI gradient std dev = 0.003863146 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 1.86007 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.239847 1.958732 0.451233 2 6 0 -0.804582 0.971898 0.353143 3 6 0 -0.544159 -0.323397 0.871204 4 6 0 0.728912 -0.608114 1.467271 5 1 0 -2.136042 2.178513 -0.872048 6 1 0 0.781579 2.085240 1.390313 7 6 0 -1.958295 1.183662 -0.464820 8 6 0 -1.462162 -1.381861 0.571563 9 6 0 -2.564818 -1.149573 -0.213808 10 6 0 -2.821246 0.149328 -0.738993 11 1 0 -1.254705 -2.376950 0.961998 12 1 0 -3.257707 -1.956401 -0.453676 13 1 0 -3.699875 0.300036 -1.362177 14 16 0 1.996511 -0.274851 -0.221632 15 8 0 1.602357 1.210016 -0.366966 16 8 0 1.761926 -1.362365 -1.134419 17 1 0 1.161840 0.116263 2.153059 18 1 0 0.905594 -1.619046 1.822974 19 1 0 0.150844 2.876045 -0.128879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440242 0.000000 3 C 2.449318 1.419153 0.000000 4 C 2.803608 2.467656 1.434249 0.000000 5 H 2.728411 2.174810 3.439851 4.630947 0.000000 6 H 1.091489 2.197990 2.797961 2.694968 3.693168 7 C 2.504340 1.430022 2.460888 3.763579 1.089567 8 C 3.751117 2.453630 1.432781 2.490338 3.900563 9 C 4.239102 2.814338 2.437802 3.737360 3.419545 10 C 3.749783 2.436455 2.828662 4.247934 2.145880 11 H 4.614402 3.433379 2.174902 2.705331 4.989261 12 H 5.327290 3.904319 3.432980 4.626127 4.304728 13 H 4.643398 3.431682 3.916019 5.333355 2.492885 14 S 2.920189 3.119434 2.766162 2.137818 4.849745 15 O 1.756832 2.523612 2.914096 2.726340 3.894705 16 O 3.982550 3.774730 3.228003 2.899104 5.272647 17 H 2.672260 2.799755 2.178735 1.087407 4.927492 18 H 3.889137 3.434836 2.164799 1.086151 5.562028 19 H 1.088997 2.184253 3.423394 3.875723 2.503737 6 7 8 9 10 6 H 0.000000 7 C 3.429471 0.000000 8 C 4.210168 2.811076 0.000000 9 C 4.922965 2.423812 1.373541 0.000000 10 C 4.611078 1.374664 2.430886 1.424331 0.000000 11 H 4.923519 3.899847 1.088889 2.146012 3.424836 12 H 6.004247 3.398322 2.145971 1.090231 2.169331 13 H 5.553970 2.149219 3.402277 2.169902 1.087686 14 S 3.105552 4.222190 3.717129 4.644450 4.863987 15 O 2.127845 3.562094 4.121886 4.791290 4.564179 16 O 4.384213 4.557484 3.647670 4.428715 4.842214 17 H 2.145518 4.210449 3.410410 4.592644 4.922402 18 H 3.731529 4.614221 2.688597 4.051251 4.855940 19 H 1.825142 2.724974 4.606753 4.856710 4.079282 11 12 13 14 15 11 H 0.000000 12 H 2.488577 0.000000 13 H 4.306612 2.472326 0.000000 14 S 4.048482 5.521618 5.837821 0.000000 15 O 4.774440 5.801201 5.471031 1.543149 0.000000 16 O 3.811090 5.100295 5.713731 1.439061 2.689161 17 H 3.670753 5.533842 6.002244 2.547313 2.782243 18 H 2.445933 4.757102 5.919325 2.679062 3.644847 19 H 5.546128 5.922520 4.794255 3.652839 2.222438 16 17 18 19 16 O 0.000000 17 H 3.654306 0.000000 18 H 3.089557 1.784914 0.000000 19 H 4.644439 3.720988 4.958349 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7146844 0.8329662 0.7014063 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3830940829 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= 0.000019 -0.000039 -0.000042 Rot= 1.000000 0.000007 0.000021 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.272541800983E-01 A.U. after 17 cycles NFock= 16 Conv=0.45D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.29D-04 Max=5.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=3.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.53D-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=9.22D-09 Max=7.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.037741512 -0.018049767 -0.022230761 2 6 -0.000642600 -0.007019444 -0.005772323 3 6 -0.003332259 -0.001341962 -0.006768542 4 6 0.020348059 0.001075550 -0.021463539 5 1 0.000242133 -0.000045443 0.000156447 6 1 -0.001821762 0.000990146 0.000730708 7 6 0.003940839 0.000879257 0.004100939 8 6 0.001741049 0.002394318 0.002887259 9 6 -0.002503745 0.002905619 -0.000939409 10 6 -0.000644251 -0.002850029 0.002012344 11 1 0.000001502 0.000094344 0.000014339 12 1 0.000118520 -0.000038717 -0.000011681 13 1 0.000115474 0.000203712 0.000017957 14 16 -0.013786709 -0.007033507 0.028817861 15 8 -0.038537662 0.027609517 0.019323055 16 8 -0.004518757 0.002049134 0.001140104 17 1 -0.000948268 -0.000601799 0.000743899 18 1 0.000598555 -0.000011694 -0.001149778 19 1 0.001888370 -0.001209235 -0.001608879 ------------------------------------------------------------------- Cartesian Forces: Max 0.038537662 RMS 0.011139695 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 = 0.000006605 at pt 28 Maximum DWI gradient std dev = 0.003244529 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 2.12583 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.259669 1.949122 0.439389 2 6 0 -0.804780 0.968302 0.349973 3 6 0 -0.545780 -0.324243 0.867624 4 6 0 0.739540 -0.607615 1.455915 5 1 0 -2.134572 2.178282 -0.871073 6 1 0 0.770679 2.091546 1.395111 7 6 0 -1.956244 1.184160 -0.462646 8 6 0 -1.461274 -1.380647 0.573096 9 6 0 -2.566156 -1.148058 -0.214266 10 6 0 -2.821588 0.147860 -0.737901 11 1 0 -1.254790 -2.376433 0.962109 12 1 0 -3.256995 -1.956665 -0.453749 13 1 0 -3.699132 0.301339 -1.362062 14 16 0 1.993775 -0.276264 -0.215849 15 8 0 1.587122 1.221049 -0.359354 16 8 0 1.760089 -1.361495 -1.133941 17 1 0 1.156276 0.112639 2.157488 18 1 0 0.909552 -1.619213 1.815536 19 1 0 0.162355 2.868576 -0.138731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450191 0.000000 3 C 2.449555 1.416233 0.000000 4 C 2.792939 2.468106 1.441677 0.000000 5 H 2.739017 2.173328 3.436562 4.629969 0.000000 6 H 1.093079 2.199104 2.801311 2.700025 3.685593 7 C 2.511793 1.425768 2.456483 3.762790 1.089445 8 C 3.750585 2.449149 1.428589 2.494099 3.899350 9 C 4.243239 2.810657 2.435380 3.742888 3.417923 10 C 3.758284 2.433950 2.824870 4.250318 2.147636 11 H 4.612727 3.429938 2.173271 2.711073 4.987986 12 H 5.331021 3.900610 3.429506 4.630231 4.304855 13 H 4.651077 3.428291 3.912349 5.335635 2.492354 14 S 2.896343 3.114645 2.761441 2.116056 4.847408 15 O 1.711786 2.507633 2.905628 2.712491 3.876746 16 O 3.960658 3.769418 3.224777 2.883958 5.269488 17 H 2.669914 2.800894 2.179819 1.088411 4.926332 18 H 3.879323 3.432498 2.166443 1.086997 5.559274 19 H 1.090453 2.187515 3.421739 3.867809 2.507729 6 7 8 9 10 6 H 0.000000 7 C 3.422093 0.000000 8 C 4.208735 2.809982 0.000000 9 C 4.921341 2.423413 1.376518 0.000000 10 C 4.607824 1.377862 2.430124 1.420859 0.000000 11 H 4.924719 3.898691 1.088833 2.147660 3.423002 12 H 6.002370 3.399532 2.147282 1.090163 2.167797 13 H 5.548518 2.150809 3.403222 2.168368 1.087757 14 S 3.114110 4.218578 3.712070 4.642521 4.862113 15 O 2.121908 3.545064 4.114730 4.783664 4.553215 16 O 4.393010 4.554353 3.645754 4.428064 4.840121 17 H 2.155453 4.207261 3.404669 4.590324 4.920155 18 H 3.737081 4.611052 2.687264 4.052484 4.854276 19 H 1.823871 2.725920 4.604212 4.856319 4.082306 11 12 13 14 15 11 H 0.000000 12 H 2.487907 0.000000 13 H 4.306628 2.473682 0.000000 14 S 4.043696 5.518236 5.835805 0.000000 15 O 4.771227 5.794156 5.458550 1.558174 0.000000 16 O 3.809596 5.097845 5.711405 1.440566 2.701747 17 H 3.665740 5.529696 5.999819 2.546640 2.783647 18 H 2.446650 4.756431 5.918244 2.665628 3.640925 19 H 5.543489 5.922343 4.795657 3.640065 2.189288 16 17 18 19 16 O 0.000000 17 H 3.656661 0.000000 18 H 3.080462 1.782446 0.000000 19 H 4.629979 3.722323 4.951537 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7206233 0.8354132 0.7025693 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6432128839 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= 0.000019 -0.000040 -0.000069 Rot= 1.000000 0.000007 0.000017 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.333228641235E-01 A.U. after 17 cycles NFock= 16 Conv=0.44D-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=4.28D-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 0.039121084 -0.019356632 -0.023486166 2 6 0.000113865 -0.006651553 -0.006610370 3 6 -0.002703867 -0.002132867 -0.007042834 4 6 0.020886299 0.000944342 -0.022743725 5 1 0.000244907 -0.000034248 0.000168253 6 1 -0.001876886 0.001011879 0.000524888 7 6 0.003960160 0.001042421 0.004314199 8 6 0.001648068 0.002284716 0.003049339 9 6 -0.002686931 0.002923863 -0.000798100 10 6 -0.000680647 -0.002773301 0.002238786 11 1 -0.000029337 0.000078685 0.000023532 12 1 0.000118005 -0.000043422 -0.000009366 13 1 0.000127761 0.000224279 0.000020289 14 16 -0.014630710 -0.007600238 0.031252642 15 8 -0.040247455 0.029452340 0.020028010 16 8 -0.005031519 0.002532524 0.001367818 17 1 -0.000895599 -0.000653080 0.000604779 18 1 0.000706319 -0.000039737 -0.001300301 19 1 0.001856484 -0.001209970 -0.001601674 ------------------------------------------------------------------- Cartesian Forces: Max 0.040247455 RMS 0.011720113 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 = 0.000007102 at pt 19 Maximum DWI gradient std dev = 0.002859399 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 2.39160 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.279205 1.939307 0.427457 2 6 0 -0.804530 0.965045 0.346493 3 6 0 -0.546961 -0.325460 0.864036 4 6 0 0.749993 -0.607221 1.444341 5 1 0 -2.133147 2.178136 -0.870044 6 1 0 0.759944 2.097646 1.398327 7 6 0 -1.954274 1.184716 -0.460466 8 6 0 -1.460483 -1.379555 0.574641 9 6 0 -2.567526 -1.146607 -0.214614 10 6 0 -2.821931 0.146520 -0.736729 11 1 0 -1.255078 -2.376037 0.962296 12 1 0 -3.256333 -1.956931 -0.453785 13 1 0 -3.698359 0.302724 -1.361913 14 16 0 1.990974 -0.277713 -0.209808 15 8 0 1.571971 1.232237 -0.351854 16 8 0 1.758117 -1.360439 -1.133383 17 1 0 1.151328 0.108827 2.160792 18 1 0 0.914056 -1.619571 1.807414 19 1 0 0.173122 2.861423 -0.148124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459528 0.000000 3 C 2.449963 1.414071 0.000000 4 C 2.782175 2.468568 1.448527 0.000000 5 H 2.749544 2.171814 3.433805 4.628940 0.000000 6 H 1.094883 2.199254 2.804445 2.705277 3.677222 7 C 2.519175 1.421741 2.452645 3.761965 1.089327 8 C 3.750069 2.445296 1.424566 2.497815 3.898301 9 C 4.247234 2.807503 2.433198 3.748200 3.416459 10 C 3.766492 2.431720 2.821472 4.252509 2.149340 11 H 4.611103 3.427103 2.171624 2.716871 4.986879 12 H 5.334537 3.897400 3.426229 4.634139 4.305066 13 H 4.658461 3.425137 3.909063 5.337686 2.491785 14 S 2.872531 3.109463 2.756181 2.093996 4.845150 15 O 1.666889 2.491353 2.897357 2.699179 3.858905 16 O 3.938493 3.763651 3.220908 2.868503 5.266193 17 H 2.667528 2.801815 2.180451 1.089539 4.925016 18 H 3.869487 3.430462 2.167777 1.087930 5.556690 19 H 1.092175 2.190137 3.420411 3.860079 2.511360 6 7 8 9 10 6 H 0.000000 7 C 3.414019 0.000000 8 C 4.207099 2.809050 0.000000 9 C 4.919229 2.423136 1.379396 0.000000 10 C 4.603823 1.380943 2.429431 1.417569 0.000000 11 H 4.925878 3.897703 1.088781 2.149217 3.421258 12 H 6.000033 3.400787 2.148512 1.090084 2.166395 13 H 5.542304 2.152289 3.404173 2.166942 1.087833 14 S 3.121516 4.215033 3.707016 4.640574 4.860213 15 O 2.114581 3.528237 4.107995 4.776314 4.542388 16 O 4.400484 4.551096 3.643775 4.427307 4.837882 17 H 2.165626 4.203961 3.398928 4.587869 4.917706 18 H 3.742834 4.608104 2.686220 4.053852 4.852767 19 H 1.821874 2.726668 4.601841 4.855912 4.085034 11 12 13 14 15 11 H 0.000000 12 H 2.487158 0.000000 13 H 4.306661 2.475101 0.000000 14 S 4.039015 5.514846 5.833760 0.000000 15 O 4.768525 5.787374 5.446153 1.573432 0.000000 16 O 3.808235 5.095328 5.708893 1.442050 2.714296 17 H 3.660837 5.525472 5.997208 2.544437 2.784309 18 H 2.447777 4.755942 5.917282 2.651324 3.637045 19 H 5.541099 5.922088 4.796727 3.628025 2.156973 16 17 18 19 16 O 0.000000 17 H 3.657666 0.000000 18 H 3.070485 1.780037 0.000000 19 H 4.615957 3.723542 4.944939 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7266261 0.8378969 0.7037126 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9134510693 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= 0.000022 -0.000042 -0.000099 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) = -0.395230220730E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-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=6.16D-07 Max=5.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.76D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.25D-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 0.038232516 -0.019588911 -0.023553304 2 6 0.001073623 -0.006076199 -0.007266649 3 6 -0.001776561 -0.002836091 -0.007146654 4 6 0.020607582 0.000686816 -0.023304228 5 1 0.000236913 -0.000017936 0.000181097 6 1 -0.001824966 0.000967307 0.000272120 7 6 0.003813891 0.001150122 0.004317497 8 6 0.001439342 0.002022680 0.003072135 9 6 -0.002747188 0.002796414 -0.000541963 10 6 -0.000677684 -0.002478641 0.002421324 11 1 -0.000066738 0.000058190 0.000040127 12 1 0.000105715 -0.000041975 -0.000000391 13 1 0.000131980 0.000240292 0.000031353 14 16 -0.015097048 -0.007742368 0.032863423 15 8 -0.039746781 0.029640448 0.019542718 16 8 -0.005449726 0.003130608 0.001618873 17 1 -0.000782579 -0.000684814 0.000413772 18 1 0.000806246 -0.000076345 -0.001426673 19 1 0.001721461 -0.001149598 -0.001534576 ------------------------------------------------------------------- Cartesian Forces: Max 0.039746781 RMS 0.011746751 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= -0.0023840216 Current lowest Hessian eigenvalue = 0.0002666041 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007316 at pt 19 Maximum DWI gradient std dev = 0.002621262 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 2.65735 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.298248 1.929402 0.415477 2 6 0 -0.803750 0.962028 0.342629 3 6 0 -0.547637 -0.327045 0.860327 4 6 0 0.760408 -0.606978 1.432329 5 1 0 -2.131758 2.178096 -0.868898 6 1 0 0.749462 2.103477 1.399977 7 6 0 -1.952361 1.185325 -0.458275 8 6 0 -1.459801 -1.378598 0.576207 9 6 0 -2.568937 -1.145212 -0.214813 10 6 0 -2.822273 0.145343 -0.735441 11 1 0 -1.255614 -2.375762 0.962614 12 1 0 -3.255764 -1.957170 -0.453744 13 1 0 -3.697569 0.304232 -1.361664 14 16 0 1.988043 -0.279194 -0.203364 15 8 0 1.557027 1.243487 -0.344570 16 8 0 1.755944 -1.359104 -1.132709 17 1 0 1.147067 0.104752 2.162911 18 1 0 0.919248 -1.620185 1.798382 19 1 0 0.183061 2.854606 -0.157187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468169 0.000000 3 C 2.450504 1.412556 0.000000 4 C 2.771426 2.468971 1.454831 0.000000 5 H 2.759782 2.170305 3.431529 4.627840 0.000000 6 H 1.096876 2.198490 2.807335 2.710670 3.668077 7 C 2.526328 1.417962 2.449331 3.761097 1.089215 8 C 3.749592 2.442026 1.420750 2.501535 3.897426 9 C 4.251032 2.804833 2.431250 3.753307 3.415162 10 C 3.774272 2.429741 2.818438 4.254506 2.150978 11 H 4.609587 3.424822 2.170008 2.722789 4.985950 12 H 5.337789 3.894650 3.423162 4.637880 4.305366 13 H 4.665400 3.422207 3.906127 5.339501 2.491174 14 S 2.848906 3.103683 2.750164 2.071237 4.842930 15 O 1.622552 2.474819 2.889284 2.686297 3.841295 16 O 3.916124 3.757167 3.216182 2.852404 5.262661 17 H 2.665215 2.802505 2.180641 1.090785 4.923547 18 H 3.859746 3.428668 2.168850 1.088951 5.554274 19 H 1.094173 2.192138 3.419381 3.852591 2.514475 6 7 8 9 10 6 H 0.000000 7 C 3.405282 0.000000 8 C 4.205269 2.808286 0.000000 9 C 4.916635 2.422983 1.382158 0.000000 10 C 4.599085 1.383883 2.428815 1.414484 0.000000 11 H 4.926987 3.896887 1.088733 2.150675 3.419617 12 H 5.997247 3.402082 2.149657 1.089998 2.165140 13 H 5.535343 2.153646 3.405124 2.165634 1.087909 14 S 3.127604 4.211481 3.701898 4.638554 4.858238 15 O 2.105989 3.511711 4.101757 4.769308 4.531773 16 O 4.406469 4.547582 3.641674 4.426384 4.835416 17 H 2.176020 4.200560 3.393187 4.585266 4.915053 18 H 3.748762 4.605381 2.685508 4.055365 4.851426 19 H 1.819276 2.727119 4.599661 4.855447 4.087361 11 12 13 14 15 11 H 0.000000 12 H 2.486340 0.000000 13 H 4.306714 2.476581 0.000000 14 S 4.034404 5.511425 5.831657 0.000000 15 O 4.766408 5.780924 5.433918 1.588795 0.000000 16 O 3.807027 5.092729 5.706129 1.443523 2.726575 17 H 3.656027 5.521170 5.994407 2.540456 2.784286 18 H 2.449374 4.755666 5.916442 2.635824 3.633129 19 H 5.538998 5.921711 4.797339 3.616738 2.125700 16 17 18 19 16 O 0.000000 17 H 3.657146 0.000000 18 H 3.059333 1.777692 0.000000 19 H 4.602277 3.724764 4.938622 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7327941 0.8404469 0.7048459 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1967368078 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= 0.000026 -0.000045 -0.000130 Rot= 1.000000 0.000005 0.000007 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.455519516042E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.71D-04 Max=4.08D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.02D-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=3.81D-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 0.035036082 -0.018549715 -0.022351305 2 6 0.002085114 -0.005447478 -0.007711706 3 6 -0.000676524 -0.003383628 -0.007154194 4 6 0.019643711 0.000309459 -0.023173180 5 1 0.000219174 0.000001922 0.000196582 6 1 -0.001683146 0.000871600 0.000019579 7 6 0.003539710 0.001191511 0.004130714 8 6 0.001150822 0.001644319 0.002968838 9 6 -0.002697308 0.002561066 -0.000191787 10 6 -0.000643291 -0.002013211 0.002563179 11 1 -0.000107394 0.000035714 0.000064320 12 1 0.000081452 -0.000033162 0.000016205 13 1 0.000126932 0.000251244 0.000052217 14 16 -0.015127661 -0.007526090 0.033643264 15 8 -0.036910707 0.028122000 0.017784176 16 8 -0.005782771 0.003813441 0.001876331 17 1 -0.000628546 -0.000700219 0.000200873 18 1 0.000885762 -0.000120730 -0.001518017 19 1 0.001488588 -0.001028044 -0.001416089 ------------------------------------------------------------------- Cartesian Forces: Max 0.036910707 RMS 0.011216365 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 = 0.000007440 at pt 29 Maximum DWI gradient std dev = 0.002561604 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 2.92310 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.316478 1.919623 0.403521 2 6 0 -0.802352 0.959111 0.338256 3 6 0 -0.547725 -0.329026 0.856322 4 6 0 0.770986 -0.606955 1.419574 5 1 0 -2.130399 2.178192 -0.867538 6 1 0 0.739240 2.109038 1.400122 7 6 0 -1.950474 1.185987 -0.456056 8 6 0 -1.459240 -1.377799 0.577812 9 6 0 -2.570409 -1.143856 -0.214809 10 6 0 -2.822617 0.144366 -0.733976 11 1 0 -1.256466 -2.375614 0.963146 12 1 0 -3.255348 -1.957342 -0.453558 13 1 0 -3.696784 0.305922 -1.361221 14 16 0 1.984913 -0.280721 -0.196305 15 8 0 1.542508 1.254694 -0.337679 16 8 0 1.753464 -1.357358 -1.131874 17 1 0 1.143554 0.100266 2.163780 18 1 0 0.925304 -1.621167 1.788121 19 1 0 0.191985 2.848203 -0.166050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476016 0.000000 3 C 2.451183 1.411568 0.000000 4 C 2.760895 2.469252 1.460650 0.000000 5 H 2.769414 2.168826 3.429678 4.626658 0.000000 6 H 1.099009 2.196907 2.810009 2.716248 3.658128 7 C 2.533015 1.414422 2.446488 3.760183 1.089111 8 C 3.749205 2.439270 1.417163 2.505329 3.896738 9 C 4.254569 2.802567 2.429511 3.758244 3.414040 10 C 3.781448 2.427954 2.815720 4.256319 2.152545 11 H 4.608296 3.423025 2.168466 2.728927 4.985209 12 H 5.340728 3.892282 3.420295 4.641501 4.305756 13 H 4.671683 3.419447 3.903490 5.341081 2.490518 14 S 2.825772 3.097062 2.743103 2.047221 4.840724 15 O 1.579449 2.458175 2.881472 2.673748 3.824113 16 O 3.893709 3.749601 3.210274 2.835182 5.258743 17 H 2.663199 2.802981 2.180404 1.092158 4.921934 18 H 3.850322 3.427060 2.169722 1.090076 5.552024 19 H 1.096435 2.193558 3.418654 3.845461 2.516837 6 7 8 9 10 6 H 0.000000 7 C 3.395878 0.000000 8 C 4.203277 2.807702 0.000000 9 C 4.913563 2.422950 1.384802 0.000000 10 C 4.593598 1.386667 2.428286 1.411616 0.000000 11 H 4.928072 3.896252 1.088684 2.152034 3.418092 12 H 5.994023 3.403412 2.150720 1.089908 2.164040 13 H 5.527618 2.154864 3.406079 2.164449 1.087982 14 S 3.132289 4.207847 3.696624 4.636411 4.856145 15 O 2.096448 3.495663 4.096173 4.762796 4.521526 16 O 4.410845 4.543620 3.639355 4.425208 4.832599 17 H 2.186734 4.197063 3.387404 4.582472 4.912173 18 H 3.754942 4.602884 2.685167 4.057039 4.850257 19 H 1.816246 2.727123 4.597713 4.854867 4.089144 11 12 13 14 15 11 H 0.000000 12 H 2.485464 0.000000 13 H 4.306794 2.478121 0.000000 14 S 4.029819 5.507955 5.829483 0.000000 15 O 4.765033 5.774948 5.421991 1.604123 0.000000 16 O 3.805999 5.090018 5.703008 1.444992 2.738259 17 H 3.651246 5.516751 5.991394 2.534371 2.783733 18 H 2.451508 4.755626 5.915719 2.618685 3.629124 19 H 5.537270 5.921151 4.797307 3.606338 2.095862 16 17 18 19 16 O 0.000000 17 H 3.654858 0.000000 18 H 3.046607 1.775411 0.000000 19 H 4.588875 3.726225 4.932728 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7392447 0.8430977 0.7059741 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4954089533 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= 0.000029 -0.000049 -0.000163 Rot= 1.000000 0.000003 0.000000 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.511129548743E-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=2.08D-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=5.38D-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=5.36D-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 0.029598841 -0.016115321 -0.019857362 2 6 0.002995373 -0.004867160 -0.007918496 3 6 0.000485522 -0.003746395 -0.007118832 4 6 0.018084623 -0.000180367 -0.022343221 5 1 0.000192297 0.000023825 0.000215643 6 1 -0.001473516 0.000743322 -0.000191567 7 6 0.003162645 0.001157047 0.003770397 8 6 0.000819071 0.001184299 0.002750201 9 6 -0.002553088 0.002254243 0.000232238 10 6 -0.000589416 -0.001429094 0.002665059 11 1 -0.000147919 0.000013755 0.000095781 12 1 0.000044939 -0.000016013 0.000041950 13 1 0.000111091 0.000256292 0.000083652 14 16 -0.014617839 -0.007027859 0.033552232 15 8 -0.031717220 0.024933273 0.014730806 16 8 -0.006042415 0.004541310 0.002115671 17 1 -0.000453344 -0.000703927 -0.000006826 18 1 0.000931656 -0.000172554 -0.001563605 19 1 0.001168699 -0.000848676 -0.001253720 ------------------------------------------------------------------- Cartesian Forces: Max 0.033552232 RMS 0.010155645 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 = 0.000007437 at pt 29 Maximum DWI gradient std dev = 0.002790200 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 3.18880 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.333332 1.910362 0.391744 2 6 0 -0.800218 0.956107 0.333170 3 6 0 -0.547076 -0.331486 0.851737 4 6 0 0.781987 -0.607281 1.405649 5 1 0 -2.129074 2.178473 -0.865810 6 1 0 0.729218 2.114394 1.398844 7 6 0 -1.948579 1.186698 -0.453789 8 6 0 -1.458813 -1.377194 0.579483 9 6 0 -2.571987 -1.142507 -0.214511 10 6 0 -2.822977 0.143644 -0.732237 11 1 0 -1.257746 -2.375602 0.964027 12 1 0 -3.255199 -1.957370 -0.453099 13 1 0 -3.696054 0.307881 -1.360426 14 16 0 1.981511 -0.282333 -0.188305 15 8 0 1.528821 1.265697 -0.331506 16 8 0 1.750494 -1.354992 -1.130807 17 1 0 1.140869 0.095097 2.163286 18 1 0 0.932458 -1.622715 1.776149 19 1 0 0.199537 2.842377 -0.174849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482892 0.000000 3 C 2.452060 1.410989 0.000000 4 C 2.750967 2.469365 1.466045 0.000000 5 H 2.777907 2.167392 3.428204 4.625389 0.000000 6 H 1.101184 2.194645 2.812576 2.722195 3.647273 7 C 2.538844 1.411102 2.444073 3.759236 1.089016 8 C 3.749007 2.436946 1.413821 2.509282 3.896265 9 C 4.257750 2.800589 2.427942 3.763047 3.413103 10 C 3.787732 2.426261 2.813263 4.257958 2.154036 11 H 4.607443 3.421637 2.167042 2.735416 4.984688 12 H 5.343283 3.890180 3.417606 4.645057 4.306238 13 H 4.676965 3.416772 3.901093 5.342429 2.489817 14 S 2.803723 3.089285 2.734566 2.021172 4.838541 15 O 1.538791 2.441734 2.874092 2.661487 3.807734 16 O 3.871569 3.740393 3.202635 2.816147 5.254203 17 H 2.661892 2.803299 2.179746 1.093685 4.920204 18 H 3.841635 3.425591 2.170444 1.091338 5.549950 19 H 1.098899 2.194450 3.418292 3.838927 2.518060 6 7 8 9 10 6 H 0.000000 7 C 3.385774 0.000000 8 C 4.201192 2.807323 0.000000 9 C 4.910017 2.423033 1.387321 0.000000 10 C 4.587314 1.389269 2.427859 1.408979 0.000000 11 H 4.929215 3.895823 1.088633 2.153301 3.416703 12 H 5.990370 3.404765 2.151705 1.089819 2.163098 13 H 5.519067 2.155918 3.407048 2.163395 1.088053 14 S 3.135535 4.204062 3.691076 4.634105 4.853908 15 O 2.086567 3.480445 4.091543 4.757074 4.511954 16 O 4.413476 4.538907 3.636652 4.423640 4.829224 17 H 2.198042 4.193490 3.381482 4.579397 4.909021 18 H 3.761601 4.600630 2.685231 4.058874 4.849259 19 H 1.813017 2.726441 4.596076 4.854093 4.090163 11 12 13 14 15 11 H 0.000000 12 H 2.484549 0.000000 13 H 4.306915 2.479709 0.000000 14 S 4.025224 5.504452 5.827261 0.000000 15 O 4.764705 5.769731 5.410675 1.619207 0.000000 16 O 3.805192 5.087152 5.699365 1.446470 2.748823 17 H 3.646359 5.512124 5.988126 2.525690 2.782948 18 H 2.454257 4.755840 5.915102 2.599272 3.625021 19 H 5.536065 5.920321 4.796342 3.597141 2.068202 16 17 18 19 16 O 0.000000 17 H 3.650404 0.000000 18 H 3.031707 1.773186 0.000000 19 H 4.575722 3.728341 4.927536 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7461223 0.8458904 0.7070939 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8106092381 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= 0.000028 -0.000053 -0.000198 Rot= 1.000000 -0.000002 -0.000009 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.559387867570E-01 A.U. after 16 cycles NFock= 15 Conv=0.94D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.83D-05 Max=7.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.82D-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=4.91D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.38D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.48D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.60D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022226577 -0.012329769 -0.016186257 2 6 0.003658061 -0.004379313 -0.007848709 3 6 0.001607886 -0.003919803 -0.007067907 4 6 0.015956599 -0.000777027 -0.020738211 5 1 0.000156121 0.000046158 0.000237947 6 1 -0.001218855 0.000602346 -0.000330738 7 6 0.002691127 0.001036992 0.003244412 8 6 0.000481084 0.000673753 0.002418867 9 6 -0.002331804 0.001908108 0.000710988 10 6 -0.000535000 -0.000783457 0.002721265 11 1 -0.000184572 -0.000005585 0.000133203 12 1 -0.000004550 0.000010192 0.000079520 13 1 0.000081961 0.000253750 0.000126301 14 16 -0.013403054 -0.006307236 0.032476088 15 8 -0.024377998 0.020264819 0.010511383 16 8 -0.006236951 0.005261120 0.002299874 17 1 -0.000277787 -0.000700789 -0.000182722 18 1 0.000928234 -0.000232067 -0.001550272 19 1 0.000782920 -0.000622192 -0.001055034 ------------------------------------------------------------------- Cartesian Forces: Max 0.032476088 RMS 0.008653477 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 = 0.000007036 at pt 29 Maximum DWI gradient std dev = 0.003424508 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 = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 3.45436 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.347773 1.902352 0.380460 2 6 0 -0.797187 0.952758 0.327066 3 6 0 -0.545425 -0.334599 0.846117 4 6 0 0.793660 -0.608202 1.390060 5 1 0 -2.127827 2.179024 -0.863453 6 1 0 0.719319 2.119686 1.396231 7 6 0 -1.946655 1.187443 -0.451475 8 6 0 -1.458546 -1.376864 0.581235 9 6 0 -2.573738 -1.141122 -0.213744 10 6 0 -2.823390 0.143269 -0.730063 11 1 0 -1.259640 -2.375755 0.965489 12 1 0 -3.255555 -1.957109 -0.452097 13 1 0 -3.695511 0.310233 -1.358980 14 16 0 1.977799 -0.284079 -0.178902 15 8 0 1.516767 1.276178 -0.326643 16 8 0 1.746722 -1.351655 -1.129408 17 1 0 1.139122 0.088759 2.161290 18 1 0 0.940956 -1.625209 1.761803 19 1 0 0.205044 2.837456 -0.183697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488460 0.000000 3 C 2.453281 1.410703 0.000000 4 C 2.742443 2.469281 1.471014 0.000000 5 H 2.784325 2.166026 3.427087 4.624071 0.000000 6 H 1.103209 2.191946 2.815265 2.728908 3.635372 7 C 2.543149 1.408005 2.442089 3.758313 1.088936 8 C 3.749181 2.434982 1.410769 2.513458 3.896075 9 C 4.260404 2.798739 2.426486 3.767699 3.412378 10 C 3.792612 2.424519 2.811018 4.259422 2.155435 11 H 4.607411 3.420591 2.165796 2.742361 4.984455 12 H 5.345331 3.888186 3.415070 4.648573 4.306806 13 H 4.680667 3.414070 3.898885 5.343539 2.489088 14 S 2.783946 3.079987 2.723945 1.992205 4.836492 15 O 1.502876 2.426174 2.867508 2.649687 3.792936 16 O 3.850367 3.728687 3.192340 2.794416 5.248671 17 H 2.662087 2.803598 2.178672 1.095397 4.918458 18 H 3.834536 3.424255 2.171056 1.092791 5.548116 19 H 1.101391 2.194865 3.418428 3.833502 2.517516 6 7 8 9 10 6 H 0.000000 7 C 3.374983 0.000000 8 C 4.199188 2.807208 0.000000 9 C 4.906028 2.423214 1.389683 0.000000 10 C 4.580189 1.391609 2.427572 1.406617 0.000000 11 H 4.930599 3.895659 1.088576 2.154475 3.415507 12 H 5.986334 3.406087 2.152603 1.089735 2.162318 13 H 5.509631 2.156748 3.408042 2.162493 1.088122 14 S 3.137340 4.200121 3.685167 4.631655 4.851579 15 O 2.077432 3.466807 4.088443 4.752717 4.503687 16 O 4.414138 4.532951 3.633273 4.421441 4.824955 17 H 2.210478 4.189948 3.375278 4.575884 4.905547 18 H 3.769218 4.598686 2.685707 4.060812 4.848423 19 H 1.809929 2.724711 4.594904 4.853000 4.090057 11 12 13 14 15 11 H 0.000000 12 H 2.483644 0.000000 13 H 4.307106 2.481298 0.000000 14 S 4.020666 5.501060 5.825139 0.000000 15 O 4.765990 5.765843 5.400613 1.633640 0.000000 16 O 3.804679 5.084102 5.694952 1.447956 2.757321 17 H 3.641130 5.507136 5.984566 2.513739 2.782515 18 H 2.457653 4.756281 5.914563 2.576822 3.620941 19 H 5.535656 5.919090 4.794004 3.589800 2.044172 16 17 18 19 16 O 0.000000 17 H 3.643166 0.000000 18 H 3.013833 1.771030 0.000000 19 H 4.562871 3.731862 4.923608 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7535731 0.8488543 0.7081794 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1391511467 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= 0.000017 -0.000058 -0.000230 Rot= 1.000000 -0.000010 -0.000022 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.598450369901E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-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=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.32D-07 Max=1.90D-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 0.013820252 -0.007634383 -0.011793562 2 6 0.003939802 -0.003966303 -0.007449470 3 6 0.002564564 -0.003908268 -0.006994042 4 6 0.013232547 -0.001471113 -0.018194241 5 1 0.000110197 0.000066078 0.000260320 6 1 -0.000942151 0.000469556 -0.000384155 7 6 0.002125470 0.000825096 0.002560472 8 6 0.000180830 0.000147179 0.001968981 9 6 -0.002059507 0.001553514 0.001217760 10 6 -0.000513185 -0.000153393 0.002716581 11 1 -0.000212201 -0.000020529 0.000172355 12 1 -0.000067764 0.000045044 0.000132902 13 1 0.000035868 0.000240573 0.000179981 14 16 -0.011259044 -0.005382550 0.030195877 15 8 -0.015695197 0.014668013 0.005629671 16 8 -0.006362775 0.005892136 0.002368742 17 1 -0.000128731 -0.000695213 -0.000295240 18 1 0.000855017 -0.000299380 -0.001459540 19 1 0.000376009 -0.000376059 -0.000833391 ------------------------------------------------------------------- Cartesian Forces: Max 0.030195877 RMS 0.006924713 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 = 0.000005849 at pt 33 Maximum DWI gradient std dev = 0.004439765 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 = 0.26520 NET REACTION COORDINATE UP TO THIS POINT = 3.71956 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.358169 1.896772 0.370216 2 6 0 -0.793134 0.948790 0.319645 3 6 0 -0.542411 -0.338589 0.838840 4 6 0 0.805862 -0.610182 1.372770 5 1 0 -2.126818 2.179955 -0.860122 6 1 0 0.709652 2.125110 1.392382 7 6 0 -1.944765 1.188157 -0.449221 8 6 0 -1.458470 -1.376974 0.583000 9 6 0 -2.575754 -1.139662 -0.212208 10 6 0 -2.823953 0.143377 -0.727250 11 1 0 -1.262380 -2.376117 0.967860 12 1 0 -3.256894 -1.956290 -0.449985 13 1 0 -3.695500 0.313077 -1.356348 14 16 0 1.973976 -0.285967 -0.167698 15 8 0 1.507734 1.285540 -0.324009 16 8 0 1.741689 -1.346841 -1.127589 17 1 0 1.138320 0.080517 2.157896 18 1 0 0.950658 -1.629312 1.744627 19 1 0 0.207471 2.833975 -0.192592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492222 0.000000 3 C 2.455095 1.410592 0.000000 4 C 2.736853 2.469059 1.475359 0.000000 5 H 2.787308 2.164794 3.426351 4.622909 0.000000 6 H 1.104763 2.189260 2.818489 2.737054 3.622478 7 C 2.545018 1.405242 2.440625 3.757608 1.088874 8 C 3.750049 2.433353 1.408142 2.517718 3.896285 9 C 4.262283 2.796826 2.425058 3.771980 3.411920 10 C 3.795355 2.422582 2.808979 4.260691 2.156687 11 H 4.608789 3.419851 2.164838 2.749564 4.984632 12 H 5.346728 3.886120 3.412689 4.651927 4.307413 13 H 4.682024 3.411277 3.896857 5.344413 2.488421 14 S 2.768489 3.069044 2.710736 1.960268 4.834949 15 O 1.475484 2.412817 2.862360 2.639213 3.781185 16 O 3.831263 3.713454 3.178133 2.769519 5.241677 17 H 2.665187 2.804207 2.177249 1.097277 4.917032 18 H 3.830577 3.423156 2.171560 1.094472 5.546719 19 H 1.103545 2.194886 3.419260 3.830229 2.514408 6 7 8 9 10 6 H 0.000000 7 C 3.363824 0.000000 8 C 4.197671 2.807465 0.000000 9 C 4.901769 2.423441 1.391761 0.000000 10 C 4.572359 1.393498 2.427502 1.404657 0.000000 11 H 4.932563 3.895871 1.088510 2.155535 3.414638 12 H 5.982109 3.407232 2.153368 1.089665 2.161693 13 H 5.499486 2.157248 3.409054 2.161791 1.088190 14 S 3.137779 4.196288 3.679067 4.629344 4.849490 15 O 2.070704 3.456141 4.087788 4.750681 4.497849 16 O 4.412460 4.525080 3.628780 4.418276 4.819348 17 H 2.224889 4.186805 3.368663 4.571715 4.901798 18 H 3.778604 4.597236 2.686438 4.062579 4.847710 19 H 1.807434 2.721525 4.594453 4.851446 4.088363 11 12 13 14 15 11 H 0.000000 12 H 2.482866 0.000000 13 H 4.307410 2.482719 0.000000 14 S 4.016494 5.498333 5.823634 0.000000 15 O 4.769715 5.764287 5.393056 1.646647 0.000000 16 O 3.804570 5.080985 5.689525 1.449415 2.762228 17 H 3.635188 5.501593 5.980787 2.498204 2.783595 18 H 2.461427 4.756756 5.914027 2.551224 3.617451 19 H 5.536440 5.917324 4.789827 3.585415 2.026230 16 17 18 19 16 O 0.000000 17 H 3.632605 0.000000 18 H 2.992515 1.769046 0.000000 19 H 4.550525 3.738022 4.921999 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7615796 0.8519238 0.7091485 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4648126777 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= -0.000020 -0.000065 -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) = -0.628183954243E-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=5.17D-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 0.006330108 -0.003194739 -0.007732732 2 6 0.003767104 -0.003548691 -0.006699111 3 6 0.003155330 -0.003714907 -0.006829073 4 6 0.009946265 -0.002216782 -0.014567047 5 1 0.000056769 0.000077705 0.000272815 6 1 -0.000673063 0.000365361 -0.000366779 7 6 0.001496923 0.000536403 0.001769045 8 6 -0.000025565 -0.000337629 0.001401728 9 6 -0.001793443 0.001225242 0.001693898 10 6 -0.000576448 0.000340333 0.002631555 11 1 -0.000222806 -0.000029812 0.000201331 12 1 -0.000142149 0.000083930 0.000204431 13 1 -0.000029227 0.000213440 0.000240650 14 16 -0.008029103 -0.004220955 0.026486107 15 8 -0.007554726 0.009332313 0.001258442 16 8 -0.006388605 0.006313411 0.002234818 17 1 -0.000044841 -0.000688564 -0.000305036 18 1 0.000692704 -0.000369971 -0.001273237 19 1 0.000034771 -0.000166087 -0.000621805 ------------------------------------------------------------------- Cartesian Forces: Max 0.026486107 RMS 0.005315274 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 = 0.000003886 at pt 33 Maximum DWI gradient std dev = 0.004971561 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 = 0.26456 NET REACTION COORDINATE UP TO THIS POINT = 3.98412 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.363504 1.894477 0.361313 2 6 0 -0.788211 0.944134 0.310949 3 6 0 -0.537928 -0.343533 0.829494 4 6 0 0.817390 -0.613835 1.355331 5 1 0 -2.126357 2.181273 -0.855668 6 1 0 0.700689 2.130833 1.387376 7 6 0 -1.943104 1.188688 -0.447313 8 6 0 -1.458577 -1.377731 0.584502 9 6 0 -2.578149 -1.138135 -0.209569 10 6 0 -2.824889 0.144037 -0.723658 11 1 0 -1.266022 -2.376738 0.971284 12 1 0 -3.259948 -1.954590 -0.445856 13 1 0 -3.696683 0.316324 -1.351823 14 16 0 1.970792 -0.287814 -0.154994 15 8 0 1.502947 1.293189 -0.324215 16 8 0 1.735005 -1.340118 -1.125440 17 1 0 1.137816 0.069652 2.154243 18 1 0 0.960207 -1.635815 1.725488 19 1 0 0.206253 2.832249 -0.201526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494033 0.000000 3 C 2.457735 1.410538 0.000000 4 C 2.736003 2.468999 1.478666 0.000000 5 H 2.786162 2.163826 3.426007 4.622423 0.000000 6 H 1.105606 2.187184 2.822745 2.747335 3.609152 7 C 2.544102 1.403049 2.439766 3.757518 1.088835 8 C 3.751950 2.432134 1.406122 2.521455 3.896990 9 C 4.263327 2.794756 2.423540 3.775378 3.411749 10 C 3.795662 2.420459 2.807169 4.261779 2.157708 11 H 4.612016 3.419435 2.164289 2.756070 4.985318 12 H 5.347545 3.883920 3.410486 4.654738 4.307939 13 H 4.680867 3.408544 3.895035 5.345160 2.487998 14 S 2.759047 3.057270 2.695551 1.928136 4.834663 15 O 1.459392 2.403056 2.859208 2.632035 3.773988 16 O 3.814977 3.694271 3.159299 2.742942 5.232885 17 H 2.672853 2.805714 2.175729 1.099130 4.916638 18 H 3.831448 3.422576 2.171913 1.096292 5.546116 19 H 1.104958 2.194668 3.420877 3.830508 2.508533 6 7 8 9 10 6 H 0.000000 7 C 3.353112 0.000000 8 C 4.197267 2.808187 0.000000 9 C 4.897669 2.423615 1.393340 0.000000 10 C 4.564375 1.394707 2.427729 1.403258 0.000000 11 H 4.935512 3.896552 1.088436 2.156438 3.414264 12 H 5.978132 3.407972 2.153914 1.089624 2.161177 13 H 5.489311 2.157359 3.410029 2.161323 1.088256 14 S 3.137183 4.193339 3.673601 4.628055 4.848550 15 O 2.067561 3.449832 4.090257 4.751823 4.495583 16 O 4.408124 4.514776 3.622744 4.413945 4.812148 17 H 2.242238 4.184782 3.361585 4.566700 4.898048 18 H 3.790687 4.596531 2.686814 4.063507 4.846973 19 H 1.805841 2.716880 4.594935 4.849423 4.084963 11 12 13 14 15 11 H 0.000000 12 H 2.482385 0.000000 13 H 4.307844 2.483659 0.000000 14 S 4.013611 5.497581 5.823887 0.000000 15 O 4.776387 5.766111 5.389471 1.657433 0.000000 16 O 3.804864 5.078284 5.683158 1.450761 2.762267 17 H 3.628037 5.495307 5.977100 2.480767 2.788031 18 H 2.464526 4.756686 5.913317 2.524798 3.615925 19 H 5.538648 5.915071 4.783929 3.584767 2.016227 16 17 18 19 16 O 0.000000 17 H 3.619448 0.000000 18 H 2.969097 1.767482 0.000000 19 H 4.538650 3.748253 4.923964 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7697116 0.8548156 0.7098547 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7542309998 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= -0.000097 -0.000081 -0.000221 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) = -0.650370800601E-01 A.U. after 16 cycles NFock= 15 Conv=0.80D-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=6.71D-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 0.001887353 -0.000469196 -0.005172080 2 6 0.003244807 -0.003046643 -0.005731003 3 6 0.003166909 -0.003351460 -0.006425471 4 6 0.006464440 -0.002866699 -0.010158996 5 1 0.000006972 0.000072440 0.000258952 6 1 -0.000452579 0.000296529 -0.000326919 7 6 0.000919002 0.000227984 0.001013916 8 6 -0.000108164 -0.000694463 0.000763726 9 6 -0.001632968 0.000949310 0.002036902 10 6 -0.000763595 0.000575192 0.002475829 11 1 -0.000208235 -0.000034124 0.000198779 12 1 -0.000215557 0.000115127 0.000284764 13 1 -0.000104578 0.000175249 0.000296954 14 16 -0.004047434 -0.002816736 0.021578371 15 8 -0.002163554 0.005589513 -0.001260427 16 8 -0.006244083 0.006429341 0.001843954 17 1 -0.000058554 -0.000675448 -0.000196925 18 1 0.000455610 -0.000424573 -0.001005662 19 1 -0.000145792 -0.000051342 -0.000474665 ------------------------------------------------------------------- Cartesian Forces: Max 0.021578371 RMS 0.004041155 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 = 0.000002030 at pt 33 Maximum DWI gradient std dev = 0.004022516 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 = 0.26435 NET REACTION COORDINATE UP TO THIS POINT = 4.24848 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.365243 1.894618 0.352916 2 6 0 -0.782801 0.938994 0.301281 3 6 0 -0.532516 -0.349243 0.818291 4 6 0 0.826460 -0.619572 1.340522 5 1 0 -2.126654 2.182705 -0.850526 6 1 0 0.692746 2.136962 1.381047 7 6 0 -1.941837 1.188853 -0.446043 8 6 0 -1.458809 -1.379235 0.585305 9 6 0 -2.581176 -1.136592 -0.205653 10 6 0 -2.826569 0.145094 -0.719236 11 1 0 -1.270221 -2.377686 0.975237 12 1 0 -3.265427 -1.951889 -0.438792 13 1 0 -3.699832 0.319757 -1.344799 14 16 0 1.969352 -0.289227 -0.141815 15 8 0 1.502023 1.299287 -0.326593 16 8 0 1.726567 -1.331299 -1.123305 17 1 0 1.135903 0.055808 2.152635 18 1 0 0.967325 -1.645157 1.706541 19 1 0 0.202551 2.831554 -0.211165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494620 0.000000 3 C 2.461191 1.410495 0.000000 4 C 2.740300 2.469590 1.480750 0.000000 5 H 2.782232 2.163196 3.425928 4.623238 0.000000 6 H 1.105912 2.185924 2.828282 2.760073 3.595974 7 C 2.541468 1.401530 2.439357 3.758416 1.088809 8 C 3.754902 2.431428 1.404701 2.523865 3.898082 9 C 4.263990 2.792703 2.421855 3.777558 3.411771 10 C 3.794471 2.418413 2.805536 4.262856 2.158467 11 H 4.616774 3.419380 2.164121 2.760519 4.986387 12 H 5.348288 3.881796 3.408450 4.656669 4.308271 13 H 4.678382 3.406186 3.893380 5.346084 2.487926 14 S 2.754470 3.046180 2.680439 1.900698 4.836320 15 O 1.452040 2.396760 2.857929 2.630148 3.771237 16 O 3.799865 3.671595 3.136509 2.717938 5.222063 17 H 2.685913 2.808729 2.174434 1.100646 4.918022 18 H 3.837293 3.422797 2.172075 1.098016 5.546516 19 H 1.105669 2.194380 3.423094 3.835005 2.500996 6 7 8 9 10 6 H 0.000000 7 C 3.343381 0.000000 8 C 4.198337 2.809283 0.000000 9 C 4.894112 2.423682 1.394345 0.000000 10 C 4.556787 1.395284 2.428204 1.402392 0.000000 11 H 4.939632 3.897602 1.088355 2.157178 3.414363 12 H 5.974751 3.408255 2.154200 1.089616 2.160690 13 H 5.479710 2.157229 3.410874 2.161018 1.088313 14 S 3.136116 4.192217 3.670029 4.629191 4.850043 15 O 2.067042 3.447700 4.095432 4.756116 4.497004 16 O 4.401068 4.501893 3.615006 4.408701 4.803546 17 H 2.263391 4.184424 3.353864 4.560703 4.894568 18 H 3.806018 4.596571 2.685891 4.062879 4.845929 19 H 1.804961 2.711464 4.596219 4.847199 4.080536 11 12 13 14 15 11 H 0.000000 12 H 2.482263 0.000000 13 H 4.308338 2.483935 0.000000 14 S 4.013016 5.500505 5.827323 0.000000 15 O 4.785418 5.771595 5.390318 1.666108 0.000000 16 O 3.805199 5.076780 5.676342 1.451958 2.757744 17 H 3.619059 5.487991 5.973781 2.465398 2.797652 18 H 2.465363 4.755284 5.912185 2.501805 3.617913 19 H 5.541911 5.912699 4.777327 3.586875 2.012410 16 17 18 19 16 O 0.000000 17 H 3.606208 0.000000 18 H 2.946691 1.766551 0.000000 19 H 4.525922 3.763437 4.929850 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7774925 0.8571357 0.7101809 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9818859795 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= -0.000215 -0.000118 -0.000151 Rot= 1.000000 -0.000039 -0.000073 0.000015 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.667187475411E-01 A.U. after 16 cycles NFock= 15 Conv=0.84D-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=2.22D-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 0.000371732 0.000369274 -0.004059250 2 6 0.002619201 -0.002502229 -0.004795288 3 6 0.002638618 -0.002864362 -0.005654453 4 6 0.003456572 -0.003194554 -0.005930825 5 1 -0.000023043 0.000048106 0.000209720 6 1 -0.000304938 0.000245683 -0.000302290 7 6 0.000506772 -0.000045537 0.000429843 8 6 -0.000131707 -0.000873354 0.000147082 9 6 -0.001641417 0.000713537 0.002174634 10 6 -0.001039127 0.000570803 0.002308529 11 1 -0.000169745 -0.000037654 0.000150876 12 1 -0.000269931 0.000128501 0.000348996 13 1 -0.000170052 0.000139018 0.000337244 14 16 -0.000292016 -0.001350439 0.016440373 15 8 0.000398185 0.003466311 -0.001913507 16 8 -0.005849820 0.006296273 0.001277707 17 1 -0.000144967 -0.000645288 -0.000034050 18 1 0.000213907 -0.000433724 -0.000722907 19 1 -0.000168223 -0.000030365 -0.000412432 ------------------------------------------------------------------- Cartesian Forces: Max 0.016440373 RMS 0.003074760 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 = 0.000001039 at pt 33 Maximum DWI gradient std dev = 0.003712213 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 = 0.26453 NET REACTION COORDINATE UP TO THIS POINT = 4.51301 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.365777 1.895415 0.343899 2 6 0 -0.777272 0.933616 0.290907 3 6 0 -0.527144 -0.355350 0.806159 4 6 0 0.832028 -0.627140 1.330296 5 1 0 -2.127509 2.183727 -0.845753 6 1 0 0.685690 2.143361 1.373181 7 6 0 -1.940974 1.188480 -0.445571 8 6 0 -1.459192 -1.381400 0.585017 9 6 0 -2.585245 -1.135134 -0.200547 10 6 0 -2.829402 0.146289 -0.713919 11 1 0 -1.274339 -2.379092 0.978442 12 1 0 -3.273654 -1.948412 -0.428503 13 1 0 -3.705450 0.323314 -1.334991 14 16 0 1.970371 -0.289833 -0.129168 15 8 0 1.503909 1.304194 -0.329816 16 8 0 1.716701 -1.320368 -1.121628 17 1 0 1.130943 0.039398 2.154845 18 1 0 0.970572 -1.656868 1.689682 19 1 0 0.198460 2.830510 -0.222619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494800 0.000000 3 C 2.465144 1.410490 0.000000 4 C 2.748391 2.471060 1.481870 0.000000 5 H 2.777566 2.162848 3.425915 4.625476 0.000000 6 H 1.106003 2.185190 2.834790 2.774694 3.583209 7 C 2.538528 1.400556 2.439089 3.760282 1.088787 8 C 3.758480 2.431218 1.403709 2.524686 3.899216 9 C 4.264878 2.791061 2.420186 3.778795 3.411840 10 C 3.793098 2.416774 2.804046 4.264162 2.158979 11 H 4.622125 3.419622 2.164143 2.762231 4.987475 12 H 5.349492 3.880149 3.406693 4.657870 4.308401 13 H 4.676010 3.404444 3.891881 5.347507 2.488049 14 S 2.752057 3.036911 2.667716 1.881392 4.839898 15 O 1.448716 2.392992 2.858269 2.633903 3.771865 16 O 3.783388 3.646314 3.111665 2.697247 5.208910 17 H 2.703665 2.813392 2.173484 1.101591 4.921305 18 H 3.846508 3.423761 2.172030 1.099405 5.547676 19 H 1.106047 2.194076 3.425578 3.842955 2.493342 6 7 8 9 10 6 H 0.000000 7 C 3.334520 0.000000 8 C 4.200674 2.810429 0.000000 9 C 4.891233 2.423696 1.394902 0.000000 10 C 4.549743 1.395520 2.428692 1.401859 0.000000 11 H 4.944705 3.898690 1.088275 2.157758 3.414653 12 H 5.972024 3.408286 2.154297 1.089629 2.160230 13 H 5.470729 2.157071 3.411475 2.160763 1.088361 14 S 3.134946 4.193344 3.669262 4.633925 4.854890 15 O 2.067337 3.448770 4.102354 4.763215 4.501763 16 O 4.391409 4.486643 3.605920 4.403344 4.794201 17 H 2.288210 4.185598 3.345419 4.553839 4.891377 18 H 3.824012 4.597000 2.683267 4.060666 4.844427 19 H 1.804479 2.706132 4.597856 4.845187 4.076073 11 12 13 14 15 11 H 0.000000 12 H 2.482385 0.000000 13 H 4.308744 2.483729 0.000000 14 S 4.014965 5.508201 5.834801 0.000000 15 O 4.795498 5.780510 5.395362 1.672952 0.000000 16 O 3.804932 5.077253 5.669828 1.453041 2.749650 17 H 3.608102 5.479557 5.970784 2.455554 2.812890 18 H 2.463148 4.752385 5.910580 2.485276 3.623632 19 H 5.545416 5.910673 4.771155 3.589560 2.011301 16 17 18 19 16 O 0.000000 17 H 3.595462 0.000000 18 H 2.928037 1.766186 0.000000 19 H 4.510329 3.783142 4.938584 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7848976 0.8585591 0.7100829 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1428155800 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= -0.000344 -0.000173 -0.000072 Rot= 1.000000 -0.000029 -0.000079 0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.680309419560E-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 0.000180848 0.000246125 -0.003582694 2 6 0.002051285 -0.002044125 -0.004024091 3 6 0.001889944 -0.002347184 -0.004598836 4 6 0.001431157 -0.003067771 -0.002883979 5 1 -0.000027182 0.000014315 0.000135212 6 1 -0.000218561 0.000198020 -0.000287556 7 6 0.000263021 -0.000275478 0.000022779 8 6 -0.000189627 -0.000899041 -0.000344327 9 6 -0.001764133 0.000505462 0.002129420 10 6 -0.001320531 0.000468592 0.002178984 11 1 -0.000121723 -0.000045285 0.000071896 12 1 -0.000294119 0.000125623 0.000375021 13 1 -0.000211889 0.000115722 0.000358426 14 16 0.002269333 -0.000186515 0.012177381 15 8 0.001546508 0.002175292 -0.001628256 16 8 -0.005186253 0.006045828 0.000705794 17 1 -0.000227661 -0.000584666 0.000085835 18 1 0.000045128 -0.000386954 -0.000494818 19 1 -0.000115543 -0.000057961 -0.000396192 ------------------------------------------------------------------- Cartesian Forces: Max 0.012177381 RMS 0.002413576 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 = 0.000000390 at pt 33 Maximum DWI gradient std dev = 0.003715913 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 = 0.26456 NET REACTION COORDINATE UP TO THIS POINT = 4.77757 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.366430 1.895607 0.333997 2 6 0 -0.771993 0.928175 0.280227 3 6 0 -0.522666 -0.361400 0.794459 4 6 0 0.834413 -0.635432 1.324486 5 1 0 -2.128347 2.183834 -0.842600 6 1 0 0.679258 2.149586 1.364043 7 6 0 -1.940443 1.187444 -0.445965 8 6 0 -1.459877 -1.383973 0.583558 9 6 0 -2.590577 -1.133883 -0.194616 10 6 0 -2.833590 0.147452 -0.707753 11 1 0 -1.277818 -2.381077 0.979591 12 1 0 -3.284183 -1.944618 -0.415823 13 1 0 -3.713468 0.327079 -1.322697 14 16 0 1.973602 -0.289597 -0.117631 15 8 0 1.508024 1.307894 -0.332749 16 8 0 1.706326 -1.307670 -1.120743 17 1 0 1.123023 0.022128 2.160351 18 1 0 0.970472 -1.669325 1.675733 19 1 0 0.195476 2.828121 -0.236231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494933 0.000000 3 C 2.469129 1.410532 0.000000 4 C 2.757940 2.473031 1.482459 0.000000 5 H 2.773331 2.162664 3.425841 4.628441 0.000000 6 H 1.106057 2.184636 2.841496 2.789617 3.571147 7 C 2.536041 1.399947 2.438783 3.762606 1.088770 8 C 3.762090 2.431300 1.403032 2.524491 3.900003 9 C 4.266279 2.790127 2.418937 3.779773 3.411860 10 C 3.792284 2.415743 2.802845 4.265811 2.159260 11 H 4.627135 3.419959 2.164168 2.761838 4.988205 12 H 5.351311 3.879242 3.405486 4.658913 4.308388 13 H 4.674450 3.403375 3.890703 5.349507 2.488100 14 S 2.749925 3.029777 2.658649 1.870041 4.844526 15 O 1.446788 2.391318 2.860217 2.641343 3.774972 16 O 3.764648 3.619915 3.087366 2.681656 5.193523 17 H 2.723587 2.819020 2.172798 1.101977 4.925657 18 H 3.856665 3.425000 2.171813 1.100374 5.549010 19 H 1.106330 2.193746 3.427987 3.852308 2.486552 6 7 8 9 10 6 H 0.000000 7 C 3.326362 0.000000 8 C 4.203701 2.811236 0.000000 9 C 4.889010 2.423718 1.395200 0.000000 10 C 4.543235 1.395646 2.428957 1.401494 0.000000 11 H 4.950239 3.899439 1.088212 2.158145 3.414823 12 H 5.969866 3.408277 2.154339 1.089638 2.159864 13 H 5.462248 2.156966 3.411771 2.160523 1.088397 14 S 3.133736 4.196333 3.671253 4.642250 4.862957 15 O 2.067463 3.452427 4.110255 4.772828 4.509641 16 O 4.379687 4.469882 3.596568 4.399010 4.785266 17 H 2.314544 4.187562 3.336880 4.546764 4.888406 18 H 3.842661 4.597408 2.679714 4.057829 4.842786 19 H 1.804254 2.701474 4.599346 4.843687 4.072292 11 12 13 14 15 11 H 0.000000 12 H 2.482574 0.000000 13 H 4.308948 2.483407 0.000000 14 S 4.018696 5.520173 5.845960 0.000000 15 O 4.805378 5.792320 5.404255 1.677801 0.000000 16 O 3.803777 5.080137 5.664570 1.454010 2.738874 17 H 3.596336 5.470670 5.967937 2.451501 2.831425 18 H 2.458865 4.748945 5.908935 2.475090 3.631363 19 H 5.548384 5.909257 4.766074 3.591095 2.010768 16 17 18 19 16 O 0.000000 17 H 3.588062 0.000000 18 H 2.914199 1.766109 0.000000 19 H 4.491079 3.804937 4.948055 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7922487 0.8589601 0.7095877 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2466893903 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= -0.000435 -0.000219 -0.000030 Rot= 1.000000 -0.000010 -0.000078 0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.691054147009E-01 A.U. after 16 cycles NFock= 15 Conv=0.77D-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=9.92D-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=2.55D-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 0.000276078 -0.000084367 -0.003261481 2 6 0.001590355 -0.001725566 -0.003418482 3 6 0.001229461 -0.001900678 -0.003553446 4 6 0.000384068 -0.002603796 -0.001266453 5 1 -0.000014682 -0.000016133 0.000057601 6 1 -0.000172389 0.000156161 -0.000272016 7 6 0.000128043 -0.000456882 -0.000255979 8 6 -0.000291431 -0.000839440 -0.000635072 9 6 -0.001878602 0.000347488 0.001988891 10 6 -0.001540051 0.000376056 0.002083012 11 1 -0.000082359 -0.000055731 -0.000003523 12 1 -0.000291014 0.000114044 0.000364679 13 1 -0.000230774 0.000104243 0.000364055 14 16 0.003418496 0.000423901 0.009239326 15 8 0.002164451 0.001316780 -0.001066251 16 8 -0.004344078 0.005736807 0.000235846 17 1 -0.000257577 -0.000490966 0.000126524 18 1 -0.000031052 -0.000309018 -0.000341313 19 1 -0.000056941 -0.000092903 -0.000385917 ------------------------------------------------------------------- Cartesian Forces: Max 0.009239326 RMS 0.002000120 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 = 0.003859532 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 = 0.26495 NET REACTION COORDINATE UP TO THIS POINT = 5.04252 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.367482 1.894829 0.323447 2 6 0 -0.767181 0.922709 0.269540 3 6 0 -0.519352 -0.367164 0.783926 4 6 0 0.834783 -0.643319 1.321398 5 1 0 -2.128689 2.182845 -0.841727 6 1 0 0.673034 2.155439 1.354105 7 6 0 -1.940161 1.185744 -0.447194 8 6 0 -1.460999 -1.386714 0.581236 9 6 0 -2.597065 -1.132846 -0.188193 10 6 0 -2.839069 0.148558 -0.700852 11 1 0 -1.280605 -2.383634 0.978394 12 1 0 -3.296180 -1.940848 -0.401898 13 1 0 -3.723452 0.331136 -1.308466 14 16 0 1.978183 -0.288867 -0.107156 15 8 0 1.514016 1.310484 -0.334699 16 8 0 1.696411 -1.293709 -1.120787 17 1 0 1.113484 0.005937 2.167135 18 1 0 0.968654 -1.680917 1.664475 19 1 0 0.193934 2.824174 -0.251643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495120 0.000000 3 C 2.472878 1.410597 0.000000 4 C 2.767032 2.474902 1.482842 0.000000 5 H 2.769739 2.162535 3.425676 4.631250 0.000000 6 H 1.106135 2.184061 2.847878 2.803618 3.559786 7 C 2.534147 1.399562 2.438416 3.764797 1.088766 8 C 3.765411 2.431455 1.402592 2.524103 3.900305 9 C 4.268153 2.789857 2.418300 3.781017 3.411787 10 C 3.792178 2.415303 2.802074 4.267757 2.159354 11 H 4.631456 3.420231 2.164134 2.760655 4.988468 12 H 5.353593 3.878998 3.404913 4.660278 4.308286 13 H 4.673758 3.402881 3.889985 5.351940 2.487959 14 S 2.747418 3.024374 2.652892 1.863803 4.849263 15 O 1.445391 2.391513 2.863635 2.649784 3.779866 16 O 3.744147 3.593718 3.065294 2.670146 5.176456 17 H 2.742921 2.824578 2.172240 1.102033 4.929895 18 H 3.865969 3.426052 2.171515 1.101014 5.550066 19 H 1.106585 2.193386 3.430133 3.861172 2.480742 6 7 8 9 10 6 H 0.000000 7 C 3.318700 0.000000 8 C 4.206931 2.811547 0.000000 9 C 4.887233 2.423729 1.395391 0.000000 10 C 4.537101 1.395755 2.428967 1.401207 0.000000 11 H 4.955910 3.899714 1.088176 2.158348 3.414772 12 H 5.968062 3.408286 2.154415 1.089632 2.159616 13 H 5.454031 2.156913 3.411843 2.160325 1.088423 14 S 3.132623 4.200419 3.675204 4.653145 4.873369 15 O 2.067185 3.458258 4.118801 4.784591 4.520341 16 O 4.366808 4.452648 3.588143 4.396539 4.777767 17 H 2.339952 4.189440 3.329041 4.540107 4.885526 18 H 3.860226 4.597617 2.676411 4.055504 4.841539 19 H 1.804209 2.697601 4.600442 4.842696 4.069375 11 12 13 14 15 11 H 0.000000 12 H 2.482701 0.000000 13 H 4.308968 2.483212 0.000000 14 S 4.023203 5.534872 5.859709 0.000000 15 O 4.814626 5.806346 5.416495 1.680819 0.000000 16 O 3.802252 5.085426 5.661296 1.454837 2.726357 17 H 3.585361 5.462146 5.965024 2.450920 2.849814 18 H 2.454319 4.746184 5.907842 2.468932 3.639037 19 H 5.550542 5.908376 4.762145 3.591023 2.010167 16 17 18 19 16 O 0.000000 17 H 3.583199 0.000000 18 H 2.904693 1.766102 0.000000 19 H 4.468759 3.826032 4.956565 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7999046 0.8584668 0.7087684 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3113351433 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= -0.000477 -0.000236 -0.000030 Rot= 1.000000 0.000015 -0.000076 0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.700244609412E-01 A.U. after 16 cycles NFock= 15 Conv=0.62D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.86D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.02D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.04D-07 Max=1.57D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.71D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.24D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000343148 -0.000332573 -0.002968891 2 6 0.001234412 -0.001503246 -0.002950347 3 6 0.000756989 -0.001559321 -0.002737457 4 6 -0.000064110 -0.002046199 -0.000589079 5 1 0.000000333 -0.000037956 -0.000005480 6 1 -0.000151415 0.000126460 -0.000254926 7 6 0.000046162 -0.000576068 -0.000441900 8 6 -0.000392471 -0.000750273 -0.000733846 9 6 -0.001911922 0.000250474 0.001834750 10 6 -0.001662903 0.000317678 0.001992397 11 1 -0.000058811 -0.000061938 -0.000052022 12 1 -0.000272884 0.000100028 0.000337307 13 1 -0.000233232 0.000097502 0.000358898 14 16 0.003635958 0.000556425 0.007312923 15 8 0.002497627 0.000790400 -0.000477429 16 8 -0.003454157 0.005362211 -0.000132217 17 1 -0.000245796 -0.000383468 0.000116330 18 1 -0.000050482 -0.000232230 -0.000239249 19 1 -0.000016445 -0.000117905 -0.000369762 ------------------------------------------------------------------- Cartesian Forces: Max 0.007312923 RMS 0.001717124 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 = 0.004228700 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 = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 5.30785 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.368791 1.893233 0.312483 2 6 0 -0.762875 0.917216 0.258890 3 6 0 -0.517061 -0.372623 0.774506 4 6 0 0.834086 -0.650273 1.319547 5 1 0 -2.128450 2.180867 -0.843110 6 1 0 0.666496 2.161114 1.343697 7 6 0 -1.940085 1.183488 -0.449165 8 6 0 -1.462602 -1.389483 0.578490 9 6 0 -2.604454 -1.131944 -0.181398 10 6 0 -2.845621 0.149636 -0.693333 11 1 0 -1.282997 -2.386596 0.975485 12 1 0 -3.309016 -1.937203 -0.387333 13 1 0 -3.734928 0.335474 -1.292748 14 16 0 1.983378 -0.288052 -0.097496 15 8 0 1.521528 1.312289 -0.335286 16 8 0 1.687598 -1.278935 -1.121801 17 1 0 1.103422 -0.008067 2.173589 18 1 0 0.966271 -1.690880 1.655494 19 1 0 0.193539 2.818892 -0.268464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495376 0.000000 3 C 2.476349 1.410663 0.000000 4 C 2.774906 2.476348 1.483158 0.000000 5 H 2.766648 2.162408 3.425429 4.633471 0.000000 6 H 1.106251 2.183390 2.853876 2.816481 3.548836 7 C 2.532736 1.399308 2.438001 3.766569 1.088778 8 C 3.768420 2.431589 1.402311 2.523960 3.900218 9 C 4.270340 2.790040 2.418166 3.782644 3.411621 10 C 3.792657 2.415314 2.801696 4.269869 2.159321 11 H 4.635182 3.420411 2.164056 2.759571 4.988366 12 H 5.356142 3.879194 3.404819 4.662072 4.308128 13 H 4.673745 3.402808 3.889680 5.354593 2.487654 14 S 2.744628 3.020197 2.649479 1.860131 4.853723 15 O 1.444265 2.393245 2.868172 2.657574 3.786112 16 O 3.722778 3.568502 3.045965 2.661555 5.158500 17 H 2.760135 2.829362 2.171704 1.101980 4.933244 18 H 3.873826 3.426750 2.171224 1.101452 5.550742 19 H 1.106823 2.192989 3.431983 3.868745 2.475667 6 7 8 9 10 6 H 0.000000 7 C 3.311249 0.000000 8 C 4.210148 2.811449 0.000000 9 C 4.885617 2.423698 1.395557 0.000000 10 C 4.531060 1.395874 2.428819 1.400959 0.000000 11 H 4.961630 3.899601 1.088162 2.158420 3.414560 12 H 5.966353 3.408300 2.154543 1.089615 2.159460 13 H 5.445763 2.156901 3.411813 2.160182 1.088439 14 S 3.132033 4.205076 3.680338 4.665554 4.885267 15 O 2.066535 3.465879 4.127904 4.798091 4.533426 16 O 4.353765 4.435770 3.581476 4.396325 4.772261 17 H 2.363254 4.190653 3.322218 4.534027 4.882526 18 H 3.876202 4.597660 2.673986 4.054214 4.840972 19 H 1.804279 2.694355 4.601148 4.842050 4.067178 11 12 13 14 15 11 H 0.000000 12 H 2.482737 0.000000 13 H 4.308887 2.483191 0.000000 14 S 4.027950 5.550959 5.875069 0.000000 15 O 4.823404 5.822032 5.431503 1.682540 0.000000 16 O 3.801310 5.093026 5.660330 1.455519 2.713048 17 H 3.576010 5.454310 5.961807 2.451641 2.865765 18 H 2.450640 4.744670 5.907581 2.464834 3.645619 19 H 5.551997 5.907831 4.759136 3.589688 2.009446 16 17 18 19 16 O 0.000000 17 H 3.579939 0.000000 18 H 2.898857 1.766096 0.000000 19 H 4.444388 3.844894 4.963544 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8079605 0.8572821 0.7076870 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3496335056 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= -0.000493 -0.000227 -0.000048 Rot= 1.000000 0.000043 -0.000074 0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.708284298460E-01 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.80D-03 Max=6.40D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=8.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.97D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.02D-07 Max=1.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.66D-08 Max=2.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.16D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000343316 -0.000454903 -0.002689089 2 6 0.000964278 -0.001327352 -0.002594681 3 6 0.000447163 -0.001301733 -0.002175421 4 6 -0.000240571 -0.001554304 -0.000345515 5 1 0.000009742 -0.000051514 -0.000048079 6 1 -0.000145659 0.000109006 -0.000238389 7 6 -0.000015424 -0.000631830 -0.000557482 8 6 -0.000467121 -0.000653840 -0.000701832 9 6 -0.001865583 0.000199035 0.001704079 10 6 -0.001686673 0.000280779 0.001887974 11 1 -0.000047975 -0.000060776 -0.000071531 12 1 -0.000249561 0.000087619 0.000308620 13 1 -0.000224198 0.000090740 0.000345869 14 16 0.003424268 0.000427640 0.005956062 15 8 0.002621887 0.000504812 0.000067557 16 8 -0.002607048 0.004923211 -0.000420751 17 1 -0.000218468 -0.000284391 0.000088562 18 1 -0.000049633 -0.000170503 -0.000166786 19 1 0.000007259 -0.000131694 -0.000349168 ------------------------------------------------------------------- Cartesian Forces: Max 0.005956062 RMS 0.001495454 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 = 0.004558331 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 = 0.26549 NET REACTION COORDINATE UP TO THIS POINT = 5.57334 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.370139 1.891120 0.301259 2 6 0 -0.759035 0.911717 0.248189 3 6 0 -0.515552 -0.377807 0.765856 4 6 0 0.832809 -0.656243 1.318119 5 1 0 -2.127825 2.178120 -0.846374 6 1 0 0.659174 2.166951 1.333007 7 6 0 -1.940223 1.180829 -0.451771 8 6 0 -1.464669 -1.392190 0.575703 9 6 0 -2.612495 -1.131091 -0.174209 10 6 0 -2.852974 0.150701 -0.685324 11 1 0 -1.285329 -2.389712 0.971781 12 1 0 -3.322357 -1.933646 -0.372236 13 1 0 -3.747449 0.339990 -1.275922 14 16 0 1.988764 -0.287428 -0.088507 15 8 0 1.530204 1.313642 -0.334277 16 8 0 1.680259 -1.263732 -1.123785 17 1 0 1.093360 -0.019607 2.178966 18 1 0 0.963748 -1.699131 1.648453 19 1 0 0.193929 2.812584 -0.286455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495687 0.000000 3 C 2.479582 1.410721 0.000000 4 C 2.781569 2.477341 1.483442 0.000000 5 H 2.763920 2.162274 3.425123 4.635083 0.000000 6 H 1.106403 2.182603 2.859621 2.828568 3.537964 7 C 2.531667 1.399132 2.437550 3.767898 1.088804 8 C 3.771202 2.431702 1.402125 2.524125 3.899897 9 C 4.272696 2.790484 2.418331 3.784527 3.411391 10 C 3.793529 2.415611 2.801569 4.271996 2.159215 11 H 4.638501 3.420527 2.163960 2.758872 4.988043 12 H 5.358820 3.879644 3.405002 4.664168 4.307938 13 H 4.674188 3.403000 3.889633 5.357266 2.487251 14 S 2.741885 3.016904 2.647585 1.857647 4.857941 15 O 1.443308 2.396127 2.873398 2.664061 3.793513 16 O 3.701386 3.544721 3.029389 2.655204 5.140507 17 H 2.774835 2.833130 2.171125 1.101929 4.935455 18 H 3.880361 3.427134 2.170992 1.101763 5.551132 19 H 1.107048 2.192551 3.433557 3.874995 2.471153 6 7 8 9 10 6 H 0.000000 7 C 3.303745 0.000000 8 C 4.213277 2.811100 0.000000 9 C 4.883912 2.423627 1.395724 0.000000 10 C 4.524833 1.396004 2.428599 1.400735 0.000000 11 H 4.967369 3.899250 1.088159 2.158422 3.414265 12 H 5.964506 3.408310 2.154708 1.089593 2.159362 13 H 5.437152 2.156920 3.411752 2.160086 1.088449 14 S 3.132488 4.210068 3.686173 4.678749 4.898018 15 O 2.065591 3.474954 4.137494 4.812930 4.548398 16 O 4.341431 4.419884 3.577056 4.398525 4.768970 17 H 2.384366 4.190996 3.316315 4.528375 4.879212 18 H 3.890869 4.597626 2.672492 4.053921 4.841050 19 H 1.804426 2.691572 4.601564 4.841610 4.065506 11 12 13 14 15 11 H 0.000000 12 H 2.482712 0.000000 13 H 4.308767 2.483298 0.000000 14 S 4.032802 5.567633 5.891328 0.000000 15 O 4.831961 5.838978 5.448699 1.683480 0.000000 16 O 3.801833 5.102918 5.661721 1.456072 2.699759 17 H 3.568312 5.447084 5.958103 2.452531 2.878329 18 H 2.448088 4.744352 5.908076 2.461827 3.650876 19 H 5.552949 5.907480 4.756809 3.587574 2.008667 16 17 18 19 16 O 0.000000 17 H 3.577773 0.000000 18 H 2.896249 1.766082 0.000000 19 H 4.418897 3.861163 4.969111 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8162970 0.8555736 0.7063821 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3673161938 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= -0.000506 -0.000202 -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) = -0.715387851507E-01 A.U. after 16 cycles NFock= 15 Conv=0.52D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.75D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=8.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.93D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.00D-07 Max=1.51D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.61D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.09D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000297661 -0.000482467 -0.002425418 2 6 0.000758218 -0.001173012 -0.002321569 3 6 0.000251207 -0.001097765 -0.001800291 4 6 -0.000308464 -0.001178757 -0.000273749 5 1 0.000012271 -0.000058574 -0.000072651 6 1 -0.000147725 0.000099858 -0.000224097 7 6 -0.000069612 -0.000638762 -0.000621086 8 6 -0.000513987 -0.000555061 -0.000598883 9 6 -0.001768704 0.000174260 0.001601815 10 6 -0.001632713 0.000251764 0.001763306 11 1 -0.000044477 -0.000054029 -0.000070203 12 1 -0.000225679 0.000078305 0.000284698 13 1 -0.000207567 0.000082534 0.000326409 14 16 0.003062405 0.000213875 0.004902548 15 8 0.002600205 0.000363160 0.000547175 16 8 -0.001849111 0.004442744 -0.000636125 17 1 -0.000189383 -0.000205145 0.000059786 18 1 -0.000045288 -0.000125247 -0.000114943 19 1 0.000020742 -0.000137681 -0.000326725 ------------------------------------------------------------------- Cartesian Forces: Max 0.004902548 RMS 0.001309566 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 = 0.005026323 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 = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 5.83890 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.371341 1.888756 0.289876 2 6 0 -0.755612 0.906255 0.237346 3 6 0 -0.514617 -0.382725 0.757658 4 6 0 0.831177 -0.661395 1.316709 5 1 0 -2.127086 2.174820 -0.851081 6 1 0 0.650736 2.173248 1.322121 7 6 0 -1.940603 1.177905 -0.454914 8 6 0 -1.467167 -1.394752 0.573166 9 6 0 -2.621001 -1.130222 -0.166564 10 6 0 -2.860866 0.151744 -0.676974 11 1 0 -1.287849 -2.392733 0.968089 12 1 0 -3.336039 -1.930103 -0.356500 13 1 0 -3.760609 0.344545 -1.258371 14 16 0 1.994120 -0.287118 -0.080154 15 8 0 1.539735 1.314779 -0.331524 16 8 0 1.674600 -1.248430 -1.126683 17 1 0 1.083518 -0.028926 2.183048 18 1 0 0.961141 -1.705926 1.642967 19 1 0 0.194854 2.805501 -0.305490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496025 0.000000 3 C 2.482613 1.410770 0.000000 4 C 2.787312 2.477993 1.483697 0.000000 5 H 2.761477 2.162145 3.424782 4.636243 0.000000 6 H 1.106583 2.181702 2.865251 2.840386 3.526912 7 C 2.530831 1.399007 2.437074 3.768877 1.088836 8 C 3.773830 2.431814 1.401994 2.524490 3.899463 9 C 4.275123 2.791067 2.418634 3.786479 3.411132 10 C 3.794624 2.416064 2.801555 4.274008 2.159070 11 H 4.641556 3.420612 2.163863 2.758502 4.987609 12 H 5.361544 3.880230 3.405311 4.666362 4.307734 13 H 4.674897 3.403335 3.889698 5.359798 2.486803 14 S 2.739482 3.014295 2.646664 1.855733 4.862078 15 O 1.442474 2.399817 2.878923 2.669081 3.801997 16 O 3.680633 3.522666 3.015437 2.650686 5.123223 17 H 2.787257 2.835969 2.170472 1.101924 4.936640 18 H 3.885931 3.427317 2.170828 1.101988 5.551361 19 H 1.107261 2.192075 3.434882 3.880181 2.467151 6 7 8 9 10 6 H 0.000000 7 C 3.295997 0.000000 8 C 4.216286 2.810632 0.000000 9 C 4.881942 2.423539 1.395890 0.000000 10 C 4.518209 1.396139 2.428352 1.400532 0.000000 11 H 4.973091 3.898780 1.088158 2.158395 3.413939 12 H 5.962351 3.408320 2.154892 1.089571 2.159301 13 H 5.427988 2.156955 3.411679 2.160020 1.088453 14 S 3.134398 4.215303 3.692450 4.692295 4.911180 15 O 2.064419 3.485213 4.147466 4.828764 4.564786 16 O 4.330452 4.405459 3.575136 4.403179 4.767933 17 H 2.403760 4.190535 3.311072 4.522940 4.875503 18 H 3.904777 4.597575 2.671700 4.054328 4.841570 19 H 1.804629 2.689158 4.601790 4.841307 4.064216 11 12 13 14 15 11 H 0.000000 12 H 2.482669 0.000000 13 H 4.308637 2.483476 0.000000 14 S 4.037790 5.584475 5.907968 0.000000 15 O 4.840441 5.856880 5.467544 1.683961 0.000000 16 O 3.804420 5.115111 5.665369 1.456516 2.687100 17 H 3.561894 5.440244 5.953856 2.453149 2.887343 18 H 2.446450 4.744879 5.909070 2.459513 3.654865 19 H 5.553562 5.907263 4.754995 3.585028 2.007893 16 17 18 19 16 O 0.000000 17 H 3.576435 0.000000 18 H 2.896427 1.766067 0.000000 19 H 4.392990 3.875115 4.973595 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8247380 0.8534633 0.7048794 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3665744401 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= -0.000522 -0.000173 -0.000075 Rot= 1.000000 0.000101 -0.000075 0.000036 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.721699699533E-01 A.U. after 16 cycles NFock= 15 Conv=0.42D-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=8.31D-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=8.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.90D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.84D-08 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.57D-08 Max=2.63D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000231988 -0.000455378 -0.002182341 2 6 0.000598095 -0.001032238 -0.002100152 3 6 0.000127646 -0.000928229 -0.001540183 4 6 -0.000331332 -0.000914420 -0.000270769 5 1 0.000010095 -0.000061079 -0.000084626 6 1 -0.000152326 0.000094962 -0.000212950 7 6 -0.000117702 -0.000616059 -0.000648508 8 6 -0.000540455 -0.000456094 -0.000465576 9 6 -0.001647812 0.000163912 0.001520021 10 6 -0.001529653 0.000224526 0.001620631 11 1 -0.000044418 -0.000044487 -0.000057178 12 1 -0.000202855 0.000071884 0.000265733 13 1 -0.000186854 0.000073243 0.000301817 14 16 0.002675379 0.000014198 0.004031975 15 8 0.002486019 0.000297438 0.000951207 16 8 -0.001200219 0.003948878 -0.000780350 17 1 -0.000162601 -0.000147793 0.000035369 18 1 -0.000041952 -0.000093850 -0.000080327 19 1 0.000028959 -0.000139413 -0.000303794 ------------------------------------------------------------------- Cartesian Forces: Max 0.004031975 RMS 0.001150756 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 = 0.005781237 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 = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 6.10449 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.372273 1.886336 0.278402 2 6 0 -0.752573 0.900880 0.226327 3 6 0 -0.514109 -0.387367 0.749712 4 6 0 0.829300 -0.665967 1.315083 5 1 0 -2.126446 2.171134 -0.856871 6 1 0 0.641015 2.180205 1.311065 7 6 0 -1.941245 1.174819 -0.458507 8 6 0 -1.470075 -1.397088 0.571086 9 6 0 -2.629838 -1.129287 -0.158415 10 6 0 -2.869076 0.152748 -0.668445 11 1 0 -1.290722 -2.395459 0.965006 12 1 0 -3.349969 -1.926504 -0.340003 13 1 0 -3.774051 0.349009 -1.240487 14 16 0 1.999340 -0.287134 -0.072456 15 8 0 1.549856 1.315845 -0.326958 16 8 0 1.670711 -1.233308 -1.130387 17 1 0 1.074023 -0.036518 2.185857 18 1 0 0.958400 -1.711644 1.638549 19 1 0 0.196167 2.797817 -0.325476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496367 0.000000 3 C 2.485465 1.410807 0.000000 4 C 2.792460 2.478451 1.483917 0.000000 5 H 2.759267 2.162034 3.424422 4.637128 0.000000 6 H 1.106786 2.180692 2.870863 2.852396 3.515519 7 C 2.530150 1.398922 2.436583 3.769619 1.088870 8 C 3.776346 2.431939 1.401897 2.524915 3.898986 9 C 4.277554 2.791725 2.418977 3.788337 3.410869 10 C 3.795813 2.416589 2.801564 4.275823 2.158908 11 H 4.644432 3.420687 2.163772 2.758294 4.987127 12 H 5.364258 3.880888 3.405660 4.668463 4.307528 13 H 4.675725 3.403739 3.889777 5.362085 2.486343 14 S 2.737594 3.012253 2.646400 1.854122 4.866262 15 O 1.441743 2.404059 2.884459 2.672654 3.811499 16 O 3.660984 3.502532 3.003968 2.647672 5.107195 17 H 2.797893 2.838119 2.169739 1.101972 4.937096 18 H 3.890888 3.427401 2.170720 1.102152 5.551519 19 H 1.107465 2.191566 3.435974 3.884596 2.463665 6 7 8 9 10 6 H 0.000000 7 C 3.287895 0.000000 8 C 4.219159 2.810119 0.000000 9 C 4.879610 2.423452 1.396044 0.000000 10 C 4.511073 1.396271 2.428092 1.400350 0.000000 11 H 4.978761 3.898262 1.088156 2.158355 3.413608 12 H 5.959785 3.408335 2.155078 1.089549 2.159264 13 H 5.418165 2.156996 3.411591 2.159968 1.088453 14 S 3.137983 4.220728 3.699052 4.705943 4.924446 15 O 2.063063 3.496424 4.157701 4.845299 4.582180 16 O 4.321230 4.392803 3.575804 4.410246 4.769088 17 H 2.422110 4.189491 3.306217 4.517559 4.871436 18 H 3.918478 4.597527 2.671314 4.055080 4.842288 19 H 1.804882 2.687071 4.601892 4.841112 4.063217 11 12 13 14 15 11 H 0.000000 12 H 2.482633 0.000000 13 H 4.308506 2.483682 0.000000 14 S 4.043001 5.601269 5.924611 0.000000 15 O 4.848900 5.875482 5.487558 1.684147 0.000000 16 O 3.809376 5.129566 5.671091 1.456866 2.675497 17 H 3.556275 5.433573 5.949141 2.453364 2.893016 18 H 2.445366 4.745827 5.910265 2.457706 3.657694 19 H 5.553943 5.907156 4.753581 3.582230 2.007166 16 17 18 19 16 O 0.000000 17 H 3.575725 0.000000 18 H 2.898827 1.766058 0.000000 19 H 4.367164 3.887271 4.977311 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8331295 0.8510401 0.7032004 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3485502745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= -0.000540 -0.000146 -0.000082 Rot= 1.000000 0.000128 -0.000075 0.000034 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.727333485813E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=5.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.93D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.87D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.69D-08 Max=1.46D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.53D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.98D-09 Max=5.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000164451 -0.000403677 -0.001961955 2 6 0.000471601 -0.000904442 -0.001907208 3 6 0.000047638 -0.000784734 -0.001345178 4 6 -0.000332098 -0.000738635 -0.000297356 5 1 0.000005956 -0.000060763 -0.000088988 6 1 -0.000156152 0.000091531 -0.000205063 7 6 -0.000156677 -0.000578991 -0.000652156 8 6 -0.000554104 -0.000360482 -0.000325900 9 6 -0.001520193 0.000161511 0.001448813 10 6 -0.001401585 0.000198272 0.001466745 11 1 -0.000045714 -0.000034178 -0.000039240 12 1 -0.000181601 0.000067647 0.000249983 13 1 -0.000164889 0.000063784 0.000273744 14 16 0.002315838 -0.000130713 0.003295814 15 8 0.002316826 0.000269712 0.001272818 16 8 -0.000665358 0.003466199 -0.000860420 17 1 -0.000138715 -0.000109593 0.000016336 18 1 -0.000039769 -0.000073132 -0.000059968 19 1 0.000034545 -0.000139316 -0.000280820 ------------------------------------------------------------------- Cartesian Forces: Max 0.003466199 RMS 0.001015219 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 = 0.006844555 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 = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 6.37008 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.372871 1.883978 0.266894 2 6 0 -0.749890 0.895628 0.215164 3 6 0 -0.513933 -0.391725 0.741932 4 6 0 0.827255 -0.670194 1.313088 5 1 0 -2.126015 2.167177 -0.863482 6 1 0 0.629993 2.187921 1.299833 7 6 0 -1.942143 1.171637 -0.462483 8 6 0 -1.473385 -1.399135 0.569607 9 6 0 -2.638913 -1.128247 -0.149748 10 6 0 -2.877425 0.153700 -0.659898 11 1 0 -1.294057 -2.397747 0.962920 12 1 0 -3.364075 -1.922791 -0.322692 13 1 0 -3.787478 0.353289 -1.222653 14 16 0 2.004380 -0.287423 -0.065440 15 8 0 1.560338 1.316927 -0.320605 16 8 0 1.668589 -1.218592 -1.134749 17 1 0 1.064971 -0.042962 2.187516 18 1 0 0.955488 -1.716685 1.634666 19 1 0 0.197782 2.789640 -0.346315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496697 0.000000 3 C 2.488153 1.410829 0.000000 4 C 2.797281 2.478835 1.484100 0.000000 5 H 2.757241 2.161951 3.424053 4.637880 0.000000 6 H 1.107003 2.179588 2.876524 2.864944 3.503704 7 C 2.529567 1.398876 2.436082 3.770220 1.088903 8 C 3.778773 2.432080 1.401827 2.525286 3.898493 9 C 4.279945 2.792425 2.419317 3.789990 3.410616 10 C 3.797002 2.417147 2.801555 4.277398 2.158739 11 H 4.647179 3.420757 2.163690 2.758084 4.986625 12 H 5.366923 3.881590 3.406009 4.670335 4.307329 13 H 4.676565 3.404173 3.889825 5.364072 2.485891 14 S 2.736284 3.010706 2.646626 1.852694 4.870533 15 O 1.441104 2.408671 2.889823 2.674885 3.821889 16 O 3.642723 3.484427 2.994836 2.645844 5.092743 17 H 2.807293 2.839867 2.168937 1.102067 4.937175 18 H 3.895512 3.427459 2.170643 1.102270 5.551647 19 H 1.107657 2.191033 3.436845 3.888484 2.460682 6 7 8 9 10 6 H 0.000000 7 C 3.279401 0.000000 8 C 4.221895 2.809593 0.000000 9 C 4.876884 2.423377 1.396176 0.000000 10 C 4.503397 1.396396 2.427820 1.400190 0.000000 11 H 4.984359 3.897729 1.088154 2.158309 3.413280 12 H 5.956771 3.408360 2.155254 1.089527 2.159248 13 H 5.407667 2.157038 3.411482 2.159925 1.088451 14 S 3.143284 4.226291 3.705946 4.719561 4.937610 15 O 2.061551 3.508363 4.168087 4.862281 4.600213 16 O 4.313954 4.382068 3.579026 4.419611 4.772307 17 H 2.440088 4.188136 3.301528 4.512140 4.867128 18 H 3.932430 4.597467 2.671070 4.055874 4.842994 19 H 1.805180 2.685277 4.601908 4.841004 4.062440 11 12 13 14 15 11 H 0.000000 12 H 2.482610 0.000000 13 H 4.308373 2.483896 0.000000 14 S 4.048540 5.617910 5.940982 0.000000 15 O 4.857346 5.894542 5.508305 1.684108 0.000000 16 O 3.816791 5.146168 5.678662 1.457139 2.665221 17 H 3.551009 5.426910 5.944117 2.453174 2.895748 18 H 2.444493 4.746826 5.911412 2.456283 3.659471 19 H 5.554158 5.907148 4.752481 3.579246 2.006516 16 17 18 19 16 O 0.000000 17 H 3.575459 0.000000 18 H 2.902804 1.766062 0.000000 19 H 4.341754 3.898199 4.980499 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8413573 0.8483725 0.7013661 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3143151213 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= -0.000556 -0.000124 -0.000089 Rot= 1.000000 0.000151 -0.000076 0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.732384371537E-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=7.48D-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 0.000105122 -0.000345806 -0.001764094 2 6 0.000371301 -0.000791313 -0.001729564 3 6 -0.000006379 -0.000664345 -0.001186604 4 6 -0.000320103 -0.000627234 -0.000334918 5 1 0.000001864 -0.000058926 -0.000089134 6 1 -0.000157470 0.000087963 -0.000199911 7 6 -0.000183657 -0.000537001 -0.000640774 8 6 -0.000559995 -0.000272292 -0.000193467 9 6 -0.001395348 0.000163723 0.001380721 10 6 -0.001264695 0.000174367 0.001309561 11 1 -0.000047403 -0.000024289 -0.000020561 12 1 -0.000162105 0.000064967 0.000235772 13 1 -0.000143575 0.000054992 0.000243997 14 16 0.002003136 -0.000213831 0.002674379 15 8 0.002116429 0.000260014 0.001508917 16 8 -0.000240161 0.003014015 -0.000888525 17 1 -0.000117620 -0.000086107 0.000002391 18 1 -0.000037995 -0.000060253 -0.000050318 19 1 0.000038654 -0.000138643 -0.000257865 ------------------------------------------------------------------- Cartesian Forces: Max 0.003014015 RMS 0.000900065 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 = 0.008197440 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 = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 6.63570 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.373113 1.881739 0.255397 2 6 0 -0.747539 0.890519 0.203937 3 6 0 -0.514029 -0.395807 0.734299 4 6 0 0.825105 -0.674285 1.310630 5 1 0 -2.125802 2.163022 -0.870743 6 1 0 0.617770 2.196405 1.288396 7 6 0 -1.943262 1.168400 -0.466782 8 6 0 -1.477095 -1.400850 0.568819 9 6 0 -2.648155 -1.127068 -0.140588 10 6 0 -2.885775 0.154601 -0.651475 11 1 0 -1.297931 -2.399520 0.962056 12 1 0 -3.378299 -1.918913 -0.304591 13 1 0 -3.800653 0.357339 -1.205201 14 16 0 2.009234 -0.287897 -0.059116 15 8 0 1.570968 1.318070 -0.312586 16 8 0 1.668159 -1.204439 -1.139615 17 1 0 1.056438 -0.048814 2.188192 18 1 0 0.952403 -1.721409 1.630819 19 1 0 0.199644 2.781038 -0.367883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497006 0.000000 3 C 2.490700 1.410831 0.000000 4 C 2.801977 2.479231 1.484246 0.000000 5 H 2.755338 2.161900 3.423679 4.638594 0.000000 6 H 1.107231 2.178407 2.882284 2.878254 3.491444 7 C 2.529029 1.398870 2.435580 3.770748 1.088935 8 C 3.781123 2.432234 1.401782 2.525531 3.897992 9 C 4.282264 2.793152 2.419641 3.791383 3.410377 10 C 3.798128 2.417719 2.801518 4.278732 2.158563 11 H 4.649831 3.420823 2.163617 2.757757 4.986112 12 H 5.369509 3.882319 3.406345 4.671899 4.307142 13 H 4.677335 3.404623 3.889831 5.365752 2.485453 14 S 2.735531 3.009594 2.647264 1.851394 4.874860 15 O 1.440550 2.413518 2.894919 2.675933 3.832961 16 O 3.625975 3.468367 2.987872 2.644902 5.079983 17 H 2.815966 2.841469 2.168081 1.102199 4.937201 18 H 3.900005 3.427530 2.170574 1.102358 5.551753 19 H 1.107839 2.190479 3.437511 3.892026 2.458152 6 7 8 9 10 6 H 0.000000 7 C 3.270525 0.000000 8 C 4.224512 2.809061 0.000000 9 C 4.873781 2.423314 1.396279 0.000000 10 C 4.495208 1.396507 2.427535 1.400052 0.000000 11 H 4.989883 3.897189 1.088153 2.158255 3.412956 12 H 5.953320 3.408392 2.155413 1.089506 2.159251 13 H 5.396541 2.157077 3.411348 2.159888 1.088446 14 S 3.150193 4.231928 3.713147 4.733088 4.950536 15 O 2.059904 3.520794 4.178527 4.879476 4.618557 16 O 4.308631 4.373263 3.584682 4.431095 4.777404 17 H 2.458266 4.186728 3.296841 4.506646 4.862729 18 H 3.946961 4.597369 2.670780 4.056494 4.843542 19 H 1.805515 2.683734 4.601853 4.840962 4.061823 11 12 13 14 15 11 H 0.000000 12 H 2.482601 0.000000 13 H 4.308235 2.484110 0.000000 14 S 4.054514 5.634357 5.956897 0.000000 15 O 4.865775 5.913828 5.529383 1.683881 0.000000 16 O 3.826608 5.164733 5.687825 1.457347 2.656403 17 H 3.545741 5.420159 5.938973 2.452626 2.896032 18 H 2.443580 4.747610 5.912338 2.455143 3.660311 19 H 5.554246 5.907217 4.751609 3.576076 2.005957 16 17 18 19 16 O 0.000000 17 H 3.575468 0.000000 18 H 2.907725 1.766087 0.000000 19 H 4.316959 3.908411 4.983321 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8493463 0.8455163 0.6994004 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2652129342 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= -0.000569 -0.000109 -0.000098 Rot= 1.000000 0.000171 -0.000076 0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.736932239884E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=5.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.36D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.81D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.46D-08 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.46D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.89D-09 Max=6.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058211 -0.000291700 -0.001587221 2 6 0.000292508 -0.000693872 -0.001561782 3 6 -0.000044296 -0.000565744 -0.001049814 4 6 -0.000300414 -0.000559621 -0.000372362 5 1 -0.000001135 -0.000056365 -0.000087034 6 1 -0.000155622 0.000083463 -0.000196584 7 6 -0.000197535 -0.000495016 -0.000619940 8 6 -0.000560291 -0.000194629 -0.000075640 9 6 -0.001277618 0.000168861 0.001311439 10 6 -0.001128685 0.000154090 0.001155996 11 1 -0.000049029 -0.000015408 -0.000003439 12 1 -0.000144430 0.000063367 0.000222043 13 1 -0.000123934 0.000047374 0.000214249 14 16 0.001739876 -0.000244305 0.002157227 15 8 0.001900102 0.000257123 0.001661375 16 8 0.000085810 0.002605922 -0.000878685 17 1 -0.000099207 -0.000072912 -0.000007186 18 1 -0.000036046 -0.000052816 -0.000047676 19 1 0.000041737 -0.000137810 -0.000234965 ------------------------------------------------------------------- Cartesian Forces: Max 0.002605922 RMS 0.000802262 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 = 0.009810953 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 = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 6.90133 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.373015 1.879632 0.243947 2 6 0 -0.745485 0.885546 0.192739 3 6 0 -0.514356 -0.399644 0.726836 4 6 0 0.822902 -0.678412 1.307665 5 1 0 -2.125751 2.158717 -0.878535 6 1 0 0.604526 2.205599 1.276722 7 6 0 -1.944545 1.165131 -0.471354 8 6 0 -1.481203 -1.402216 0.568763 9 6 0 -2.657515 -1.125720 -0.130982 10 6 0 -2.894019 0.155461 -0.643293 11 1 0 -1.302393 -2.400747 0.962513 12 1 0 -3.392591 -1.914820 -0.285780 13 1 0 -3.813399 0.361157 -1.188392 14 16 0 2.013916 -0.288465 -0.053460 15 8 0 1.581552 1.319293 -0.303101 16 8 0 1.669290 -1.190926 -1.144842 17 1 0 1.048463 -0.054545 2.188068 18 1 0 0.949178 -1.726113 1.626604 19 1 0 0.201709 2.772049 -0.390035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497288 0.000000 3 C 2.493132 1.410814 0.000000 4 C 2.806685 2.479690 1.484362 0.000000 5 H 2.753486 2.161880 3.423306 4.639324 0.000000 6 H 1.107463 2.177174 2.888176 2.892432 3.478756 7 C 2.528489 1.398904 2.435082 3.771249 1.088966 8 C 3.783406 2.432392 1.401760 2.525623 3.897481 9 C 4.284486 2.793894 2.419952 3.792504 3.410152 10 C 3.799141 2.418299 2.801463 4.279846 2.158381 11 H 4.652416 3.420880 2.163553 2.757254 4.985588 12 H 5.371990 3.883066 3.406668 4.673131 4.306965 13 H 4.677973 3.405085 3.889808 5.367149 2.485033 14 S 2.735260 3.008855 2.648278 1.850198 4.879169 15 O 1.440071 2.418491 2.899714 2.675993 3.844458 16 O 3.610733 3.454273 2.982887 2.644586 5.068862 17 H 2.824337 2.843125 2.167186 1.102359 4.937430 18 H 3.904498 3.427626 2.170492 1.102428 5.551830 19 H 1.108011 2.189908 3.437992 3.895349 2.455988 6 7 8 9 10 6 H 0.000000 7 C 3.261305 0.000000 8 C 4.227032 2.808522 0.000000 9 C 4.870341 2.423257 1.396353 0.000000 10 C 4.486573 1.396601 2.427238 1.399936 0.000000 11 H 4.995347 3.896642 1.088153 2.158189 3.412636 12 H 5.949472 3.408426 2.155553 1.089486 2.159272 13 H 5.384869 2.157112 3.411190 2.159858 1.088441 14 S 3.158499 4.237569 3.720680 4.746501 4.963144 15 O 2.058144 3.533474 4.188941 4.896672 4.636914 16 O 4.305122 4.366280 3.592588 4.444480 4.784151 17 H 2.477072 4.185479 3.292048 4.501075 4.858382 18 H 3.962268 4.597212 2.670335 4.056823 4.843854 19 H 1.805880 2.682388 4.601736 4.840957 4.061306 11 12 13 14 15 11 H 0.000000 12 H 2.482597 0.000000 13 H 4.308092 2.484323 0.000000 14 S 4.061015 5.650604 5.972242 0.000000 15 O 4.874178 5.933118 5.550429 1.683491 0.000000 16 O 3.838686 5.185041 5.698310 1.457504 2.649042 17 H 3.540222 5.413272 5.933885 2.451787 2.894397 18 H 2.442482 4.748029 5.912955 2.454204 3.660349 19 H 5.554235 5.907335 4.750881 3.572691 2.005500 16 17 18 19 16 O 0.000000 17 H 3.575622 0.000000 18 H 2.913057 1.766137 0.000000 19 H 4.292867 3.918321 4.985881 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8570564 0.8425182 0.6973296 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2029511036 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= -0.000578 -0.000101 -0.000110 Rot= 1.000000 0.000186 -0.000076 0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.741042480267E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.63D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.53D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=5.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.82D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.37D-08 Max=1.40D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.43D-08 Max=2.79D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.84D-09 Max=6.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024439 -0.000245779 -0.001429151 2 6 0.000231572 -0.000611856 -0.001402599 3 6 -0.000071333 -0.000486806 -0.000927886 4 6 -0.000276466 -0.000519723 -0.000402833 5 1 -0.000002740 -0.000053540 -0.000083716 6 1 -0.000150650 0.000077791 -0.000194082 7 6 -0.000199465 -0.000455159 -0.000593058 8 6 -0.000555580 -0.000129048 0.000023886 9 6 -0.001168123 0.000175594 0.001239290 10 6 -0.000998802 0.000138070 0.001011115 11 1 -0.000050305 -0.000007780 0.000011034 12 1 -0.000128484 0.000062496 0.000208300 13 1 -0.000106367 0.000041092 0.000185800 14 16 0.001520577 -0.000237224 0.001735170 15 8 0.001678531 0.000254524 0.001737108 16 8 0.000326311 0.002249296 -0.000843904 17 1 -0.000083383 -0.000066333 -0.000013270 18 1 -0.000033701 -0.000048850 -0.000048930 19 1 0.000043969 -0.000136762 -0.000212272 ------------------------------------------------------------------- Cartesian Forces: Max 0.002249296 RMS 0.000718623 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 = 0.011646277 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 7.16699 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.372615 1.877641 0.232567 2 6 0 -0.743691 0.880689 0.181658 3 6 0 -0.514882 -0.403281 0.719573 4 6 0 0.820686 -0.682703 1.304194 5 1 0 -2.125770 2.154292 -0.886776 6 1 0 0.590480 2.215399 1.264771 7 6 0 -1.945925 1.161841 -0.476156 8 6 0 -1.485701 -1.403237 0.569441 9 6 0 -2.666954 -1.124175 -0.120990 10 6 0 -2.902079 0.156302 -0.635430 11 1 0 -1.307469 -2.401438 0.964294 12 1 0 -3.406919 -1.910466 -0.266364 13 1 0 -3.825600 0.364770 -1.172404 14 16 0 2.018447 -0.289045 -0.048417 15 8 0 1.591923 1.320590 -0.292400 16 8 0 1.671824 -1.178054 -1.150315 17 1 0 1.041054 -0.060522 2.187323 18 1 0 0.945860 -1.731022 1.621740 19 1 0 0.203944 2.762697 -0.412622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497545 0.000000 3 C 2.495482 1.410774 0.000000 4 C 2.811496 2.480233 1.484453 0.000000 5 H 2.751617 2.161888 3.422936 4.640096 0.000000 6 H 1.107696 2.175913 2.894227 2.907498 3.465675 7 C 2.527902 1.398976 2.434596 3.771753 1.088996 8 C 3.785628 2.432545 1.401764 2.525559 3.896957 9 C 4.286593 2.794641 2.420258 3.793373 3.409935 10 C 3.800006 2.418886 2.801406 4.280776 2.158193 11 H 4.654957 3.420925 2.163496 2.756560 4.985053 12 H 5.374343 3.883820 3.406987 4.674045 4.306799 13 H 4.678432 3.405557 3.889772 5.368305 2.484631 14 S 2.735369 3.008425 2.649644 1.849095 4.883368 15 O 1.439655 2.423496 2.904212 2.675275 3.856110 16 O 3.596885 3.441989 2.979671 2.644697 5.059220 17 H 2.832729 2.844975 2.166266 1.102537 4.938042 18 H 3.909074 3.427747 2.170385 1.102487 5.551867 19 H 1.108171 2.189323 3.438312 3.898539 2.454088 6 7 8 9 10 6 H 0.000000 7 C 3.251794 0.000000 8 C 4.229485 2.807972 0.000000 9 C 4.866618 2.423199 1.396399 0.000000 10 C 4.477568 1.396677 2.426933 1.399841 0.000000 11 H 5.000769 3.896085 1.088155 2.158110 3.412320 12 H 5.945279 3.408458 2.155674 1.089466 2.159306 13 H 5.372747 2.157141 3.411012 2.159836 1.088435 14 S 3.167932 4.243145 3.728568 4.759799 4.975389 15 O 2.056296 3.546172 4.199258 4.913683 4.655028 16 O 4.303193 4.360930 3.602531 4.459530 4.792307 17 H 2.496785 4.184535 3.287083 4.495440 4.854198 18 H 3.978437 4.596982 2.669693 4.056820 4.843907 19 H 1.806264 2.681178 4.601560 4.840959 4.060828 11 12 13 14 15 11 H 0.000000 12 H 2.482592 0.000000 13 H 4.307943 2.484533 0.000000 14 S 4.068108 5.666666 5.986961 0.000000 15 O 4.882544 5.952211 5.571135 1.682967 0.000000 16 O 3.852846 5.206864 5.709857 1.457622 2.643033 17 H 3.534296 5.406231 5.928992 2.450725 2.891358 18 H 2.441144 4.748033 5.913240 2.453398 3.659735 19 H 5.554148 5.907468 4.750215 3.569061 2.005146 16 17 18 19 16 O 0.000000 17 H 3.575832 0.000000 18 H 2.918405 1.766215 0.000000 19 H 4.269471 3.928235 4.988244 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8644769 0.8394180 0.6951814 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1295126982 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= -0.000581 -0.000099 -0.000124 Rot= 1.000000 0.000198 -0.000075 0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.744767011696E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-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 0.000002537 -0.000209096 -0.001287547 2 6 0.000185051 -0.000543432 -0.001252495 3 6 -0.000090465 -0.000424611 -0.000817650 4 6 -0.000250793 -0.000495756 -0.000422855 5 1 -0.000003111 -0.000050669 -0.000079682 6 1 -0.000142999 0.000071034 -0.000191582 7 6 -0.000191917 -0.000418063 -0.000562057 8 6 -0.000545540 -0.000075578 0.000103982 9 6 -0.001066433 0.000182805 0.001164002 10 6 -0.000877794 0.000125936 0.000878111 11 1 -0.000051016 -0.000001430 0.000022471 12 1 -0.000114067 0.000062045 0.000194394 13 1 -0.000090896 0.000036055 0.000159531 14 16 0.001336980 -0.000207823 0.001397363 15 8 0.001459958 0.000248746 0.001746999 16 8 0.000496057 0.001945581 -0.000794384 17 1 -0.000069995 -0.000063645 -0.000016750 18 1 -0.000031004 -0.000046805 -0.000051814 19 1 0.000045449 -0.000135295 -0.000190037 ------------------------------------------------------------------- Cartesian Forces: Max 0.001945581 RMS 0.000646116 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 = 0.013656049 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 7.43268 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.371961 1.875731 0.221266 2 6 0 -0.742114 0.875918 0.170766 3 6 0 -0.515584 -0.406768 0.712540 4 6 0 0.818487 -0.687249 1.300245 5 1 0 -2.125765 2.149766 -0.895400 6 1 0 0.575857 2.225685 1.252509 7 6 0 -1.947337 1.158536 -0.481148 8 6 0 -1.490569 -1.403933 0.570825 9 6 0 -2.676442 -1.122415 -0.110675 10 6 0 -2.909905 0.157146 -0.627931 11 1 0 -1.313158 -2.401626 0.967339 12 1 0 -3.421256 -1.905812 -0.246453 13 1 0 -3.837189 0.368224 -1.157334 14 16 0 2.022851 -0.289579 -0.043909 15 8 0 1.601942 1.321942 -0.280748 16 8 0 1.675595 -1.165763 -1.155950 17 1 0 1.034184 -0.067003 2.186122 18 1 0 0.942497 -1.736288 1.616058 19 1 0 0.206327 2.752994 -0.435510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497778 0.000000 3 C 2.497777 1.410715 0.000000 4 C 2.816461 2.480864 1.484524 0.000000 5 H 2.749668 2.161918 3.422575 4.640919 0.000000 6 H 1.107927 2.174646 2.900451 2.923411 3.452251 7 C 2.527232 1.399082 2.434130 3.772276 1.089026 8 C 3.787798 2.432684 1.401791 2.525358 3.896417 9 C 4.288570 2.795384 2.420567 3.794021 3.409723 10 C 3.800699 2.419477 2.801363 4.281562 2.157996 11 H 4.657471 3.420952 2.163447 2.755689 4.984505 12 H 5.376553 3.884572 3.407306 4.674676 4.306639 13 H 4.678682 3.406039 3.889744 5.369268 2.484246 14 S 2.735749 3.008238 2.651339 1.848076 4.887377 15 O 1.439290 2.428456 2.908432 2.673984 3.867673 16 O 3.584254 3.431319 2.978018 2.645090 5.050837 17 H 2.841375 2.847102 2.165332 1.102728 4.939142 18 H 3.913776 3.427886 2.170246 1.102542 5.551853 19 H 1.108323 2.188727 3.438498 3.901648 2.452353 6 7 8 9 10 6 H 0.000000 7 C 3.242049 0.000000 8 C 4.231895 2.807407 0.000000 9 C 4.862663 2.423135 1.396420 0.000000 10 C 4.468271 1.396733 2.426623 1.399763 0.000000 11 H 5.006166 3.895517 1.088158 2.158017 3.412008 12 H 5.940797 3.408482 2.155778 1.089446 2.159352 13 H 5.360269 2.157165 3.410821 2.159823 1.088429 14 S 3.178213 4.248601 3.736817 4.772989 4.987256 15 O 2.054380 3.558686 4.209418 4.930353 4.672692 16 O 4.302559 4.356990 3.614287 4.476014 4.801635 17 H 2.517561 4.183987 3.281912 4.489757 4.850255 18 H 3.995475 4.596675 2.668855 4.056497 4.843716 19 H 1.806658 2.680046 4.601327 4.840937 4.060339 11 12 13 14 15 11 H 0.000000 12 H 2.482580 0.000000 13 H 4.307788 2.484742 0.000000 14 S 4.075821 5.682564 6.001041 0.000000 15 O 4.890857 5.970937 5.591255 1.682336 0.000000 16 O 3.868895 5.229985 5.722229 1.457711 2.638196 17 H 3.527876 5.399035 5.924390 2.449498 2.887381 18 H 2.439567 4.747634 5.913212 2.452676 3.658621 19 H 5.554001 5.907586 4.749546 3.565159 2.004895 16 17 18 19 16 O 0.000000 17 H 3.576049 0.000000 18 H 2.923518 1.766322 0.000000 19 H 4.246698 3.938361 4.990444 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8716189 0.8362485 0.6929822 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0469761803 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= -0.000580 -0.000102 -0.000139 Rot= 1.000000 0.000207 -0.000074 0.000034 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.748146226129E-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 -0.000009626 -0.000180829 -0.001160213 2 6 0.000149757 -0.000486082 -0.001112219 3 6 -0.000103502 -0.000375545 -0.000717633 4 6 -0.000225170 -0.000479525 -0.000431508 5 1 -0.000002619 -0.000047846 -0.000075163 6 1 -0.000133317 0.000063463 -0.000188556 7 6 -0.000178104 -0.000383680 -0.000528079 8 6 -0.000529947 -0.000033262 0.000165085 9 6 -0.000971411 0.000189297 0.001086082 10 6 -0.000766878 0.000116924 0.000758564 11 1 -0.000051006 0.000003727 0.000030900 12 1 -0.000100920 0.000061743 0.000180335 13 1 -0.000077378 0.000032043 0.000135930 14 16 0.001180999 -0.000168593 0.001131312 15 8 0.001250829 0.000238603 0.001704250 16 8 0.000608938 0.001691335 -0.000737230 17 1 -0.000058805 -0.000062974 -0.000018430 18 1 -0.000028118 -0.000045553 -0.000054891 19 1 0.000046277 -0.000133248 -0.000168535 ------------------------------------------------------------------- Cartesian Forces: Max 0.001704250 RMS 0.000582165 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 = 0.015804116 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 7.69838 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.371106 1.873865 0.210040 2 6 0 -0.740715 0.871201 0.160114 3 6 0 -0.516439 -0.410154 0.705758 4 6 0 0.816323 -0.692109 1.295868 5 1 0 -2.125656 2.145153 -0.904352 6 1 0 0.560862 2.236336 1.239900 7 6 0 -1.948728 1.155219 -0.486295 8 6 0 -1.495783 -1.404330 0.572867 9 6 0 -2.685956 -1.120426 -0.100094 10 6 0 -2.917468 0.158017 -0.620814 11 1 0 -1.319436 -2.401354 0.971547 12 1 0 -3.435580 -1.900826 -0.226153 13 1 0 -3.848146 0.371566 -1.143214 14 16 0 2.027148 -0.290027 -0.039847 15 8 0 1.611511 1.323320 -0.268399 16 8 0 1.680441 -1.153958 -1.161691 17 1 0 1.027810 -0.074159 2.184606 18 1 0 0.939130 -1.742008 1.609476 19 1 0 0.208843 2.742945 -0.458590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497990 0.000000 3 C 2.500043 1.410637 0.000000 4 C 2.821606 2.481580 1.484581 0.000000 5 H 2.747596 2.161967 3.422225 4.641794 0.000000 6 H 1.108153 2.173393 2.906853 2.940099 3.438533 7 C 2.526453 1.399216 2.433687 3.772828 1.089056 8 C 3.789918 2.432804 1.401842 2.525039 3.895862 9 C 4.290407 2.796113 2.420886 3.794486 3.409512 10 C 3.801207 2.420069 2.801348 4.282239 2.157793 11 H 4.659970 3.420959 2.163407 2.754663 4.983945 12 H 5.378608 3.885310 3.407631 4.675064 4.306484 13 H 4.678706 3.406527 3.889737 5.370083 2.483876 14 S 2.736302 3.008239 2.653336 1.847133 4.891140 15 O 1.438961 2.433311 2.912402 2.672304 3.878951 16 O 3.572634 3.422051 2.977732 2.645675 5.043483 17 H 2.850433 2.849553 2.164391 1.102925 4.940784 18 H 3.918624 3.428031 2.170075 1.102598 5.551780 19 H 1.108466 2.188123 3.438571 3.904709 2.450702 6 7 8 9 10 6 H 0.000000 7 C 3.232121 0.000000 8 C 4.234285 2.806826 0.000000 9 C 4.858525 2.423059 1.396421 0.000000 10 C 4.458750 1.396769 2.426312 1.399701 0.000000 11 H 5.011557 3.894936 1.088164 2.157908 3.411700 12 H 5.936074 3.408492 2.155866 1.089427 2.159405 13 H 5.347519 2.157184 3.410624 2.159821 1.088424 14 S 3.189084 4.253898 3.745415 4.786078 4.998749 15 O 2.052419 3.570860 4.219369 4.946559 4.689753 16 O 4.302927 4.354231 3.627640 4.493721 4.811922 17 H 2.539468 4.183881 3.276519 4.484037 4.846597 18 H 4.013340 4.596293 2.667843 4.055890 4.843309 19 H 1.807052 2.678947 4.601037 4.840870 4.059802 11 12 13 14 15 11 H 0.000000 12 H 2.482555 0.000000 13 H 4.307629 2.484950 0.000000 14 S 4.084146 5.698315 6.014500 0.000000 15 O 4.899093 5.989160 5.610615 1.681630 0.000000 16 O 3.886639 5.254210 5.735228 1.457777 2.634317 17 H 3.520925 5.391691 5.920136 2.448156 2.882861 18 H 2.437788 4.746878 5.912911 2.452000 3.657151 19 H 5.553805 5.907661 4.748822 3.560969 2.004741 16 17 18 19 16 O 0.000000 17 H 3.576254 0.000000 18 H 2.928261 1.766454 0.000000 19 H 4.224429 3.948831 4.992497 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8785069 0.8330363 0.6907550 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9573298620 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= -0.000576 -0.000109 -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) = -0.751211531666E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.49D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=5.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.92D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.92D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.74D-06 Max=7.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.16D-08 Max=1.36D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.35D-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 -0.000014366 -0.000159286 -0.001045271 2 6 0.000122830 -0.000437086 -0.000982374 3 6 -0.000111715 -0.000336153 -0.000627064 4 6 -0.000200686 -0.000465636 -0.000429554 5 1 -0.000001673 -0.000045098 -0.000070262 6 1 -0.000122297 0.000055411 -0.000184797 7 6 -0.000161052 -0.000351640 -0.000491762 8 6 -0.000508745 -0.000000613 0.000208634 9 6 -0.000881931 0.000194073 0.001006258 10 6 -0.000666458 0.000110002 0.000652867 11 1 -0.000050190 0.000007820 0.000036568 12 1 -0.000088795 0.000061351 0.000166195 13 1 -0.000065612 0.000028799 0.000115170 14 16 0.001045932 -0.000128312 0.000923840 15 8 0.001055906 0.000224409 0.001622677 16 8 0.000677029 0.001479977 -0.000676796 17 1 -0.000049522 -0.000063100 -0.000018966 18 1 -0.000025224 -0.000044340 -0.000057360 19 1 0.000046571 -0.000130578 -0.000148004 ------------------------------------------------------------------- Cartesian Forces: Max 0.001622677 RMS 0.000524781 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 = 0.018080439 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 7.96411 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.370099 1.872005 0.198873 2 6 0 -0.739462 0.866513 0.149732 3 6 0 -0.517428 -0.413478 0.699236 4 6 0 0.814202 -0.697311 1.291115 5 1 0 -2.125389 2.140463 -0.913577 6 1 0 0.545668 2.247253 1.226909 7 6 0 -1.950062 1.151892 -0.491559 8 6 0 -1.501305 -1.404457 0.575506 9 6 0 -2.695472 -1.118203 -0.089304 10 6 0 -2.924759 0.158932 -0.614071 11 1 0 -1.326260 -2.400672 0.976796 12 1 0 -3.449868 -1.895493 -0.205562 13 1 0 -3.858479 0.374840 -1.130023 14 16 0 2.031356 -0.290371 -0.036142 15 8 0 1.620565 1.324695 -0.255571 16 8 0 1.686218 -1.142529 -1.167500 17 1 0 1.021881 -0.082086 2.182887 18 1 0 0.935783 -1.748232 1.601979 19 1 0 0.211485 2.732549 -0.481791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498183 0.000000 3 C 2.502299 1.410543 0.000000 4 C 2.826943 2.482372 1.484628 0.000000 5 H 2.745374 2.162029 3.421888 4.642717 0.000000 6 H 1.108374 2.172168 2.913435 2.957481 3.424563 7 C 2.525551 1.399375 2.433273 3.773411 1.089087 8 C 3.791993 2.432899 1.401914 2.524624 3.895293 9 C 4.292099 2.796821 2.421220 3.794801 3.409299 10 C 3.801524 2.420659 2.801369 4.282839 2.157582 11 H 4.662463 3.420944 2.163374 2.753508 4.983374 12 H 5.380498 3.886029 3.407966 4.675252 4.306329 13 H 4.678498 3.407020 3.889763 5.370788 2.483521 14 S 2.736947 3.008382 2.655605 1.846260 4.894627 15 O 1.438657 2.438017 2.916148 2.670388 3.889810 16 O 3.561820 3.413982 2.978637 2.646397 5.036950 17 H 2.860000 2.852347 2.163449 1.103127 4.942987 18 H 3.923623 3.428171 2.169870 1.102657 5.551643 19 H 1.108602 2.187513 3.438550 3.907737 2.449079 6 7 8 9 10 6 H 0.000000 7 C 3.222052 0.000000 8 C 4.236675 2.806231 0.000000 9 C 4.854245 2.422968 1.396405 0.000000 10 C 4.449063 1.396786 2.426005 1.399652 0.000000 11 H 5.016959 3.894342 1.088171 2.157785 3.411396 12 H 5.931158 3.408485 2.155941 1.089409 2.159463 13 H 5.334564 2.157198 3.410424 2.159828 1.088419 14 S 3.200329 4.259016 3.754331 4.799066 5.009885 15 O 2.050431 3.582587 4.229071 4.962214 4.706112 16 O 4.304030 4.352448 3.642387 4.512461 4.822986 17 H 2.562517 4.184233 3.270903 4.478292 4.843245 18 H 4.031968 4.595837 2.666689 4.055045 4.842720 19 H 1.807442 2.677847 4.600690 4.840737 4.059191 11 12 13 14 15 11 H 0.000000 12 H 2.482517 0.000000 13 H 4.307468 2.485156 0.000000 14 S 4.093043 5.713926 6.027374 0.000000 15 O 4.907226 6.006780 5.629104 1.680874 0.000000 16 O 3.905887 5.279362 5.748694 1.457828 2.631182 17 H 3.513440 5.384206 5.916254 2.446735 2.878113 18 H 2.435852 4.745823 5.912378 2.451342 3.655448 19 H 5.553566 5.907672 4.748011 3.556484 2.004678 16 17 18 19 16 O 0.000000 17 H 3.576447 0.000000 18 H 2.932582 1.766609 0.000000 19 H 4.202531 3.959725 4.994407 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8851716 0.8298026 0.6885188 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8623478634 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= -0.000569 -0.000117 -0.000170 Rot= 1.000000 0.000216 -0.000072 0.000038 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.753987879196E-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 -0.000013802 -0.000142559 -0.000941214 2 6 0.000102044 -0.000394141 -0.000863151 3 6 -0.000115962 -0.000303326 -0.000545481 4 6 -0.000177902 -0.000450759 -0.000418629 5 1 -0.000000626 -0.000042408 -0.000065027 6 1 -0.000110577 0.000047193 -0.000180351 7 6 -0.000143389 -0.000321558 -0.000453598 8 6 -0.000482374 0.000023901 0.000236504 9 6 -0.000796977 0.000196250 0.000925411 10 6 -0.000576370 0.000104402 0.000560581 11 1 -0.000048550 0.000010986 0.000039824 12 1 -0.000077501 0.000060675 0.000152068 13 1 -0.000055404 0.000026091 0.000097214 14 16 0.000926718 -0.000092244 0.000762315 15 8 0.000878278 0.000207288 0.001515284 16 8 0.000710225 0.001303566 -0.000615443 17 1 -0.000041836 -0.000063266 -0.000018859 18 1 -0.000022454 -0.000042717 -0.000058847 19 1 0.000046461 -0.000127375 -0.000128601 ------------------------------------------------------------------- Cartesian Forces: Max 0.001515284 RMS 0.000472542 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 = 0.020514226 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 8.22985 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.368983 1.870120 0.187741 2 6 0 -0.738327 0.861836 0.139637 3 6 0 -0.518536 -0.416769 0.692975 4 6 0 0.812127 -0.702867 1.286039 5 1 0 -2.124943 2.135708 -0.923016 6 1 0 0.530409 2.258366 1.213500 7 6 0 -1.951321 1.148559 -0.496903 8 6 0 -1.507096 -1.404344 0.578674 9 6 0 -2.704966 -1.115747 -0.078354 10 6 0 -2.931781 0.159905 -0.607679 11 1 0 -1.333567 -2.399624 0.982952 12 1 0 -3.464091 -1.889812 -0.184772 13 1 0 -3.868221 0.378081 -1.117704 14 16 0 2.035487 -0.290607 -0.032714 15 8 0 1.629070 1.326040 -0.242442 16 8 0 1.692796 -1.131374 -1.173351 17 1 0 1.016343 -0.090828 2.181049 18 1 0 0.932472 -1.754971 1.593588 19 1 0 0.214256 2.721798 -0.505074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498362 0.000000 3 C 2.504559 1.410433 0.000000 4 C 2.832472 2.483232 1.484668 0.000000 5 H 2.742988 2.162102 3.421565 4.643685 0.000000 6 H 1.108591 2.170983 2.920201 2.975487 3.410372 7 C 2.524520 1.399553 2.432886 3.774030 1.089119 8 C 3.794024 2.432967 1.402006 2.524130 3.894711 9 C 4.293644 2.797504 2.421570 3.794995 3.409082 10 C 3.801654 2.421245 2.801429 4.283385 2.157365 11 H 4.664950 3.420908 2.163348 2.752245 4.982793 12 H 5.382223 3.886721 3.408313 4.675272 4.306174 13 H 4.678063 3.407515 3.889825 5.371414 2.483178 14 S 2.737623 3.008633 2.658115 1.845448 4.897838 15 O 1.438367 2.442547 2.919692 2.668354 3.900173 16 O 3.551623 3.406931 2.980574 2.647224 5.031066 17 H 2.870134 2.855486 2.162511 1.103330 4.945741 18 H 3.928767 3.428297 2.169634 1.102721 5.551438 19 H 1.108733 2.186899 3.438446 3.910737 2.447453 6 7 8 9 10 6 H 0.000000 7 C 3.211874 0.000000 8 C 4.239088 2.805621 0.000000 9 C 4.849864 2.422859 1.396376 0.000000 10 C 4.439255 1.396785 2.425703 1.399613 0.000000 11 H 5.022392 3.893737 1.088180 2.157648 3.411097 12 H 5.926093 3.408460 2.156006 1.089391 2.159524 13 H 5.321459 2.157205 3.410227 2.159845 1.088415 14 S 3.211787 4.263955 3.763522 4.811947 5.020687 15 O 2.048428 3.593807 4.238486 4.977260 4.721719 16 O 4.305640 4.351467 3.658335 4.532061 4.834677 17 H 2.586696 4.185037 3.265068 4.472528 4.840201 18 H 4.051295 4.595313 2.665424 4.054005 4.841981 19 H 1.807822 2.676728 4.600284 4.840527 4.058494 11 12 13 14 15 11 H 0.000000 12 H 2.482463 0.000000 13 H 4.307304 2.485362 0.000000 14 S 4.102445 5.729393 6.039711 0.000000 15 O 4.915219 6.023730 5.646673 1.680092 0.000000 16 O 3.926445 5.305281 5.762505 1.457868 2.628600 17 H 3.505432 5.376592 5.912750 2.445264 2.873371 18 H 2.433801 4.744525 5.911655 2.450686 3.653612 19 H 5.553282 5.907604 4.747098 3.551703 2.004698 16 17 18 19 16 O 0.000000 17 H 3.576636 0.000000 18 H 2.936480 1.766781 0.000000 19 H 4.180863 3.971079 4.996167 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8916446 0.8265644 0.6862878 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7635406541 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= -0.000560 -0.000127 -0.000186 Rot= 1.000000 0.000219 -0.000070 0.000041 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.756495834020E-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=5.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.85D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.84D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.88D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.04D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.31D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.64D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009629 -0.000128897 -0.000846876 2 6 0.000085512 -0.000355248 -0.000754592 3 6 -0.000117000 -0.000274993 -0.000472453 4 6 -0.000156987 -0.000433061 -0.000400644 5 1 0.000000269 -0.000039740 -0.000059504 6 1 -0.000098687 0.000039063 -0.000175448 7 6 -0.000126648 -0.000292971 -0.000413928 8 6 -0.000451185 0.000041789 0.000250855 9 6 -0.000716066 0.000195496 0.000844240 10 6 -0.000496248 0.000099217 0.000480860 11 1 -0.000046131 0.000013347 0.000041040 12 1 -0.000066911 0.000059577 0.000138059 13 1 -0.000046571 0.000023743 0.000081893 14 16 0.000819764 -0.000062865 0.000635628 15 8 0.000719439 0.000188664 0.001393310 16 8 0.000716339 0.001154205 -0.000554350 17 1 -0.000035463 -0.000063029 -0.000018458 18 1 -0.000019883 -0.000040470 -0.000059238 19 1 0.000046085 -0.000123829 -0.000110395 ------------------------------------------------------------------- Cartesian Forces: Max 0.001393310 RMS 0.000424473 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 = 0.023173101 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 8.49560 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.367795 1.868190 0.176610 2 6 0 -0.737292 0.857160 0.129831 3 6 0 -0.519744 -0.420044 0.686967 4 6 0 0.810099 -0.708767 1.280688 5 1 0 -2.124321 2.130903 -0.932599 6 1 0 0.515180 2.269636 1.199625 7 6 0 -1.952502 1.145225 -0.502288 8 6 0 -1.513107 -1.404016 0.582296 9 6 0 -2.714415 -1.113071 -0.067293 10 6 0 -2.938547 0.160944 -0.601602 11 1 0 -1.341281 -2.398256 0.989876 12 1 0 -3.478214 -1.883796 -0.163871 13 1 0 -3.877419 0.381316 -1.106175 14 16 0 2.039549 -0.290742 -0.029495 15 8 0 1.637018 1.327332 -0.229141 16 8 0 1.700058 -1.120407 -1.179222 17 1 0 1.011147 -0.100387 2.179153 18 1 0 0.929202 -1.762213 1.584352 19 1 0 0.217163 2.710674 -0.528445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498528 0.000000 3 C 2.506832 1.410311 0.000000 4 C 2.838191 2.484152 1.484704 0.000000 5 H 2.740439 2.162182 3.421256 4.644694 0.000000 6 H 1.108802 2.169846 2.927160 2.994066 3.395967 7 C 2.523362 1.399747 2.432528 3.774685 1.089151 8 C 3.796012 2.433008 1.402115 2.523570 3.894116 9 C 4.295046 2.798157 2.421937 3.795091 3.408860 10 C 3.801605 2.421825 2.801529 4.283895 2.157142 11 H 4.667430 3.420849 2.163330 2.750887 4.982202 12 H 5.383782 3.887384 3.408671 4.675154 4.306016 13 H 4.677411 3.408011 3.889925 5.371984 2.482848 14 S 2.738290 3.008971 2.660830 1.844687 4.900794 15 O 1.438085 2.446889 2.923046 2.666285 3.910019 16 O 3.541880 3.400745 2.983403 2.648137 5.025706 17 H 2.880864 2.858960 2.161580 1.103534 4.949022 18 H 3.934049 3.428403 2.169369 1.102790 5.551162 19 H 1.108861 2.186282 3.438264 3.913708 2.445818 6 7 8 9 10 6 H 0.000000 7 C 3.201602 0.000000 8 C 4.241551 2.804999 0.000000 9 C 4.845417 2.422733 1.396337 0.000000 10 C 4.429360 1.396767 2.425406 1.399584 0.000000 11 H 5.027888 3.893122 1.088190 2.157499 3.410801 12 H 5.920921 3.408415 2.156061 1.089373 2.159586 13 H 5.308238 2.157208 3.410032 2.159872 1.088411 14 S 3.223348 4.268724 3.772934 4.824710 5.031180 15 O 2.046419 3.604500 4.247585 4.991666 4.736558 16 O 4.307580 4.351152 3.675297 4.552364 4.846872 17 H 2.611985 4.186274 3.259027 4.466751 4.837455 18 H 4.071269 4.594723 2.664074 4.052809 4.841117 19 H 1.808191 2.675586 4.599810 4.840231 4.057707 11 12 13 14 15 11 H 0.000000 12 H 2.482394 0.000000 13 H 4.307139 2.485565 0.000000 14 S 4.112267 5.744700 6.051563 0.000000 15 O 4.923035 6.039967 5.663316 1.679302 0.000000 16 O 3.948117 5.331810 5.776570 1.457899 2.626414 17 H 3.496927 5.368861 5.909610 2.443762 2.868794 18 H 2.431675 4.743035 5.910775 2.450020 3.651718 19 H 5.552946 5.907443 4.746081 3.546624 2.004796 16 17 18 19 16 O 0.000000 17 H 3.576832 0.000000 18 H 2.939979 1.766966 0.000000 19 H 4.159288 3.982909 4.997763 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8979554 0.8233361 0.6840723 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6621629454 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= -0.000549 -0.000137 -0.000202 Rot= 1.000000 0.000220 -0.000069 0.000043 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.758753061794E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.82D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.00D-08 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.29D-08 Max=2.78D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003103 -0.000116895 -0.000761364 2 6 0.000072115 -0.000319192 -0.000656298 3 6 -0.000115275 -0.000249394 -0.000407559 4 6 -0.000137897 -0.000411756 -0.000377424 5 1 0.000000865 -0.000037058 -0.000053750 6 1 -0.000087018 0.000031183 -0.000170426 7 6 -0.000112007 -0.000265624 -0.000373248 8 6 -0.000416129 0.000054203 0.000253703 9 6 -0.000638743 0.000191482 0.000763645 10 6 -0.000425371 0.000094191 0.000412521 11 1 -0.000043022 0.000015001 0.000040580 12 1 -0.000056959 0.000057971 0.000124276 13 1 -0.000038949 0.000021634 0.000068970 14 16 0.000722616 -0.000040759 0.000534670 15 8 0.000579538 0.000169860 0.001265723 16 8 0.000701450 0.001025046 -0.000494106 17 1 -0.000030151 -0.000062162 -0.000017991 18 1 -0.000017542 -0.000037537 -0.000058565 19 1 0.000045582 -0.000120194 -0.000093357 ------------------------------------------------------------------- Cartesian Forces: Max 0.001265723 RMS 0.000379927 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 = 0.026179044 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 8.76136 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.366562 1.866200 0.165433 2 6 0 -0.736341 0.852483 0.120310 3 6 0 -0.521036 -0.423311 0.681196 4 6 0 0.808115 -0.714991 1.275102 5 1 0 -2.123554 2.126066 -0.942249 6 1 0 0.500040 2.281065 1.185223 7 6 0 -1.953614 1.141901 -0.507669 8 6 0 -1.519285 -1.403500 0.586296 9 6 0 -2.723791 -1.110189 -0.056166 10 6 0 -2.945078 0.162056 -0.595795 11 1 0 -1.349314 -2.396609 0.997424 12 1 0 -3.492193 -1.877472 -0.142945 13 1 0 -3.886132 0.384565 -1.095334 14 16 0 2.043547 -0.290789 -0.026428 15 8 0 1.644421 1.328554 -0.215749 16 8 0 1.707897 -1.109562 -1.185090 17 1 0 1.006249 -0.110734 2.177239 18 1 0 0.925972 -1.769925 1.574333 19 1 0 0.220223 2.699147 -0.551947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498685 0.000000 3 C 2.509124 1.410177 0.000000 4 C 2.844097 2.485129 1.484737 0.000000 5 H 2.737730 2.162268 3.420959 4.645744 0.000000 6 H 1.109009 2.168761 2.934330 3.013195 3.381332 7 C 2.522082 1.399955 2.432194 3.775377 1.089183 8 C 3.797958 2.433023 1.402240 2.522953 3.893511 9 C 4.296311 2.798782 2.422320 3.795105 3.408633 10 C 3.801387 2.422399 2.801668 4.284382 2.156913 11 H 4.669902 3.420769 2.163319 2.749445 4.981603 12 H 5.385181 3.888017 3.409042 4.674919 4.305854 13 H 4.676557 3.408507 3.890063 5.372518 2.482528 14 S 2.738921 3.009383 2.663716 1.843969 4.903534 15 O 1.437806 2.451042 2.926217 2.664230 3.919370 16 O 3.532457 3.395290 2.986989 2.649120 5.020785 17 H 2.892202 2.862754 2.160659 1.103736 4.952792 18 H 3.939460 3.428482 2.169077 1.102866 5.550814 19 H 1.108986 2.185661 3.438001 3.916640 2.444186 6 7 8 9 10 6 H 0.000000 7 C 3.191238 0.000000 8 C 4.244103 2.804366 0.000000 9 C 4.840944 2.422589 1.396289 0.000000 10 C 4.419397 1.396734 2.425116 1.399562 0.000000 11 H 5.033489 3.892497 1.088201 2.157339 3.410509 12 H 5.915690 3.408352 2.156109 1.089355 2.159648 13 H 5.294918 2.157205 3.409841 2.159906 1.088407 14 S 3.234957 4.273347 3.782504 4.837336 5.041392 15 O 2.044409 3.614680 4.256340 5.005418 4.750648 16 O 4.309716 4.351396 3.693090 4.573218 4.859471 17 H 2.638379 4.187913 3.252794 4.460965 4.834989 18 H 4.091863 4.594070 2.662661 4.051487 4.840148 19 H 1.808549 2.674424 4.599260 4.839841 4.056832 11 12 13 14 15 11 H 0.000000 12 H 2.482312 0.000000 13 H 4.306971 2.485768 0.000000 14 S 4.122410 5.759823 6.062982 0.000000 15 O 4.930627 6.055469 5.679067 1.678516 0.000000 16 O 3.970692 5.358795 5.790823 1.457926 2.624512 17 H 3.487960 5.361026 5.906813 2.442244 2.864473 18 H 2.429503 4.741391 5.909762 2.449338 3.649813 19 H 5.552542 5.907178 4.744967 3.541243 2.004968 16 17 18 19 16 O 0.000000 17 H 3.577041 0.000000 18 H 2.943111 1.767160 0.000000 19 H 4.137670 3.995213 4.999175 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9041302 0.8201302 0.6818791 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5592583148 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= -0.000538 -0.000148 -0.000219 Rot= 1.000000 0.000222 -0.000068 0.000046 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.760775329137E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.42D-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 0.000004956 -0.000105544 -0.000683956 2 6 0.000061017 -0.000285081 -0.000567774 3 6 -0.000111237 -0.000225572 -0.000350266 4 6 -0.000120484 -0.000386775 -0.000350534 5 1 0.000001106 -0.000034327 -0.000047846 6 1 -0.000075826 0.000023612 -0.000165677 7 6 -0.000099812 -0.000239315 -0.000332058 8 6 -0.000378073 0.000062132 0.000247084 9 6 -0.000564924 0.000184287 0.000684385 10 6 -0.000362964 0.000089060 0.000354301 11 1 -0.000039348 0.000016024 0.000038780 12 1 -0.000047625 0.000055821 0.000110831 13 1 -0.000032381 0.000019690 0.000058175 14 16 0.000633638 -0.000025418 0.000452462 15 8 0.000457667 0.000151960 0.001139099 16 8 0.000670327 0.000910757 -0.000435124 17 1 -0.000025699 -0.000060581 -0.000017582 18 1 -0.000015427 -0.000033966 -0.000056931 19 1 0.000045087 -0.000116766 -0.000077369 ------------------------------------------------------------------- Cartesian Forces: Max 0.001139099 RMS 0.000338478 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 = 0.029711990 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 9.02712 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.365310 1.864146 0.154154 2 6 0 -0.735466 0.847810 0.111062 3 6 0 -0.522393 -0.426569 0.675639 4 6 0 0.806176 -0.721512 1.269319 5 1 0 -2.122686 2.121222 -0.951880 6 1 0 0.485021 2.292692 1.170211 7 6 0 -1.954679 1.138598 -0.513001 8 6 0 -1.525575 -1.402819 0.590592 9 6 0 -2.733063 -1.107125 -0.045021 10 6 0 -2.951398 0.163241 -0.590209 11 1 0 -1.357570 -2.394724 1.005449 12 1 0 -3.505980 -1.870877 -0.122080 13 1 0 -3.894421 0.387841 -1.085069 14 16 0 2.047484 -0.290762 -0.023473 15 8 0 1.651305 1.329695 -0.202306 16 8 0 1.716208 -1.098795 -1.190931 17 1 0 1.001612 -0.121821 2.175328 18 1 0 0.922778 -1.778062 1.563601 19 1 0 0.223460 2.687170 -0.575665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498834 0.000000 3 C 2.511442 1.410032 0.000000 4 C 2.850190 2.486160 1.484770 0.000000 5 H 2.734871 2.162360 3.420672 4.646837 0.000000 6 H 1.109213 2.167734 2.941745 3.032885 3.366423 7 C 2.520687 1.400175 2.431883 3.776108 1.089216 8 C 3.799866 2.433013 1.402381 2.522283 3.892894 9 C 4.297446 2.799380 2.422720 3.795050 3.408399 10 C 3.801013 2.422966 2.801841 4.284856 2.156678 11 H 4.672365 3.420668 2.163314 2.747920 4.980995 12 H 5.386427 3.888620 3.409425 4.674583 4.305686 13 H 4.675517 3.409002 3.890235 5.373027 2.482216 14 S 2.739506 3.009860 2.666734 1.843286 4.906111 15 O 1.437528 2.455013 2.929201 2.662213 3.928280 16 O 3.523237 3.390452 2.991205 2.650157 5.016250 17 H 2.904150 2.866848 2.159752 1.103937 4.957006 18 H 3.944995 3.428534 2.168762 1.102948 5.550397 19 H 1.109110 2.185035 3.437648 3.919520 2.442587 6 7 8 9 10 6 H 0.000000 7 C 3.180766 0.000000 8 C 4.246794 2.803720 0.000000 9 C 4.836488 2.422429 1.396233 0.000000 10 C 4.409378 1.396686 2.424831 1.399547 0.000000 11 H 5.039262 3.891863 1.088213 2.157169 3.410219 12 H 5.910450 3.408269 2.156150 1.089337 2.159710 13 H 5.281501 2.157197 3.409653 2.159948 1.088404 14 S 3.246600 4.277852 3.792163 4.849799 5.051349 15 O 2.042397 3.624386 4.264726 5.018518 4.764028 16 O 4.311960 4.352118 3.711524 4.594475 4.872386 17 H 2.665896 4.189919 3.246386 4.455174 4.832778 18 H 4.113080 4.593358 2.661200 4.050061 4.839090 19 H 1.808897 2.673254 4.598618 4.839348 4.055878 11 12 13 14 15 11 H 0.000000 12 H 2.482217 0.000000 13 H 4.306802 2.485969 0.000000 14 S 4.132763 5.774725 6.074020 0.000000 15 O 4.937945 6.070230 5.693983 1.677743 0.000000 16 O 3.993949 5.386075 5.805209 1.457950 2.622815 17 H 3.478570 5.353099 5.904327 2.440721 2.860445 18 H 2.427302 4.739624 5.908637 2.448638 3.647922 19 H 5.552046 5.906797 4.743769 3.535542 2.005212 16 17 18 19 16 O 0.000000 17 H 3.577265 0.000000 18 H 2.945909 1.767359 0.000000 19 H 4.115869 4.007981 5.000379 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9101911 0.8169587 0.6797130 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4557203968 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= -0.000527 -0.000158 -0.000237 Rot= 1.000000 0.000223 -0.000067 0.000048 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.762577195501E-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 0.000014086 -0.000094213 -0.000614012 2 6 0.000051729 -0.000252430 -0.000488372 3 6 -0.000105269 -0.000202958 -0.000299952 4 6 -0.000104591 -0.000358536 -0.000321238 5 1 0.000001003 -0.000031525 -0.000041893 6 1 -0.000065246 0.000016309 -0.000161607 7 6 -0.000090009 -0.000213964 -0.000290946 8 6 -0.000338051 0.000066358 0.000232944 9 6 -0.000494668 0.000174140 0.000607234 10 6 -0.000308167 0.000083784 0.000304891 11 1 -0.000035257 0.000016477 0.000035961 12 1 -0.000038923 0.000053131 0.000097835 13 1 -0.000026721 0.000017875 0.000049227 14 16 0.000551794 -0.000015804 0.000383970 15 8 0.000352198 0.000135755 0.001017814 16 8 0.000626826 0.000807615 -0.000377875 17 1 -0.000021944 -0.000058293 -0.000017287 18 1 -0.000013519 -0.000029871 -0.000054471 19 1 0.000044729 -0.000113851 -0.000062221 ------------------------------------------------------------------- Cartesian Forces: Max 0.001017814 RMS 0.000299861 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 = 0.034045421 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 9.29289 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.364057 1.862027 0.142704 2 6 0 -0.734659 0.843149 0.102070 3 6 0 -0.523796 -0.429814 0.670272 4 6 0 0.804280 -0.728295 1.263371 5 1 0 -2.121775 2.116400 -0.961396 6 1 0 0.470127 2.304590 1.154479 7 6 0 -1.955722 1.135332 -0.518232 8 6 0 -1.531917 -1.401999 0.595100 9 6 0 -2.742200 -1.103907 -0.033904 10 6 0 -2.957530 0.164503 -0.584789 11 1 0 -1.365946 -2.392644 1.013802 12 1 0 -3.519522 -1.864062 -0.101363 13 1 0 -3.902352 0.391156 -1.075255 14 16 0 2.051358 -0.290680 -0.020596 15 8 0 1.657705 1.330748 -0.188815 16 8 0 1.724890 -1.088077 -1.196719 17 1 0 0.997201 -0.133584 2.173435 18 1 0 0.919616 -1.786568 1.552233 19 1 0 0.226909 2.674673 -0.599723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498979 0.000000 3 C 2.513791 1.409876 0.000000 4 C 2.856476 2.487244 1.484803 0.000000 5 H 2.731868 2.162457 3.420393 4.647975 0.000000 6 H 1.109415 2.166768 2.949459 3.053180 3.351164 7 C 2.519185 1.400407 2.431591 3.776879 1.089249 8 C 3.801742 2.432979 1.402534 2.521563 3.892267 9 C 4.298463 2.799953 2.423135 3.794934 3.408159 10 C 3.800496 2.423529 2.802044 4.285323 2.156437 11 H 4.674820 3.420546 2.163315 2.746311 4.980378 12 H 5.387531 3.889195 3.409819 4.674155 4.305512 13 H 4.674305 3.409498 3.890437 5.373521 2.481911 14 S 2.740037 3.010400 2.669846 1.842629 4.908583 15 O 1.437250 2.458815 2.931988 2.660232 3.936826 16 O 3.514119 3.386128 2.995922 2.651228 5.012073 17 H 2.916710 2.871219 2.158861 1.104136 4.961613 18 H 3.950654 3.428558 2.168427 1.103036 5.549915 19 H 1.109234 2.184400 3.437191 3.922329 2.441064 6 7 8 9 10 6 H 0.000000 7 C 3.170153 0.000000 8 C 4.249693 2.803063 0.000000 9 C 4.832096 2.422253 1.396169 0.000000 10 C 4.399302 1.396624 2.424548 1.399537 0.000000 11 H 5.045291 3.891218 1.088226 2.156990 3.409931 12 H 5.905260 3.408169 2.156185 1.089319 2.159771 13 H 5.267971 2.157184 3.409465 2.159996 1.088402 14 S 3.258300 4.282271 3.801838 4.862069 5.061074 15 O 2.040379 3.633669 4.272717 5.030974 4.776747 16 O 4.314249 4.353250 3.730409 4.615980 4.885536 17 H 2.694582 4.192251 3.239824 4.449381 4.830792 18 H 4.134952 4.592591 2.659702 4.048549 4.837954 19 H 1.809237 2.672094 4.597861 4.838742 4.054852 11 12 13 14 15 11 H 0.000000 12 H 2.482112 0.000000 13 H 4.306630 2.486169 0.000000 14 S 4.143211 5.789366 6.084725 0.000000 15 O 4.944937 6.084253 5.708138 1.676988 0.000000 16 O 4.017657 5.413484 5.819685 1.457974 2.621278 17 H 3.468799 5.345096 5.902115 2.439200 2.856704 18 H 2.425083 4.737756 5.907415 2.447920 3.646051 19 H 5.551428 5.906287 4.742507 3.529493 2.005531 16 17 18 19 16 O 0.000000 17 H 3.577503 0.000000 18 H 2.948405 1.767560 0.000000 19 H 4.093731 4.021201 5.001343 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9161570 0.8138335 0.6775778 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3523580064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= -0.000515 -0.000167 -0.000256 Rot= 1.000000 0.000224 -0.000066 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.764172556025E-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 0.000024066 -0.000082583 -0.000550905 2 6 0.000043965 -0.000221015 -0.000417399 3 6 -0.000097760 -0.000181306 -0.000255920 4 6 -0.000090086 -0.000327751 -0.000290541 5 1 0.000000616 -0.000028649 -0.000036008 6 1 -0.000055315 0.000009134 -0.000158605 7 6 -0.000082237 -0.000189590 -0.000250556 8 6 -0.000297159 0.000067537 0.000213177 9 6 -0.000428189 0.000161436 0.000532952 10 6 -0.000260125 0.000078403 0.000262988 11 1 -0.000030911 0.000016415 0.000032419 12 1 -0.000030895 0.000049936 0.000085400 13 1 -0.000021831 0.000016170 0.000041851 14 16 0.000476469 -0.000010726 0.000325766 15 8 0.000261109 0.000121783 0.000904419 16 8 0.000574215 0.000713331 -0.000322977 17 1 -0.000018765 -0.000055372 -0.000017111 18 1 -0.000011794 -0.000025403 -0.000051333 19 1 0.000044623 -0.000111751 -0.000047618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000904419 RMS 0.000263941 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 = 0.039510308 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 9.55867 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.362824 1.859845 0.130999 2 6 0 -0.733912 0.838513 0.093320 3 6 0 -0.525222 -0.433037 0.665068 4 6 0 0.802429 -0.735301 1.257288 5 1 0 -2.120888 2.111634 -0.970692 6 1 0 0.455353 2.316863 1.137884 7 6 0 -1.956772 1.132121 -0.523307 8 6 0 -1.538249 -1.401065 0.599735 9 6 0 -2.751163 -1.100567 -0.022863 10 6 0 -2.963499 0.165840 -0.579477 11 1 0 -1.374335 -2.390413 1.022332 12 1 0 -3.532757 -1.857085 -0.080885 13 1 0 -3.909986 0.394521 -1.065769 14 16 0 2.055168 -0.290562 -0.017772 15 8 0 1.663657 1.331707 -0.175254 16 8 0 1.733834 -1.077390 -1.202428 17 1 0 0.992990 -0.145948 2.171564 18 1 0 0.916481 -1.795386 1.540312 19 1 0 0.230615 2.661565 -0.624279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499122 0.000000 3 C 2.516180 1.409711 0.000000 4 C 2.862964 2.488383 1.484838 0.000000 5 H 2.728726 2.162559 3.420118 4.649162 0.000000 6 H 1.109615 2.165868 2.957538 3.074154 3.335450 7 C 2.517583 1.400650 2.431314 3.777694 1.089281 8 C 3.803593 2.432924 1.402701 2.520791 3.891627 9 C 4.299375 2.800505 2.423563 3.794762 3.407912 10 C 3.799848 2.424088 2.802274 4.285787 2.156190 11 H 4.677274 3.420405 2.163320 2.744613 4.979751 12 H 5.388507 3.889747 3.410224 4.673643 4.305330 13 H 4.672936 3.409995 3.890665 5.374006 2.481610 14 S 2.740513 3.010999 2.673010 1.841990 4.911012 15 O 1.436972 2.462460 2.934562 2.658272 3.945097 16 O 3.505003 3.382221 3.001011 2.652310 5.008239 17 H 2.929883 2.875839 2.157989 1.104333 4.966556 18 H 3.956439 3.428557 2.168076 1.103128 5.549374 19 H 1.109360 2.183754 3.436607 3.925043 2.439670 6 7 8 9 10 6 H 0.000000 7 C 3.159354 0.000000 8 C 4.252886 2.802395 0.000000 9 C 4.827826 2.422064 1.396098 0.000000 10 C 4.389166 1.396550 2.424267 1.399533 0.000000 11 H 5.051689 3.890563 1.088240 2.156802 3.409644 12 H 5.900192 3.408052 2.156215 1.089301 2.159832 13 H 5.254300 2.157166 3.409277 2.160049 1.088399 14 S 3.270109 4.286636 3.811453 4.874110 5.070585 15 O 2.038349 3.642593 4.280286 5.042798 4.788863 16 O 4.316542 4.354735 3.749545 4.637576 4.898839 17 H 2.724515 4.194864 3.233130 4.443589 4.829000 18 H 4.157545 4.591775 2.658171 4.046962 4.836751 19 H 1.809571 2.670965 4.596961 4.838010 4.053765 11 12 13 14 15 11 H 0.000000 12 H 2.481998 0.000000 13 H 4.306455 2.486368 0.000000 14 S 4.153635 5.803696 6.095137 0.000000 15 O 4.951544 6.097542 5.721611 1.676256 0.000000 16 O 4.041572 5.440843 5.834201 1.458000 2.619877 17 H 3.458697 5.337031 5.900136 2.437689 2.853211 18 H 2.422849 4.735801 5.906110 2.447188 3.644194 19 H 5.550647 5.905628 4.741200 3.523052 2.005930 16 17 18 19 16 O 0.000000 17 H 3.577745 0.000000 18 H 2.950629 1.767760 0.000000 19 H 4.071082 4.034858 5.002027 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9220430 0.8107673 0.6754769 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2499567997 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= -0.000502 -0.000175 -0.000278 Rot= 1.000000 0.000226 -0.000066 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.765575122082E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-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=6.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-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 0.000034833 -0.000070568 -0.000493968 2 6 0.000037540 -0.000190761 -0.000354198 3 6 -0.000089120 -0.000160618 -0.000217448 4 6 -0.000076882 -0.000295317 -0.000259273 5 1 0.000000035 -0.000025710 -0.000030316 6 1 -0.000046000 0.000001867 -0.000157027 7 6 -0.000075923 -0.000166293 -0.000211580 8 6 -0.000256492 0.000066264 0.000189647 9 6 -0.000365850 0.000146725 0.000462282 10 6 -0.000218052 0.000072955 0.000227357 11 1 -0.000026480 0.000015898 0.000028435 12 1 -0.000023602 0.000046296 0.000073642 13 1 -0.000017589 0.000014569 0.000035780 14 16 0.000407340 -0.000009026 0.000275580 15 8 0.000182228 0.000110385 0.000800115 16 8 0.000515437 0.000626752 -0.000271137 17 1 -0.000016062 -0.000051931 -0.000017026 18 1 -0.000010224 -0.000020735 -0.000047670 19 1 0.000044865 -0.000110752 -0.000033193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000800115 RMS 0.000230705 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 = 0.000000057 at pt 50 Maximum DWI gradient std dev = 0.046688980 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 9.82445 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.361631 1.857604 0.118946 2 6 0 -0.733219 0.833917 0.084798 3 6 0 -0.526649 -0.436226 0.660002 4 6 0 0.800625 -0.742490 1.251104 5 1 0 -2.120089 2.106965 -0.979657 6 1 0 0.440683 2.329637 1.120256 7 6 0 -1.957858 1.128987 -0.528167 8 6 0 -1.544506 -1.400044 0.604414 9 6 0 -2.759913 -1.097141 -0.011949 10 6 0 -2.969324 0.167254 -0.574219 11 1 0 -1.382628 -2.388079 1.030889 12 1 0 -3.545620 -1.850014 -0.060745 13 1 0 -3.917379 0.397943 -1.056486 14 16 0 2.058907 -0.290424 -0.014981 15 8 0 1.669200 1.332568 -0.161580 16 8 0 1.742931 -1.066722 -1.208033 17 1 0 0.988952 -0.158829 2.169719 18 1 0 0.913369 -1.804449 1.527928 19 1 0 0.234635 2.647728 -0.649520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499266 0.000000 3 C 2.518618 1.409536 0.000000 4 C 2.869666 2.489579 1.484875 0.000000 5 H 2.725444 2.162667 3.419847 4.650404 0.000000 6 H 1.109814 2.165040 2.966068 3.095908 3.319152 7 C 2.515883 1.400905 2.431048 3.778553 1.089314 8 C 3.805431 2.432852 1.402879 2.519965 3.890975 9 C 4.300196 2.801042 2.424004 3.794537 3.407658 10 C 3.799081 2.424646 2.802526 4.286251 2.155935 11 H 4.679733 3.420245 2.163329 2.742819 4.979113 12 H 5.389372 3.890278 3.410639 4.673051 4.305139 13 H 4.671421 3.410495 3.890915 5.374488 2.481312 14 S 2.740932 3.011655 2.676184 1.841361 4.913460 15 O 1.436696 2.465963 2.936900 2.656307 3.953183 16 O 3.495789 3.378632 3.006339 2.653380 5.004734 17 H 2.943672 2.880679 2.157137 1.104527 4.971774 18 H 3.962358 3.428535 2.167714 1.103223 5.548785 19 H 1.109489 2.183089 3.435866 3.927633 2.438471 6 7 8 9 10 6 H 0.000000 7 C 3.148311 0.000000 8 C 4.256476 2.801713 0.000000 9 C 4.823745 2.421863 1.396018 0.000000 10 C 4.378960 1.396464 2.423985 1.399534 0.000000 11 H 5.058587 3.889897 1.088255 2.156605 3.409355 12 H 5.895325 3.407919 2.156239 1.089281 2.159894 13 H 5.240454 2.157143 3.409087 2.160107 1.088397 14 S 3.282093 4.290978 3.820928 4.885881 5.079894 15 O 2.036297 3.651217 4.287403 5.054001 4.800430 16 O 4.318800 4.356512 3.768728 4.659093 4.912205 17 H 2.755801 4.197708 3.226330 4.437803 4.827367 18 H 4.180945 4.590918 2.656610 4.045307 4.835488 19 H 1.809902 2.669893 4.595884 4.837134 4.052625 11 12 13 14 15 11 H 0.000000 12 H 2.481877 0.000000 13 H 4.306277 2.486567 0.000000 14 S 4.163913 5.817658 6.105291 0.000000 15 O 4.957707 6.110102 5.734479 1.675549 0.000000 16 O 4.065450 5.467960 5.848702 1.458031 2.618605 17 H 3.448316 5.328923 5.898346 2.436192 2.849905 18 H 2.420594 4.733767 5.904732 2.446446 3.642334 19 H 5.549655 5.904800 4.739871 3.516156 2.006417 16 17 18 19 16 O 0.000000 17 H 3.577983 0.000000 18 H 2.952609 1.767957 0.000000 19 H 4.047719 4.048935 5.002384 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9278609 0.8077739 0.6734150 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1493347007 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= -0.000489 -0.000182 -0.000303 Rot= 1.000000 0.000230 -0.000066 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.766798868165E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.68D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.57D-05 Max=5.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=3.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.19D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.36D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046353 -0.000058235 -0.000442511 2 6 0.000032405 -0.000161795 -0.000298133 3 6 -0.000079714 -0.000140907 -0.000183862 4 6 -0.000064934 -0.000262236 -0.000228176 5 1 -0.000000639 -0.000022743 -0.000024949 6 1 -0.000037220 -0.000005778 -0.000157183 7 6 -0.000070554 -0.000144272 -0.000174786 8 6 -0.000217262 0.000063068 0.000164116 9 6 -0.000308061 0.000130581 0.000396056 10 6 -0.000181225 0.000067588 0.000196825 11 1 -0.000022137 0.000014991 0.000024278 12 1 -0.000017120 0.000042296 0.000062678 13 1 -0.000013890 0.000013071 0.000030766 14 16 0.000344329 -0.000009657 0.000231988 15 8 0.000113443 0.000101817 0.000705216 16 8 0.000453245 0.000547471 -0.000223170 17 1 -0.000013759 -0.000048104 -0.000016990 18 1 -0.000008791 -0.000016046 -0.000043644 19 1 0.000045531 -0.000111111 -0.000018519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000705216 RMS 0.000200247 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 = 0.056266774 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 10.09023 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.360503 1.855305 0.106444 2 6 0 -0.732573 0.829378 0.076494 3 6 0 -0.528054 -0.439366 0.655055 4 6 0 0.798872 -0.749818 1.244856 5 1 0 -2.119442 2.102437 -0.988180 6 1 0 0.426107 2.343051 1.101395 7 6 0 -1.959007 1.125953 -0.532754 8 6 0 -1.550627 -1.398964 0.609054 9 6 0 -2.768407 -1.093670 -0.001217 10 6 0 -2.975018 0.168744 -0.568964 11 1 0 -1.390723 -2.385690 1.039329 12 1 0 -3.558041 -1.842924 -0.041050 13 1 0 -3.924576 0.401431 -1.047294 14 16 0 2.062569 -0.290286 -0.012204 15 8 0 1.674368 1.333330 -0.147739 16 8 0 1.752058 -1.056060 -1.213511 17 1 0 0.985069 -0.172137 2.167904 18 1 0 0.910279 -1.813693 1.515179 19 1 0 0.239036 2.633022 -0.675644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499413 0.000000 3 C 2.521115 1.409352 0.000000 4 C 2.876598 2.490834 1.484917 0.000000 5 H 2.722021 2.162780 3.419576 4.651705 0.000000 6 H 1.110012 2.164294 2.975145 3.118553 3.302126 7 C 2.514091 1.401171 2.430790 3.779459 1.089345 8 C 3.807269 2.432763 1.403068 2.519083 3.890310 9 C 4.300945 2.801566 2.424457 3.794260 3.407397 10 C 3.798205 2.425204 2.802794 4.286717 2.155672 11 H 4.682211 3.420069 2.163340 2.740920 4.978464 12 H 5.390143 3.890795 3.411064 4.672379 4.304938 13 H 4.669771 3.411000 3.891182 5.374969 2.481013 14 S 2.741289 3.012362 2.679325 1.840733 4.915980 15 O 1.436422 2.469334 2.938978 2.654302 3.961169 16 O 3.486367 3.375260 3.011770 2.654414 5.001539 17 H 2.958078 2.885710 2.156308 1.104719 4.977202 18 H 3.968418 3.428499 2.167346 1.103321 5.548161 19 H 1.109621 2.182400 3.434932 3.930056 2.437544 6 7 8 9 10 6 H 0.000000 7 C 3.136963 0.000000 8 C 4.260581 2.801018 0.000000 9 C 4.819930 2.421650 1.395931 0.000000 10 C 4.368680 1.396367 2.423700 1.399541 0.000000 11 H 5.066134 3.889219 1.088271 2.156401 3.409065 12 H 5.890756 3.407772 2.156258 1.089261 2.159957 13 H 5.226394 2.157115 3.408892 2.160169 1.088395 14 S 3.294324 4.295320 3.830184 4.897333 5.089004 15 O 2.034214 3.659597 4.294037 5.064588 4.811495 16 O 4.320983 4.358511 3.787751 4.680350 4.925529 17 H 2.788558 4.200735 3.219452 4.432031 4.825861 18 H 4.205255 4.590028 2.655019 4.043590 4.834175 19 H 1.810233 2.668908 4.594590 4.836094 4.051444 11 12 13 14 15 11 H 0.000000 12 H 2.481750 0.000000 13 H 4.306095 2.486765 0.000000 14 S 4.173926 5.831190 6.115209 0.000000 15 O 4.963368 6.121934 5.746808 1.674873 0.000000 16 O 4.089044 5.494632 5.863112 1.458069 2.617459 17 H 3.437715 5.320795 5.896702 2.434715 2.846712 18 H 2.418310 4.731659 5.903293 2.445699 3.640451 19 H 5.548398 5.903779 4.738543 3.508725 2.007002 16 17 18 19 16 O 0.000000 17 H 3.578207 0.000000 18 H 2.954378 1.768149 0.000000 19 H 4.023415 4.063404 5.002355 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9336180 0.8048687 0.6713985 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0513789503 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= -0.000475 -0.000188 -0.000331 Rot= 1.000000 0.000234 -0.000065 0.000052 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.767858425896E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.51D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.58D-03 Max=6.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.65D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=5.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.47D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.16D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.30D-09 Max=6.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058584 -0.000045734 -0.000395851 2 6 0.000028463 -0.000134205 -0.000248771 3 6 -0.000069976 -0.000122420 -0.000154557 4 6 -0.000054220 -0.000229544 -0.000197991 5 1 -0.000001305 -0.000019797 -0.000020033 6 1 -0.000028876 -0.000014131 -0.000159314 7 6 -0.000065479 -0.000123741 -0.000140909 8 6 -0.000180484 0.000058509 0.000138303 9 6 -0.000255401 0.000113784 0.000335056 10 6 -0.000149119 0.000062271 0.000170391 11 1 -0.000018045 0.000013782 0.000020194 12 1 -0.000011532 0.000038041 0.000052631 13 1 -0.000010651 0.000011670 0.000026592 14 16 0.000287467 -0.000011709 0.000193973 15 8 0.000052847 0.000096205 0.000619563 16 8 0.000390342 0.000475616 -0.000179758 17 1 -0.000011796 -0.000044048 -0.000016955 18 1 -0.000007478 -0.000011517 -0.000039421 19 1 0.000046659 -0.000113032 -0.000003143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000619563 RMS 0.000172769 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 = 0.069251787 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 10.35600 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.359469 1.852945 0.093395 2 6 0 -0.731964 0.824914 0.068406 3 6 0 -0.529412 -0.442445 0.650214 4 6 0 0.797177 -0.757241 1.238583 5 1 0 -2.118998 2.098096 -0.996149 6 1 0 0.411626 2.357236 1.081088 7 6 0 -1.960236 1.123044 -0.537009 8 6 0 -1.556550 -1.397852 0.613582 9 6 0 -2.776598 -1.090198 0.009276 10 6 0 -2.980586 0.170305 -0.563670 11 1 0 -1.398520 -2.383294 1.047521 12 1 0 -3.569948 -1.835895 -0.021910 13 1 0 -3.931606 0.404985 -1.038101 14 16 0 2.066141 -0.290165 -0.009431 15 8 0 1.679186 1.333992 -0.133677 16 8 0 1.761089 -1.045391 -1.218844 17 1 0 0.981327 -0.185773 2.166126 18 1 0 0.907213 -1.823050 1.502172 19 1 0 0.243897 2.617289 -0.702838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499566 0.000000 3 C 2.523682 1.409158 0.000000 4 C 2.883768 2.492148 1.484962 0.000000 5 H 2.718456 2.162898 3.419304 4.653069 0.000000 6 H 1.110211 2.163639 2.984865 3.142200 3.284224 7 C 2.512209 1.401449 2.430536 3.780413 1.089376 8 C 3.809122 2.432663 1.403267 2.518142 3.889631 9 C 4.301637 2.802085 2.424918 3.793932 3.407129 10 C 3.797233 2.425764 2.803075 4.287184 2.155400 11 H 4.684720 3.419878 2.163354 2.738912 4.977804 12 H 5.390840 3.891301 3.411498 4.671629 4.304728 13 H 4.667997 3.411511 3.891461 5.375449 2.480712 14 S 2.741573 3.013113 2.682390 1.840100 4.918617 15 O 1.436150 2.472578 2.940768 2.652224 3.969120 16 O 3.476616 3.371997 3.017170 2.655392 4.998617 17 H 2.973095 2.890897 2.155505 1.104909 4.982775 18 H 3.974621 3.428455 2.166978 1.103420 5.547517 19 H 1.109759 2.181680 3.433762 3.932262 2.436979 6 7 8 9 10 6 H 0.000000 7 C 3.125251 0.000000 8 C 4.265321 2.800310 0.000000 9 C 4.816467 2.421428 1.395834 0.000000 10 C 4.358325 1.396258 2.423410 1.399552 0.000000 11 H 5.074483 3.888530 1.088289 2.156189 3.408774 12 H 5.886586 3.407612 2.156271 1.089239 2.160021 13 H 5.212093 2.157082 3.408690 2.160235 1.088393 14 S 3.306869 4.299675 3.839141 4.908413 5.097908 15 O 2.032090 3.667774 4.300158 5.074558 4.822088 16 O 4.323032 4.360650 3.806408 4.701158 4.938689 17 H 2.822899 4.203894 3.212530 4.426284 4.824451 18 H 4.230568 4.589116 2.653397 4.041816 4.832820 19 H 1.810567 2.668046 4.593030 4.834868 4.050233 11 12 13 14 15 11 H 0.000000 12 H 2.481619 0.000000 13 H 4.305909 2.486963 0.000000 14 S 4.183565 5.844223 6.124897 0.000000 15 O 4.968473 6.133032 5.758648 1.674233 0.000000 16 O 4.112119 5.520644 5.877332 1.458116 2.616440 17 H 3.426959 5.312675 5.895166 2.433262 2.843552 18 H 2.415986 4.729479 5.901805 2.444953 3.638524 19 H 5.546812 5.902536 4.737248 3.500668 2.007697 16 17 18 19 16 O 0.000000 17 H 3.578407 0.000000 18 H 2.955975 1.768334 0.000000 19 H 3.997919 4.078224 5.001866 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9393172 0.8020684 0.6694361 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9570681823 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= -0.000459 -0.000194 -0.000363 Rot= 1.000000 0.000240 -0.000065 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.768769376522E-01 A.U. after 14 cycles NFock= 13 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=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.62D-04 Max=7.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.47D-05 Max=5.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.43D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.07D-08 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=2.14D-08 Max=2.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=6.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071355 -0.000033280 -0.000353347 2 6 0.000025705 -0.000108191 -0.000205767 3 6 -0.000060305 -0.000105347 -0.000129083 4 6 -0.000044753 -0.000198296 -0.000169453 5 1 -0.000001867 -0.000016944 -0.000015688 6 1 -0.000020865 -0.000023504 -0.000163562 7 6 -0.000060288 -0.000105000 -0.000110700 8 6 -0.000147177 0.000053114 0.000113746 9 6 -0.000208411 0.000097105 0.000280097 10 6 -0.000121326 0.000057097 0.000147256 11 1 -0.000014347 0.000012373 0.000016390 12 1 -0.000006912 0.000033662 0.000043625 13 1 -0.000007812 0.000010357 0.000023073 14 16 0.000236956 -0.000014346 0.000160874 15 8 -0.000001135 0.000093583 0.000542775 16 8 0.000329343 0.000411498 -0.000141526 17 1 -0.000010122 -0.000039926 -0.000016880 18 1 -0.000006284 -0.000007320 -0.000035174 19 1 0.000048245 -0.000116636 0.000013342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542775 RMS 0.000148563 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 = 0.086886916 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 10.62177 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.358564 1.850514 0.079715 2 6 0 -0.731383 0.820545 0.060538 3 6 0 -0.530703 -0.445446 0.645477 4 6 0 0.795546 -0.764714 1.232331 5 1 0 -2.118792 2.093984 -1.003472 6 1 0 0.397260 2.372295 1.059130 7 6 0 -1.961553 1.120282 -0.540883 8 6 0 -1.562221 -1.396736 0.617937 9 6 0 -2.784440 -1.086766 0.019472 10 6 0 -2.986020 0.171932 -0.558311 11 1 0 -1.405938 -2.380937 1.055358 12 1 0 -3.581274 -1.829008 -0.003437 13 1 0 -3.938481 0.408604 -1.028844 14 16 0 2.069612 -0.290077 -0.006651 15 8 0 1.683671 1.334553 -0.119347 16 8 0 1.769892 -1.034697 -1.224020 17 1 0 0.977718 -0.199635 2.164392 18 1 0 0.904177 -1.832451 1.489019 19 1 0 0.249298 2.600365 -0.731251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499729 0.000000 3 C 2.526324 1.408956 0.000000 4 C 2.891174 2.493522 1.485013 0.000000 5 H 2.714749 2.163023 3.419029 4.654495 0.000000 6 H 1.110408 2.163087 2.995310 3.166931 3.265317 7 C 2.510243 1.401738 2.430285 3.781414 1.089407 8 C 3.811001 2.432554 1.403475 2.517141 3.888941 9 C 4.302291 2.802599 2.425387 3.793553 3.406856 10 C 3.796176 2.426327 2.803363 4.287650 2.155118 11 H 4.687272 3.419675 2.163369 2.736791 4.977134 12 H 5.391486 3.891800 3.411937 4.670802 4.304508 13 H 4.666112 3.412027 3.891748 5.375927 2.480407 14 S 2.741765 3.013895 2.685339 1.839457 4.921394 15 O 1.435879 2.475691 2.942245 2.650042 3.977076 16 O 3.466412 3.368737 3.022412 2.656295 4.995913 17 H 2.988702 2.896204 2.154730 1.105096 4.988429 18 H 3.980962 3.428410 2.166616 1.103518 5.546867 19 H 1.109902 2.180923 3.432309 3.934183 2.436879 6 7 8 9 10 6 H 0.000000 7 C 3.113129 0.000000 8 C 4.270809 2.799590 0.000000 9 C 4.813439 2.421198 1.395729 0.000000 10 C 4.347907 1.396139 2.423114 1.399567 0.000000 11 H 5.083773 3.887831 1.088308 2.155970 3.408479 12 H 5.882918 3.407441 2.156279 1.089217 2.160087 13 H 5.197534 2.157043 3.408482 2.160303 1.088392 14 S 3.319770 4.304045 3.847729 4.919066 5.106584 15 O 2.029918 3.675767 4.305734 5.083903 4.832224 16 O 4.324868 4.362831 3.824507 4.721326 4.951548 17 H 2.858909 4.207138 3.205600 4.420579 4.823111 18 H 4.256954 4.588196 2.651745 4.039988 4.831433 19 H 1.810903 2.667349 4.591158 4.833434 4.049010 11 12 13 14 15 11 H 0.000000 12 H 2.481483 0.000000 13 H 4.305719 2.487160 0.000000 14 S 4.192732 5.856691 6.134347 0.000000 15 O 4.972975 6.143387 5.770022 1.673641 0.000000 16 O 4.134467 5.545785 5.891242 1.458176 2.615547 17 H 3.416116 5.304597 5.893703 2.431839 2.840346 18 H 2.413613 4.727230 5.900279 2.444215 3.636533 19 H 5.544831 5.901046 4.736019 3.491883 2.008514 16 17 18 19 16 O 0.000000 17 H 3.578576 0.000000 18 H 2.957441 1.768509 0.000000 19 H 3.970983 4.093330 5.000832 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9449564 0.7993900 0.6675390 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8674516477 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= -0.000441 -0.000199 -0.000398 Rot= 1.000000 0.000248 -0.000065 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769548378830E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-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 0.000084409 -0.000021079 -0.000314620 2 6 0.000024063 -0.000084023 -0.000168911 3 6 -0.000051063 -0.000089909 -0.000107124 4 6 -0.000036574 -0.000169491 -0.000143307 5 1 -0.000002259 -0.000014274 -0.000011990 6 1 -0.000013102 -0.000034143 -0.000169867 7 6 -0.000054704 -0.000088301 -0.000084747 8 6 -0.000118139 0.000047404 0.000091692 9 6 -0.000167635 0.000081343 0.000231920 10 6 -0.000097575 0.000052090 0.000126854 11 1 -0.000011157 0.000010876 0.000013041 12 1 -0.000003298 0.000029326 0.000035770 13 1 -0.000005357 0.000009135 0.000020069 14 16 0.000193128 -0.000016926 0.000132362 15 8 -0.000049734 0.000093904 0.000474452 16 8 0.000272690 0.000355442 -0.000108975 17 1 -0.000008703 -0.000035901 -0.000016729 18 1 -0.000005206 -0.000003610 -0.000031089 19 1 0.000050218 -0.000121863 0.000031200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474452 RMS 0.000127980 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 = 0.110502416 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 10.88753 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.357824 1.847992 0.065353 2 6 0 -0.730818 0.816285 0.052903 3 6 0 -0.531909 -0.448358 0.640853 4 6 0 0.793987 -0.772193 1.226145 5 1 0 -2.118834 2.090136 -1.010084 6 1 0 0.383051 2.388274 1.035351 7 6 0 -1.962954 1.117686 -0.544341 8 6 0 -1.567600 -1.395636 0.622080 9 6 0 -2.791894 -1.083412 0.029322 10 6 0 -2.991306 0.173616 -0.552880 11 1 0 -1.412918 -2.378654 1.062768 12 1 0 -3.591964 -1.822333 0.014273 13 1 0 -3.945192 0.412277 -1.019502 14 16 0 2.072967 -0.290035 -0.003862 15 8 0 1.687825 1.335018 -0.104719 16 8 0 1.778344 -1.023957 -1.229036 17 1 0 0.974242 -0.213628 2.162714 18 1 0 0.901179 -1.841835 1.475828 19 1 0 0.255319 2.582103 -0.760955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499905 0.000000 3 C 2.529040 1.408748 0.000000 4 C 2.898801 2.494952 1.485071 0.000000 5 H 2.710910 2.163152 3.418753 4.655982 0.000000 6 H 1.110603 2.162651 3.006536 3.192777 3.245323 7 C 2.508203 1.402036 2.430035 3.782458 1.089437 8 C 3.812915 2.432439 1.403690 2.516082 3.888241 9 C 4.302923 2.803113 2.425860 3.793124 3.406579 10 C 3.795051 2.426892 2.803655 4.288115 2.154829 11 H 4.689872 3.419463 2.163385 2.734564 4.976456 12 H 5.392097 3.892294 3.412381 4.669903 4.304280 13 H 4.664132 3.412547 3.892039 5.376403 2.480097 14 S 2.741836 3.014693 2.688141 1.838799 4.924316 15 O 1.435608 2.478661 2.943387 2.647732 3.985040 16 O 3.455635 3.365375 3.027387 2.657115 4.993347 17 H 3.004858 2.901595 2.153985 1.105282 4.994106 18 H 3.987418 3.428372 2.166266 1.103615 5.546227 19 H 1.110050 2.180125 3.430523 3.935738 2.437355 6 7 8 9 10 6 H 0.000000 7 C 3.100575 0.000000 8 C 4.277126 2.798862 0.000000 9 C 4.810923 2.420963 1.395615 0.000000 10 C 4.337450 1.396011 2.422813 1.399587 0.000000 11 H 5.094101 3.887124 1.088328 2.155746 3.408183 12 H 5.879843 3.407262 2.156281 1.089193 2.160154 13 H 5.182728 2.156999 3.408266 2.160373 1.088390 14 S 3.333034 4.308417 3.855889 4.929241 5.115002 15 O 2.027695 3.683571 4.310743 5.092608 4.841897 16 O 4.326386 4.364946 3.841890 4.740683 4.963963 17 H 2.896610 4.210424 3.198697 4.414938 4.821824 18 H 4.284425 4.587277 2.650067 4.038116 4.830025 19 H 1.811243 2.666866 4.588924 4.831775 4.047799 11 12 13 14 15 11 H 0.000000 12 H 2.481345 0.000000 13 H 4.305526 2.487356 0.000000 14 S 4.201360 5.868535 6.143533 0.000000 15 O 4.976846 6.152983 5.780931 1.673112 0.000000 16 O 4.155927 5.569868 5.904704 1.458252 2.614775 17 H 3.405254 5.296600 5.892290 2.430449 2.837033 18 H 2.411191 4.724919 5.898729 2.443492 3.634465 19 H 5.542391 5.899290 4.734901 3.482271 2.009463 16 17 18 19 16 O 0.000000 17 H 3.578713 0.000000 18 H 2.958823 1.768675 0.000000 19 H 3.942382 4.108626 4.999157 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9505298 0.7968495 0.6657199 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7835640111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= -0.000420 -0.000205 -0.000435 Rot= 1.000000 0.000256 -0.000065 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770213073537E-01 A.U. after 14 cycles NFock= 13 Conv=0.99D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.63D-03 Max=6.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.36D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.34D-06 Max=7.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.02D-08 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.10D-08 Max=2.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000097280 -0.000009399 -0.000279581 2 6 0.000023452 -0.000062014 -0.000138067 3 6 -0.000042575 -0.000076296 -0.000088500 4 6 -0.000029691 -0.000143990 -0.000120279 5 1 -0.000002451 -0.000011874 -0.000008977 6 1 -0.000005548 -0.000046119 -0.000177899 7 6 -0.000048742 -0.000073853 -0.000063393 8 6 -0.000093898 0.000041839 0.000073014 9 6 -0.000133438 0.000067214 0.000191068 10 6 -0.000077702 0.000047348 0.000108923 11 1 -0.000008543 0.000009407 0.000010256 12 1 -0.000000672 0.000025217 0.000029145 13 1 -0.000003293 0.000008011 0.000017485 14 16 0.000156107 -0.000019059 0.000108026 15 8 -0.000093567 0.000096775 0.000414239 16 8 0.000222618 0.000307844 -0.000082022 17 1 -0.000007500 -0.000032137 -0.000016488 18 1 -0.000004260 -0.000000495 -0.000027365 19 1 0.000052426 -0.000128420 0.000050416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414239 RMS 0.000111347 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 = 0.141030532 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 11.15329 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.357285 1.845351 0.050297 2 6 0 -0.730258 0.812146 0.045515 3 6 0 -0.533020 -0.451172 0.636356 4 6 0 0.792508 -0.779645 1.220063 5 1 0 -2.119109 2.086572 -1.015962 6 1 0 0.369069 2.405140 1.009650 7 6 0 -1.964422 1.115266 -0.547374 8 6 0 -1.572665 -1.394565 0.625996 9 6 0 -2.798938 -1.080162 0.038792 10 6 0 -2.996420 0.175347 -0.547390 11 1 0 -1.419439 -2.376467 1.069727 12 1 0 -3.601992 -1.815916 0.031160 13 1 0 -3.951716 0.415989 -1.010089 14 16 0 2.076195 -0.290044 -0.001062 15 8 0 1.691639 1.335391 -0.089794 16 8 0 1.786352 -1.013148 -1.233895 17 1 0 0.970903 -0.227671 2.161103 18 1 0 0.898234 -1.851153 1.462687 19 1 0 0.262023 2.562392 -0.791919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500095 0.000000 3 C 2.531822 1.408534 0.000000 4 C 2.906609 2.496433 1.485137 0.000000 5 H 2.706958 2.163285 3.418475 4.657522 0.000000 6 H 1.110793 2.162338 3.018548 3.219694 3.224224 7 C 2.506104 1.402341 2.429785 3.783541 1.089466 8 C 3.814865 2.432321 1.403910 2.514972 3.887537 9 C 4.303545 2.803625 2.426334 3.792650 3.406299 10 C 3.793874 2.427456 2.803947 4.288575 2.154533 11 H 4.692519 3.419245 2.163403 2.732243 4.975776 12 H 5.392691 3.892785 3.412826 4.668937 4.304047 13 H 4.662079 3.413068 3.892330 5.376874 2.479784 14 S 2.741752 3.015489 2.690774 1.838126 4.927362 15 O 1.435335 2.481467 2.944182 2.645287 3.992976 16 O 3.444184 3.361832 3.032019 2.657849 4.990830 17 H 3.021498 2.907039 2.153274 1.105466 4.999763 18 H 3.993947 3.428341 2.165931 1.103709 5.545605 19 H 1.110202 2.179284 3.428356 3.936838 2.438522 6 7 8 9 10 6 H 0.000000 7 C 3.087601 0.000000 8 C 4.284307 2.798129 0.000000 9 C 4.808967 2.420725 1.395494 0.000000 10 C 4.326993 1.395875 2.422507 1.399611 0.000000 11 H 5.105501 3.886415 1.088350 2.155516 3.407887 12 H 5.877422 3.407076 2.156278 1.089169 2.160224 13 H 5.167713 2.156949 3.408044 2.160443 1.088388 14 S 3.346616 4.312765 3.863593 4.938906 5.123133 15 O 2.025421 3.691154 4.315171 5.100658 4.851082 16 O 4.327457 4.366894 3.858454 4.759108 4.975813 17 H 2.935940 4.213723 3.191854 4.409381 4.820582 18 H 4.312921 4.586369 2.648370 4.036209 4.828606 19 H 1.811584 2.666652 4.586292 4.829882 4.046632 11 12 13 14 15 11 H 0.000000 12 H 2.481205 0.000000 13 H 4.305330 2.487550 0.000000 14 S 4.209419 5.879722 6.152425 0.000000 15 O 4.980079 6.161810 5.791347 1.672662 0.000000 16 O 4.176411 5.592768 5.917596 1.458343 2.614111 17 H 3.394430 5.288719 5.890919 2.429098 2.833577 18 H 2.408730 4.722557 5.897166 2.442788 3.632320 19 H 5.539437 5.897258 4.733945 3.471753 2.010550 16 17 18 19 16 O 0.000000 17 H 3.578818 0.000000 18 H 2.960161 1.768830 0.000000 19 H 3.911957 4.123991 4.996738 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9560306 0.7944581 0.6639905 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7062822207 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= -0.000397 -0.000211 -0.000473 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) = -0.770781735326E-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 0.000109310 0.000001374 -0.000248459 2 6 0.000023665 -0.000042385 -0.000113144 3 6 -0.000035171 -0.000064819 -0.000073131 4 6 -0.000024111 -0.000122484 -0.000100873 5 1 -0.000002450 -0.000009814 -0.000006639 6 1 0.000001765 -0.000059212 -0.000187012 7 6 -0.000042586 -0.000061731 -0.000046606 8 6 -0.000074522 0.000036813 0.000058152 9 6 -0.000105980 0.000055357 0.000157704 10 6 -0.000061649 0.000042945 0.000093513 11 1 -0.000006512 0.000008076 0.000008060 12 1 0.000001057 0.000021512 0.000023770 13 1 -0.000001632 0.000007004 0.000015280 14 16 0.000126059 -0.000020349 0.000087879 15 8 -0.000132625 0.000101557 0.000361841 16 8 0.000180745 0.000268677 -0.000060609 17 1 -0.000006527 -0.000028793 -0.000016208 18 1 -0.000003458 0.000001995 -0.000024100 19 1 0.000054623 -0.000135721 0.000070580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361841 RMS 0.000098822 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000119 at pt 19 Maximum DWI gradient std dev = 0.178232844 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 11.41905 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.356978 1.842554 0.034586 2 6 0 -0.729697 0.808132 0.038386 3 6 0 -0.534034 -0.453888 0.632000 4 6 0 0.791111 -0.787047 1.214106 5 1 0 -2.119578 2.083296 -1.021128 6 1 0 0.355400 2.422766 0.982013 7 6 0 -1.965932 1.113025 -0.549994 8 6 0 -1.577420 -1.393531 0.629697 9 6 0 -2.805571 -1.077025 0.047874 10 6 0 -3.001345 0.177116 -0.541864 11 1 0 -1.425515 -2.374381 1.076252 12 1 0 -3.611370 -1.809775 0.047209 13 1 0 -3.958027 0.419727 -1.000649 14 16 0 2.079294 -0.290103 0.001745 15 8 0 1.695088 1.335683 -0.074606 16 8 0 1.793876 -1.002252 -1.238603 17 1 0 0.967701 -0.241715 2.159563 18 1 0 0.895352 -1.860373 1.449646 19 1 0 0.269449 2.541176 -0.823991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500302 0.000000 3 C 2.534650 1.408317 0.000000 4 C 2.914540 2.497954 1.485211 0.000000 5 H 2.702927 2.163418 3.418199 4.659104 0.000000 6 H 1.110975 2.162155 3.031294 3.247555 3.202082 7 C 2.503967 1.402650 2.429539 3.784655 1.089495 8 C 3.816844 2.432201 1.404133 2.513822 3.886834 9 C 4.304164 2.804132 2.426805 3.792138 3.406021 10 C 3.792665 2.428014 2.804237 4.289028 2.154235 11 H 4.695199 3.419023 2.163422 2.729847 4.975099 12 H 5.393278 3.893270 3.413269 4.667918 4.303811 13 H 4.659980 3.413586 3.892618 5.377338 2.479471 14 S 2.741473 3.016271 2.693237 1.837440 4.930498 15 O 1.435054 2.484081 2.944629 2.642714 4.000812 16 O 3.431997 3.358067 3.036284 2.658502 4.988288 17 H 3.038533 2.912513 2.152596 1.105648 5.005373 18 H 4.000489 3.428317 2.165615 1.103800 5.545002 19 H 1.110355 2.178400 3.425770 3.937390 2.440484 6 7 8 9 10 6 H 0.000000 7 C 3.074256 0.000000 8 C 4.292324 2.797398 0.000000 9 C 4.807587 2.420488 1.395367 0.000000 10 C 4.316582 1.395734 2.422198 1.399638 0.000000 11 H 5.117926 3.885709 1.088373 2.155284 3.407591 12 H 5.875673 3.406887 2.156270 1.089144 2.160294 13 H 5.152550 2.156896 3.407817 2.160514 1.088387 14 S 3.360416 4.317063 3.870844 4.948058 5.130954 15 O 2.023106 3.698463 4.319023 5.108042 4.859741 16 O 4.327944 4.368608 3.874181 4.776560 4.987032 17 H 2.976743 4.217015 3.185092 4.403924 4.819382 18 H 4.342294 4.585477 2.646669 4.034282 4.827185 19 H 1.811921 2.666761 4.583235 4.827760 4.045549 11 12 13 14 15 11 H 0.000000 12 H 2.481062 0.000000 13 H 4.305133 2.487741 0.000000 14 S 4.216926 5.890256 6.160998 0.000000 15 O 4.982692 6.169865 5.801227 1.672311 0.000000 16 O 4.195923 5.614453 5.929842 1.458453 2.613539 17 H 3.383683 5.280979 5.889587 2.427788 2.829980 18 H 2.406252 4.720162 5.895599 2.442106 3.630110 19 H 5.535931 5.894956 4.733213 3.460277 2.011775 16 17 18 19 16 O 0.000000 17 H 3.578898 0.000000 18 H 2.961486 1.768975 0.000000 19 H 3.879647 4.139279 4.993477 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9614557 0.7922186 0.6623580 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6361186074 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= -0.000372 -0.000219 -0.000508 Rot= 1.000000 0.000275 -0.000063 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.771272701431E-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=5.99D-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 0.000119830 0.000010872 -0.000221846 2 6 0.000024550 -0.000025559 -0.000093821 3 6 -0.000028971 -0.000055409 -0.000060979 4 6 -0.000019775 -0.000105314 -0.000085405 5 1 -0.000002310 -0.000008126 -0.000004895 6 1 0.000008741 -0.000072911 -0.000196245 7 6 -0.000036842 -0.000051932 -0.000033991 8 6 -0.000059942 0.000032511 0.000046936 9 6 -0.000084873 0.000045939 0.000131727 10 6 -0.000049217 0.000039244 0.000080774 11 1 -0.000005022 0.000006950 0.000006418 12 1 0.000002050 0.000018357 0.000019594 13 1 -0.000000386 0.000006146 0.000013455 14 16 0.000102774 -0.000020827 0.000071884 15 8 -0.000166526 0.000107339 0.000317018 16 8 0.000147974 0.000237760 -0.000044097 17 1 -0.000005766 -0.000025988 -0.000015943 18 1 -0.000002813 0.000003890 -0.000021428 19 1 0.000056528 -0.000142941 0.000090842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317018 RMS 0.000090228 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 = 0.220046521 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 11.68480 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.356920 1.839556 0.018300 2 6 0 -0.729135 0.804238 0.031517 3 6 0 -0.534961 -0.456516 0.627791 4 6 0 0.789795 -0.794395 1.208274 5 1 0 -2.120193 2.080302 -1.025633 6 1 0 0.342138 2.440944 0.952516 7 6 0 -1.967460 1.110962 -0.552229 8 6 0 -1.581893 -1.392529 0.633207 9 6 0 -2.811822 -1.073990 0.056586 10 6 0 -3.006075 0.178924 -0.536323 11 1 0 -1.431198 -2.372392 1.082390 12 1 0 -3.620150 -1.803889 0.062464 13 1 0 -3.964112 0.423490 -0.991223 14 16 0 2.082271 -0.290200 0.004561 15 8 0 1.698137 1.335903 -0.059230 16 8 0 1.800947 -0.991259 -1.243168 17 1 0 0.964628 -0.255748 2.158091 18 1 0 0.892540 -1.869490 1.436707 19 1 0 0.277601 2.518463 -0.856925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500525 0.000000 3 C 2.537495 1.408100 0.000000 4 C 2.922519 2.499506 1.485295 0.000000 5 H 2.698860 2.163550 3.417926 4.660714 0.000000 6 H 1.111147 2.162099 3.044672 3.276161 3.179027 7 C 2.501818 1.402957 2.429298 3.785791 1.089522 8 C 3.818833 2.432080 1.404356 2.512643 3.886139 9 C 4.304782 2.804631 2.427271 3.791597 3.405747 10 C 3.791443 2.428562 2.804523 4.289475 2.153939 11 H 4.697889 3.418801 2.163442 2.727404 4.974431 12 H 5.393860 3.893745 3.413707 4.666859 4.303576 13 H 4.657864 3.414095 3.892903 5.377794 2.479163 14 S 2.740965 3.017040 2.695549 1.836745 4.933689 15 O 1.434761 2.486474 2.944739 2.640041 4.008455 16 O 3.419068 3.354094 3.040214 2.659088 4.985694 17 H 3.055866 2.917999 2.151951 1.105830 5.010923 18 H 4.006968 3.428296 2.165317 1.103888 5.544415 19 H 1.110506 2.177479 3.422739 3.937311 2.443330 6 7 8 9 10 6 H 0.000000 7 C 3.060613 0.000000 8 C 4.301090 2.796675 0.000000 9 C 4.806758 2.420252 1.395236 0.000000 10 C 4.306264 1.395590 2.421891 1.399667 0.000000 11 H 5.131257 3.885011 1.088396 2.155051 3.407298 12 H 5.874566 3.406698 2.156259 1.089119 2.160365 13 H 5.137318 2.156839 3.407589 2.160583 1.088385 14 S 3.374290 4.321296 3.877683 4.956731 5.138473 15 O 2.020762 3.705435 4.322315 5.114756 4.867836 16 O 4.327721 4.370083 3.889139 4.793103 4.997641 17 H 3.018784 4.220293 3.178414 4.398570 4.818225 18 H 4.372325 4.584601 2.644981 4.032351 4.825769 19 H 1.812250 2.667245 4.579746 4.825428 4.044596 11 12 13 14 15 11 H 0.000000 12 H 2.480918 0.000000 13 H 4.304936 2.487927 0.000000 14 S 4.223944 5.900188 6.169254 0.000000 15 O 4.984725 6.177158 5.810523 1.672076 0.000000 16 O 4.214558 5.635009 5.941456 1.458579 2.613037 17 H 3.373025 5.273384 5.888295 2.426521 2.826287 18 H 2.403790 4.717756 5.894037 2.441447 3.627859 19 H 5.531853 5.892407 4.732766 3.447837 2.013129 16 17 18 19 16 O 0.000000 17 H 3.578961 0.000000 18 H 2.962807 1.769111 0.000000 19 H 3.845506 4.154344 4.989292 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9668108 0.7901232 0.6608217 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5730553032 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= -0.000346 -0.000228 -0.000541 Rot= 1.000000 0.000283 -0.000063 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.771703689808E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.67D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.47D-04 Max=7.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=7.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.88D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.03D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000128284 0.000018708 -0.000200457 2 6 0.000025664 -0.000011602 -0.000079800 3 6 -0.000024083 -0.000048241 -0.000051849 4 6 -0.000016562 -0.000092483 -0.000073855 5 1 -0.000002099 -0.000006799 -0.000003633 6 1 0.000015237 -0.000086503 -0.000204587 7 6 -0.000031772 -0.000044195 -0.000024752 8 6 -0.000049439 0.000029090 0.000038910 9 6 -0.000069585 0.000039061 0.000112438 10 6 -0.000040229 0.000036282 0.000070968 11 1 -0.000003993 0.000006052 0.000005247 12 1 0.000002501 0.000015824 0.000016507 13 1 0.000000467 0.000005469 0.000012028 14 16 0.000085717 -0.000020621 0.000060039 15 8 -0.000194742 0.000113120 0.000279569 16 8 0.000124302 0.000214572 -0.000031718 17 1 -0.000005215 -0.000023811 -0.000015782 18 1 -0.000002332 0.000005300 -0.000019406 19 1 0.000057879 -0.000149221 0.000110136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279569 RMS 0.000084973 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 = 0.262538839 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 11.95056 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.357115 1.836314 0.001537 2 6 0 -0.728580 0.800453 0.024900 3 6 0 -0.535819 -0.459074 0.623715 4 6 0 0.788550 -0.801698 1.202540 5 1 0 -2.120917 2.077581 -1.029540 6 1 0 0.329368 2.459420 0.921301 7 6 0 -1.968996 1.109074 -0.554115 8 6 0 -1.586130 -1.391556 0.636553 9 6 0 -2.817743 -1.071033 0.064968 10 6 0 -3.010627 0.180782 -0.530774 11 1 0 -1.436557 -2.370490 1.088187 12 1 0 -3.628418 -1.798211 0.077012 13 1 0 -3.969982 0.427295 -0.981826 14 16 0 2.085149 -0.290317 0.007392 15 8 0 1.700749 1.336062 -0.043765 16 8 0 1.807669 -0.980176 -1.247587 17 1 0 0.961662 -0.269795 2.156673 18 1 0 0.889799 -1.878517 1.423825 19 1 0 0.286450 2.494316 -0.890422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500763 0.000000 3 C 2.540324 1.407886 0.000000 4 C 2.930470 2.501081 1.485390 0.000000 5 H 2.694804 2.163678 3.417661 4.662341 0.000000 6 H 1.111304 2.162166 3.058547 3.305273 3.155230 7 C 2.499684 1.403259 2.429067 3.786944 1.089549 8 C 3.820811 2.431957 1.404579 2.511450 3.885458 9 C 4.305394 2.805114 2.427729 3.791037 3.405479 10 C 3.790228 2.429095 2.804806 4.289917 2.153648 11 H 4.700561 3.418580 2.163463 2.724938 4.973777 12 H 5.394437 3.894205 3.414138 4.665775 4.303346 13 H 4.655760 3.414590 3.893184 5.378243 2.478864 14 S 2.740200 3.017806 2.697741 1.836044 4.936918 15 O 1.434453 2.488620 2.944534 2.637309 4.015810 16 O 3.405442 3.349988 3.043889 2.659621 4.983093 17 H 3.073400 2.923492 2.151334 1.106010 5.016415 18 H 4.013306 3.428268 2.165036 1.103974 5.543836 19 H 1.110652 2.176527 3.419246 3.936534 2.447128 6 7 8 9 10 6 H 0.000000 7 C 3.046763 0.000000 8 C 4.310479 2.795966 0.000000 9 C 4.806424 2.420021 1.395104 0.000000 10 C 4.296077 1.395444 2.421589 1.399698 0.000000 11 H 5.145325 3.884329 1.088419 2.154818 3.407011 12 H 5.874038 3.406510 2.156246 1.089095 2.160436 13 H 5.122093 2.156780 3.407362 2.160651 1.088383 14 S 3.388075 4.325468 3.884181 4.964996 5.145725 15 O 2.018408 3.712009 4.325079 5.120810 4.875337 16 O 4.326693 4.371392 3.903472 4.808898 5.007757 17 H 3.061789 4.223554 3.171807 4.393304 4.817102 18 H 4.402761 4.583738 2.643322 4.030434 4.824365 19 H 1.812567 2.668152 4.575829 4.822913 4.043822 11 12 13 14 15 11 H 0.000000 12 H 2.480773 0.000000 13 H 4.304741 2.488107 0.000000 14 S 4.230561 5.909605 6.177226 0.000000 15 O 4.986234 6.183710 5.819192 1.671971 0.000000 16 O 4.232472 5.654625 5.952550 1.458722 2.612581 17 H 3.362445 5.265917 5.887038 2.425294 2.822579 18 H 2.401379 4.715362 5.892486 2.440803 3.625600 19 H 5.527203 5.889644 4.732667 3.434467 2.014602 16 17 18 19 16 O 0.000000 17 H 3.579016 0.000000 18 H 2.964109 1.769242 0.000000 19 H 3.809694 4.169053 4.984118 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9721120 0.7881541 0.6593717 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5165214927 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= -0.000322 -0.000240 -0.000569 Rot= 1.000000 0.000290 -0.000062 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.772091146939E-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=6.13D-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 0.000134398 0.000024569 -0.000184814 2 6 0.000026767 -0.000000585 -0.000070461 3 6 -0.000020407 -0.000043079 -0.000045495 4 6 -0.000014299 -0.000083711 -0.000065924 5 1 -0.000001880 -0.000005780 -0.000002732 6 1 0.000021113 -0.000099289 -0.000211268 7 6 -0.000027763 -0.000038247 -0.000018041 8 6 -0.000042420 0.000026496 0.000033368 9 6 -0.000059131 0.000034402 0.000099013 10 6 -0.000034268 0.000034323 0.000064124 11 1 -0.000003332 0.000005359 0.000004440 12 1 0.000002593 0.000013902 0.000014349 13 1 0.000000996 0.000004987 0.000011018 14 16 0.000074092 -0.000019882 0.000052255 15 8 -0.000217037 0.000118071 0.000249209 16 8 0.000108926 0.000198333 -0.000022694 17 1 -0.000004862 -0.000022294 -0.000015809 18 1 -0.000002004 0.000006357 -0.000018027 19 1 0.000058518 -0.000153935 0.000127490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249209 RMS 0.000082198 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 = 0.301055866 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 12.21633 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001395 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.070919 2.040094 0.556346 2 6 0 -0.805930 1.011806 0.374723 3 6 0 -0.531282 -0.326056 0.904028 4 6 0 0.625317 -0.610890 1.579975 5 1 0 -2.154041 2.181335 -0.882328 6 1 0 0.847671 2.051242 1.313122 7 6 0 -1.980010 1.183240 -0.479137 8 6 0 -1.470084 -1.393660 0.560483 9 6 0 -2.556655 -1.162907 -0.211490 10 6 0 -2.820297 0.158541 -0.748009 11 1 0 -1.256490 -2.385541 0.957912 12 1 0 -3.260979 -1.957545 -0.457893 13 1 0 -3.703007 0.286604 -1.370848 14 16 0 2.028584 -0.271030 -0.276214 15 8 0 1.741549 1.136392 -0.436713 16 8 0 1.777362 -1.375379 -1.139862 17 1 0 1.205106 0.140950 2.102469 18 1 0 0.860331 -1.616613 1.904116 19 1 0 -0.006592 2.972421 0.010744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363534 0.000000 3 C 2.466210 1.464742 0.000000 4 C 2.895322 2.476740 1.369583 0.000000 5 H 2.653333 2.182975 3.480147 4.645889 0.000000 6 H 1.084518 2.166891 2.778564 2.684697 3.721183 7 C 2.452087 1.461824 2.507973 3.774463 1.090433 8 C 3.763691 2.502374 1.462583 2.458210 3.915366 9 C 4.213422 2.852729 2.459031 3.693103 3.434542 10 C 3.687914 2.458915 2.864201 4.228922 2.133925 11 H 4.637835 3.476361 2.184104 2.660366 5.004842 12 H 5.302012 3.941771 3.459455 4.590172 4.305320 13 H 4.585991 3.459189 3.950980 5.314813 2.495587 14 S 3.141162 3.178657 2.819382 2.351616 4.886289 15 O 2.143326 2.676490 3.016968 2.892403 4.057844 16 O 4.177861 3.829624 3.257054 3.051092 5.307774 17 H 2.698819 2.790656 2.160880 1.083706 4.935185 18 H 3.976325 3.467572 2.145298 1.082487 5.592416 19 H 1.083016 2.148355 3.457340 3.962563 2.456609 6 7 8 9 10 6 H 0.000000 7 C 3.458526 0.000000 8 C 4.219692 2.825110 0.000000 9 C 4.923884 2.430753 1.352711 0.000000 10 C 4.613520 1.352177 2.438146 1.450374 0.000000 11 H 4.923283 3.914689 1.089679 2.133720 3.439187 12 H 6.007318 3.392029 2.135969 1.090063 2.180868 13 H 5.570127 2.137247 3.396950 2.181585 1.087890 14 S 3.051802 4.269064 3.768426 4.671622 4.890682 15 O 2.167462 3.722095 4.208342 4.879760 4.675846 16 O 4.315459 4.593575 3.665708 4.437423 4.862605 17 H 2.097628 4.230369 3.448099 4.604920 4.932484 18 H 3.715184 4.646139 2.699239 4.044432 4.871546 19 H 1.809565 2.708418 4.637530 4.863449 4.050995 11 12 13 14 15 11 H 0.000000 12 H 2.491116 0.000000 13 H 4.306846 2.462738 0.000000 14 S 4.097064 5.554891 5.861767 0.000000 15 O 4.830862 5.882021 5.589090 1.445332 0.000000 16 O 3.824310 5.117507 5.731490 1.424284 2.608581 17 H 3.708453 5.559231 6.014542 2.550682 2.779589 18 H 2.442844 4.762407 5.930571 2.815892 3.719551 19 H 5.582753 5.925809 4.773457 3.839825 2.574338 16 17 18 19 16 O 0.000000 17 H 3.624837 0.000000 18 H 3.188251 1.802010 0.000000 19 H 4.838362 3.723003 5.039409 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6487354 0.8073851 0.6867675 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6978080254 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= 0.012936 0.005899 0.008284 Rot= 0.999984 -0.005554 -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) = -0.553461200428E-02 A.U. after 18 cycles NFock= 17 Conv=0.80D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=3.77D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.52D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.12D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.04D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.00D-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=2.00D-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 -0.000864828 0.000835123 0.000961738 2 6 -0.000465317 -0.000011625 0.000171604 3 6 -0.000351360 0.000119929 0.000084450 4 6 -0.000616367 0.000090634 0.001207475 5 1 -0.000019875 -0.000000657 -0.000011157 6 1 -0.000149640 0.000059308 -0.000107835 7 6 -0.000114250 0.000091111 0.000047434 8 6 0.000061912 -0.000032276 0.000015467 9 6 -0.000049492 -0.000013502 -0.000111126 10 6 -0.000066519 -0.000146041 -0.000079138 11 1 0.000002023 -0.000008020 -0.000010790 12 1 0.000004373 -0.000005322 -0.000012931 13 1 0.000004679 -0.000016308 -0.000018186 14 16 0.001137354 -0.000572079 -0.001530330 15 8 0.001656898 -0.000077290 -0.000836170 16 8 0.000204787 -0.000366822 -0.000119700 17 1 -0.000071985 -0.000055022 -0.000004955 18 1 -0.000089178 0.000013787 0.000135964 19 1 -0.000213218 0.000095073 0.000218187 ------------------------------------------------------------------- Cartesian Forces: Max 0.001656898 RMS 0.000467605 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 = 0.000003448 at pt 16 Maximum DWI gradient std dev = 0.076251297 at pt 19 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 0.26572 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055117 2.048527 0.567949 2 6 0 -0.808554 1.015317 0.377325 3 6 0 -0.532303 -0.325745 0.907205 4 6 0 0.614005 -0.609670 1.593888 5 1 0 -2.157314 2.181474 -0.883004 6 1 0 0.847744 2.052709 1.307491 7 6 0 -1.983058 1.183583 -0.479285 8 6 0 -1.470743 -1.394428 0.559758 9 6 0 -2.556309 -1.164150 -0.212159 10 6 0 -2.820735 0.158282 -0.749167 11 1 0 -1.256229 -2.386369 0.956708 12 1 0 -3.260305 -1.958616 -0.459845 13 1 0 -3.702735 0.284393 -1.373523 14 16 0 2.033709 -0.272258 -0.283480 15 8 0 1.757648 1.132551 -0.444058 16 8 0 1.779300 -1.378771 -1.141047 17 1 0 1.204563 0.143437 2.101619 18 1 0 0.850432 -1.614371 1.919450 19 1 0 -0.031550 2.986444 0.033816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360070 0.000000 3 C 2.469277 1.468174 0.000000 4 C 2.903605 2.478766 1.366078 0.000000 5 H 2.649111 2.183462 3.483053 4.648192 0.000000 6 H 1.084066 2.164420 2.778813 2.687921 3.720917 7 C 2.449282 1.463405 2.511000 3.776048 1.090477 8 C 3.765934 2.505723 1.464061 2.455900 3.916634 9 C 4.213004 2.855208 2.460183 3.690548 3.435466 10 C 3.684881 2.460155 2.866143 4.228132 2.133388 11 H 4.641020 3.479592 2.184649 2.657147 5.006165 12 H 5.301470 3.944136 3.460793 4.587783 4.305346 13 H 4.582896 3.460636 3.952927 5.314049 2.495566 14 S 3.166355 3.189510 2.829313 2.377797 4.893354 15 O 2.182150 2.697000 3.032559 2.914872 4.076744 16 O 4.199981 3.838502 3.263082 3.070716 5.314025 17 H 2.702358 2.790341 2.159504 1.083383 4.935969 18 H 3.984458 3.470683 2.144097 1.082272 5.595420 19 H 1.082818 2.146410 3.461814 3.972732 2.451002 6 7 8 9 10 6 H 0.000000 7 C 3.458524 0.000000 8 C 4.221047 2.826344 0.000000 9 C 4.923930 2.431424 1.351790 0.000000 10 C 4.612639 1.351215 2.438580 1.451594 0.000000 11 H 4.924953 3.915982 1.089739 2.133138 3.439904 12 H 6.007518 3.391925 2.135516 1.090016 2.181327 13 H 5.569707 2.136701 3.396734 2.182048 1.087955 14 S 3.056661 4.276942 3.775116 4.676412 4.895698 15 O 2.177737 3.741219 4.220874 4.892733 4.690829 16 O 4.317196 4.599882 3.668209 4.439189 4.865842 17 H 2.098399 4.231300 3.449583 4.605161 4.932568 18 H 3.717792 4.648778 2.699072 4.043802 4.872503 19 H 1.807558 2.705912 4.641113 4.864395 4.048594 11 12 13 14 15 11 H 0.000000 12 H 2.491168 0.000000 13 H 4.306778 2.462040 0.000000 14 S 4.102587 5.558911 5.865564 0.000000 15 O 4.840288 5.893675 5.603486 1.440654 0.000000 16 O 3.824953 5.118385 5.733486 1.422854 2.606338 17 H 3.710287 5.560105 6.014819 2.559099 2.786525 18 H 2.441489 4.762111 5.931298 2.838012 3.735611 19 H 5.587368 5.926397 4.770669 3.871060 2.620402 16 17 18 19 16 O 0.000000 17 H 3.627991 0.000000 18 H 3.207014 1.802355 0.000000 19 H 4.869761 3.726455 5.049851 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6396073 0.8037626 0.6844541 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3053440822 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= -0.000392 0.000183 0.000272 Rot= 1.000000 -0.000032 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) = -0.585132604965E-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=3.32D-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 -0.001666479 0.001155392 0.001449822 2 6 -0.000533049 0.000215869 0.000315582 3 6 -0.000347098 0.000139569 0.000271175 4 6 -0.001195455 0.000186489 0.001783434 5 1 -0.000035824 0.000000233 -0.000007914 6 1 -0.000112282 0.000059275 -0.000098454 7 6 -0.000306086 0.000087226 0.000048491 8 6 -0.000001186 -0.000062206 -0.000033753 9 6 -0.000010797 -0.000095269 -0.000141708 10 6 -0.000084009 -0.000131490 -0.000138538 11 1 0.000003535 -0.000008983 -0.000014319 12 1 0.000008837 -0.000010963 -0.000022760 13 1 0.000005692 -0.000024898 -0.000028850 14 16 0.001770766 -0.000642694 -0.002445458 15 8 0.002651515 -0.000391305 -0.001230297 16 8 0.000329786 -0.000592836 -0.000201348 17 1 -0.000063470 -0.000022944 0.000004091 18 1 -0.000125979 0.000025249 0.000191653 19 1 -0.000288419 0.000114286 0.000299148 ------------------------------------------------------------------- Cartesian Forces: Max 0.002651515 RMS 0.000733701 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 = 0.000001792 at pt 14 Maximum DWI gradient std dev = 0.039921202 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 0.53142 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039800 2.056662 0.579442 2 6 0 -0.811613 1.018650 0.380099 3 6 0 -0.533730 -0.325153 0.910345 4 6 0 0.602834 -0.608006 1.607711 5 1 0 -2.160958 2.181625 -0.883302 6 1 0 0.846629 2.054956 1.302946 7 6 0 -1.986312 1.183950 -0.479120 8 6 0 -1.471384 -1.395032 0.559096 9 6 0 -2.555975 -1.165391 -0.213037 10 6 0 -2.821276 0.157845 -0.750373 11 1 0 -1.255834 -2.387042 0.955453 12 1 0 -3.259349 -1.959899 -0.462157 13 1 0 -3.702403 0.282066 -1.376442 14 16 0 2.039037 -0.273693 -0.290918 15 8 0 1.773861 1.129160 -0.451187 16 8 0 1.781312 -1.382457 -1.142347 17 1 0 1.202965 0.146118 2.101896 18 1 0 0.839781 -1.611608 1.935627 19 1 0 -0.056817 3.000120 0.057282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357244 0.000000 3 C 2.472141 1.471118 0.000000 4 C 2.911152 2.480666 1.363123 0.000000 5 H 2.645480 2.183901 3.485538 4.650348 0.000000 6 H 1.083714 2.162254 2.779289 2.691409 3.720390 7 C 2.446897 1.464752 2.513563 3.777519 1.090513 8 C 3.768061 2.508625 1.465336 2.453851 3.917715 9 C 4.212802 2.857384 2.461191 3.688344 3.436249 10 C 3.682345 2.461239 2.867776 4.227484 2.132926 11 H 4.643981 3.482399 2.185144 2.654253 5.007293 12 H 5.301138 3.946208 3.461958 4.585676 4.305350 13 H 4.580257 3.461887 3.954567 5.313424 2.495509 14 S 3.191399 3.201034 2.839861 2.404004 4.900965 15 O 2.220231 2.718074 3.048569 2.937364 4.095999 16 O 4.221962 3.847910 3.269687 3.090534 5.320834 17 H 2.705735 2.790058 2.158240 1.083087 4.936666 18 H 3.991919 3.473474 2.143059 1.082076 5.598160 19 H 1.082635 2.144797 3.465921 3.982154 2.445821 6 7 8 9 10 6 H 0.000000 7 C 3.458318 0.000000 8 C 4.222429 2.827400 0.000000 9 C 4.924079 2.432020 1.351022 0.000000 10 C 4.611797 1.350420 2.438923 1.452608 0.000000 11 H 4.926707 3.917089 1.089792 2.132643 3.440480 12 H 6.007803 3.391857 2.135146 1.089971 2.181700 13 H 5.569197 2.136247 3.396529 2.182417 1.088016 14 S 3.063469 4.285274 3.781928 4.681381 4.901017 15 O 2.189484 3.760676 4.233655 4.906033 4.706192 16 O 4.320752 4.606659 3.670844 4.441034 4.869290 17 H 2.099752 4.232048 3.450727 4.605279 4.932554 18 H 3.720755 4.651123 2.698745 4.043145 4.873284 19 H 1.805887 2.703544 4.644371 4.865218 4.046365 11 12 13 14 15 11 H 0.000000 12 H 2.491213 0.000000 13 H 4.306690 2.461426 0.000000 14 S 4.108024 5.562868 5.869528 0.000000 15 O 4.849883 5.905557 5.618108 1.436663 0.000000 16 O 3.825468 5.119018 5.735553 1.421518 2.604991 17 H 3.711727 5.560748 6.014978 2.569205 2.794732 18 H 2.440008 4.761673 5.931883 2.861072 3.752491 19 H 5.591589 5.926872 4.767985 3.902781 2.666536 16 17 18 19 16 O 0.000000 17 H 3.632648 0.000000 18 H 3.226904 1.802539 0.000000 19 H 4.901511 3.729990 5.059654 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6304804 0.8000392 0.6820633 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9055396028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= -0.000425 0.000194 0.000307 Rot= 1.000000 -0.000033 0.000039 -0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.627711070729E-02 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-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=2.27D-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 -0.002030773 0.001286138 0.001705397 2 6 -0.000631760 0.000320969 0.000415418 3 6 -0.000400308 0.000182942 0.000372986 4 6 -0.001492493 0.000302803 0.002085878 5 1 -0.000049093 0.000000972 -0.000002213 6 1 -0.000110446 0.000064999 -0.000081849 7 6 -0.000442811 0.000090030 0.000092968 8 6 -0.000033638 -0.000057370 -0.000050826 9 6 0.000008012 -0.000141032 -0.000187731 10 6 -0.000109850 -0.000149321 -0.000177932 11 1 0.000005933 -0.000007857 -0.000017108 12 1 0.000014616 -0.000016785 -0.000032461 13 1 0.000006974 -0.000031083 -0.000037569 14 16 0.002189866 -0.000766832 -0.003005953 15 8 0.003221684 -0.000469354 -0.001407384 16 8 0.000411045 -0.000772207 -0.000266992 17 1 -0.000070866 -0.000003479 0.000018833 18 1 -0.000153097 0.000040060 0.000229822 19 1 -0.000332995 0.000126407 0.000346715 ------------------------------------------------------------------- Cartesian Forces: Max 0.003221684 RMS 0.000887552 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 = 0.000001225 at pt 14 Maximum DWI gradient std dev = 0.022602681 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 0.79715 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025012 2.064396 0.590797 2 6 0 -0.815161 1.021847 0.383071 3 6 0 -0.535602 -0.324252 0.913499 4 6 0 0.591811 -0.605771 1.621360 5 1 0 -2.165129 2.181822 -0.883078 6 1 0 0.844297 2.057756 1.299663 7 6 0 -1.989875 1.184351 -0.478583 8 6 0 -1.472030 -1.395457 0.558507 9 6 0 -2.555627 -1.166665 -0.214170 10 6 0 -2.821952 0.157222 -0.751634 11 1 0 -1.255300 -2.387537 0.954171 12 1 0 -3.258030 -1.961453 -0.464939 13 1 0 -3.702047 0.279595 -1.379611 14 16 0 2.044577 -0.275337 -0.298547 15 8 0 1.790250 1.126188 -0.458019 16 8 0 1.783413 -1.386456 -1.143770 17 1 0 1.200313 0.149220 2.103189 18 1 0 0.828552 -1.608161 1.952507 19 1 0 -0.081985 3.013256 0.080917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354972 0.000000 3 C 2.474685 1.473598 0.000000 4 C 2.917724 2.482353 1.360655 0.000000 5 H 2.642502 2.184282 3.487614 4.652269 0.000000 6 H 1.083403 2.160335 2.779785 2.694738 3.719730 7 C 2.444959 1.465880 2.515687 3.778809 1.090541 8 C 3.769982 2.511099 1.466423 2.452081 3.918607 9 C 4.212770 2.859284 2.462071 3.686480 3.436901 10 C 3.680305 2.462183 2.869126 4.226942 2.132534 11 H 4.646606 3.484792 2.185581 2.651726 5.008224 12 H 5.300981 3.948013 3.462965 4.583862 4.305345 13 H 4.578099 3.462960 3.955927 5.312901 2.495421 14 S 3.216197 3.213315 2.851100 2.430176 4.909270 15 O 2.257502 2.739797 3.065033 2.959688 4.115831 16 O 4.243710 3.857947 3.276959 3.110519 5.328372 17 H 2.708609 2.789699 2.157068 1.082795 4.937151 18 H 3.998451 3.475899 2.142167 1.081892 5.600593 19 H 1.082479 2.143491 3.469570 3.990529 2.441323 6 7 8 9 10 6 H 0.000000 7 C 3.457965 0.000000 8 C 4.223667 2.828273 0.000000 9 C 4.924232 2.432543 1.350392 0.000000 10 C 4.610990 1.349779 2.439175 1.453435 0.000000 11 H 4.928315 3.918005 1.089836 2.132228 3.440926 12 H 6.008073 3.391826 2.134851 1.089928 2.182003 13 H 5.568627 2.135877 3.396333 2.182705 1.088070 14 S 3.072176 4.294171 3.788896 4.686519 4.906680 15 O 2.202746 3.780628 4.246703 4.919683 4.722025 16 O 4.326072 4.614024 3.673654 4.442941 4.872997 17 H 2.101169 4.232533 3.451592 4.605300 4.932413 18 H 3.723627 4.653155 2.698362 4.042533 4.873925 19 H 1.804528 2.701477 4.647265 4.865975 4.044440 11 12 13 14 15 11 H 0.000000 12 H 2.491254 0.000000 13 H 4.306588 2.460909 0.000000 14 S 4.113378 5.566715 5.873699 0.000000 15 O 4.859621 5.917660 5.633061 1.433312 0.000000 16 O 3.825871 5.119333 5.737736 1.420280 2.604550 17 H 3.712871 5.561209 6.014984 2.580962 2.803975 18 H 2.438553 4.761199 5.932366 2.884854 3.769903 19 H 5.595337 5.927305 4.765594 3.934603 2.712332 16 17 18 19 16 O 0.000000 17 H 3.638825 0.000000 18 H 3.247745 1.802582 0.000000 19 H 4.933258 3.733172 5.068474 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6214192 0.7962066 0.6795894 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4996032099 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= -0.000453 0.000205 0.000339 Rot= 1.000000 -0.000033 0.000045 -0.000060 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.675815005633E-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=3.73D-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 -0.002163381 0.001291237 0.001794925 2 6 -0.000711278 0.000375444 0.000482818 3 6 -0.000451419 0.000226051 0.000434310 4 6 -0.001622385 0.000414393 0.002183260 5 1 -0.000060186 0.000002020 0.000005875 6 1 -0.000110146 0.000068483 -0.000058694 7 6 -0.000546346 0.000091403 0.000148322 8 6 -0.000054442 -0.000038187 -0.000054803 9 6 0.000025661 -0.000170581 -0.000232387 10 6 -0.000133576 -0.000166593 -0.000200766 11 1 0.000008169 -0.000005453 -0.000018135 12 1 0.000020856 -0.000021713 -0.000041082 13 1 0.000007454 -0.000034827 -0.000042969 14 16 0.002422125 -0.000855847 -0.003293207 15 8 0.003500349 -0.000481316 -0.001437925 16 8 0.000459337 -0.000884297 -0.000313381 17 1 -0.000078478 0.000013648 0.000033488 18 1 -0.000167052 0.000053500 0.000247675 19 1 -0.000345262 0.000122635 0.000362673 ------------------------------------------------------------------- Cartesian Forces: Max 0.003500349 RMS 0.000959275 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 = 0.000000839 at pt 33 Maximum DWI gradient std dev = 0.015884391 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 1.06289 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010697 2.071719 0.601984 2 6 0 -0.819197 1.024958 0.386255 3 6 0 -0.537896 -0.323049 0.916715 4 6 0 0.580942 -0.602955 1.634758 5 1 0 -2.169902 2.182100 -0.882256 6 1 0 0.840870 2.060949 1.297599 7 6 0 -1.993789 1.184794 -0.477671 8 6 0 -1.472684 -1.395713 0.557987 9 6 0 -2.555228 -1.167988 -0.215570 10 6 0 -2.822770 0.156437 -0.752943 11 1 0 -1.254636 -2.387848 0.952894 12 1 0 -3.256308 -1.963286 -0.468233 13 1 0 -3.701708 0.276986 -1.382974 14 16 0 2.050310 -0.277171 -0.306329 15 8 0 1.806839 1.123512 -0.464540 16 8 0 1.785606 -1.390703 -1.145322 17 1 0 1.196723 0.152826 2.105339 18 1 0 0.816982 -1.604033 1.969790 19 1 0 -0.106688 3.025675 0.104343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353133 0.000000 3 C 2.476878 1.475684 0.000000 4 C 2.923300 2.483797 1.358577 0.000000 5 H 2.640107 2.184606 3.489343 4.653927 0.000000 6 H 1.083136 2.158621 2.780201 2.697707 3.719031 7 C 2.443411 1.466828 2.517445 3.779900 1.090562 8 C 3.771662 2.513203 1.467352 2.450567 3.919332 9 C 4.212845 2.860946 2.462847 3.684906 3.437446 10 C 3.678678 2.463008 2.870246 4.226470 2.132199 11 H 4.648864 3.486823 2.185959 2.649552 5.008983 12 H 5.300938 3.949590 3.463844 4.582309 4.305337 13 H 4.576360 3.463886 3.957059 5.312447 2.495317 14 S 3.240730 3.226341 2.862997 2.456216 4.918322 15 O 2.294057 2.762179 3.081913 2.981705 4.136372 16 O 4.265178 3.868610 3.284896 3.130592 5.336682 17 H 2.710883 2.789229 2.155966 1.082515 4.937393 18 H 4.004016 3.477968 2.141397 1.081720 5.602719 19 H 1.082339 2.142431 3.472728 3.997744 2.437591 6 7 8 9 10 6 H 0.000000 7 C 3.457532 0.000000 8 C 4.224698 2.828985 0.000000 9 C 4.924347 2.433000 1.349870 0.000000 10 C 4.610222 1.349260 2.439352 1.454115 0.000000 11 H 4.929682 3.918754 1.089875 2.131878 3.441266 12 H 6.008285 3.391821 2.134615 1.089886 2.182256 13 H 5.568035 2.135574 3.396145 2.182934 1.088119 14 S 3.082553 4.303654 3.796006 4.691777 4.912676 15 O 2.217436 3.801145 4.259968 4.933618 4.738322 16 O 4.332932 4.621988 3.676648 4.444871 4.876960 17 H 2.102382 4.232762 3.452246 4.605247 4.932152 18 H 3.726192 4.654896 2.697991 4.041996 4.874457 19 H 1.803447 2.699766 4.649775 4.866672 4.042842 11 12 13 14 15 11 H 0.000000 12 H 2.491293 0.000000 13 H 4.306481 2.460479 0.000000 14 S 4.118649 5.570403 5.878092 0.000000 15 O 4.869435 5.929906 5.648382 1.430461 0.000000 16 O 3.826209 5.119296 5.740060 1.419131 2.604840 17 H 3.713801 5.561536 6.014846 2.594157 2.814028 18 H 2.437221 4.760747 5.932776 2.909017 3.787517 19 H 5.598575 5.927704 4.763567 3.966116 2.757434 16 17 18 19 16 O 0.000000 17 H 3.646377 0.000000 18 H 3.269200 1.802535 0.000000 19 H 4.964558 3.735790 5.076146 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6124919 0.7922759 0.6770396 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0900938139 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= -0.000474 0.000213 0.000363 Rot= 1.000000 -0.000034 0.000050 -0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.725823552438E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.94D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.47D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.80D-08 Max=8.54D-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 -0.002151501 0.001223673 0.001776572 2 6 -0.000771732 0.000397450 0.000525184 3 6 -0.000495521 0.000264067 0.000469122 4 6 -0.001639959 0.000509908 0.002146679 5 1 -0.000069421 0.000003335 0.000014936 6 1 -0.000110634 0.000069255 -0.000034844 7 6 -0.000623365 0.000092930 0.000204212 8 6 -0.000066634 -0.000014076 -0.000050825 9 6 0.000043860 -0.000188731 -0.000272507 10 6 -0.000154271 -0.000179774 -0.000210355 11 1 0.000009990 -0.000002615 -0.000017847 12 1 0.000027052 -0.000025583 -0.000048472 13 1 0.000007074 -0.000036712 -0.000045399 14 16 0.002518485 -0.000913933 -0.003380390 15 8 0.003583504 -0.000465170 -0.001380785 16 8 0.000483333 -0.000937794 -0.000345564 17 1 -0.000084653 0.000028010 0.000045434 18 1 -0.000170070 0.000064407 0.000249698 19 1 -0.000335537 0.000111354 0.000355152 ------------------------------------------------------------------- Cartesian Forces: Max 0.003583504 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= -0.0002779480 Current lowest Hessian eigenvalue = 0.0000111079 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000564 at pt 67 Maximum DWI gradient std dev = 0.012449457 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 1.32863 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003194 2.078636 0.612963 2 6 0 -0.823723 1.028023 0.389663 3 6 0 -0.540601 -0.321554 0.920036 4 6 0 0.570240 -0.599565 1.647839 5 1 0 -2.175350 2.182492 -0.880770 6 1 0 0.836447 2.064415 1.296697 7 6 0 -1.998097 1.185291 -0.476381 8 6 0 -1.473349 -1.395809 0.557536 9 6 0 -2.554745 -1.169372 -0.217248 10 6 0 -2.823738 0.155510 -0.754288 11 1 0 -1.253851 -2.387977 0.951648 12 1 0 -3.254140 -1.965406 -0.472084 13 1 0 -3.701431 0.274245 -1.386472 14 16 0 2.056221 -0.279187 -0.314221 15 8 0 1.823651 1.121030 -0.470747 16 8 0 1.787892 -1.395137 -1.147016 17 1 0 1.192296 0.156991 2.108207 18 1 0 0.805293 -1.599245 1.987190 19 1 0 -0.130642 3.037277 0.127226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351635 0.000000 3 C 2.478712 1.477434 0.000000 4 C 2.927892 2.484992 1.356818 0.000000 5 H 2.638236 2.184878 3.490781 4.655316 0.000000 6 H 1.082908 2.157077 2.780465 2.700177 3.718363 7 C 2.442207 1.467624 2.518900 3.780791 1.090577 8 C 3.773088 2.514987 1.468145 2.449290 3.919919 9 C 4.212983 2.862399 2.463532 3.683581 3.437905 10 C 3.677399 2.463730 2.871179 4.226044 2.131915 11 H 4.650751 3.488538 2.186282 2.647718 5.009601 12 H 5.300967 3.950969 3.464612 4.580991 4.305330 13 H 4.574989 3.464685 3.958005 5.312039 2.495208 14 S 3.264994 3.240112 2.875530 2.482027 4.928188 15 O 2.329978 2.785236 3.099195 3.003313 4.157743 16 O 4.286328 3.879899 3.293503 3.150686 5.345802 17 H 2.712502 2.788623 2.154922 1.082252 4.937375 18 H 4.008611 3.479702 2.140734 1.081559 5.604548 19 H 1.082209 2.141573 3.475393 4.003763 2.434654 6 7 8 9 10 6 H 0.000000 7 C 3.457066 0.000000 8 C 4.225478 2.829562 0.000000 9 C 4.924388 2.433402 1.349438 0.000000 10 C 4.609492 1.348838 2.439473 1.454676 0.000000 11 H 4.930740 3.919364 1.089908 2.131582 3.441524 12 H 6.008406 3.391836 2.134426 1.089846 2.182469 13 H 5.567444 2.135326 3.395968 2.183118 1.088163 14 S 3.094410 4.313756 3.803245 4.697110 4.919007 15 O 2.233473 3.822292 4.273412 4.947783 4.755087 16 O 4.341138 4.630558 3.679835 4.446789 4.881176 17 H 2.103198 4.232742 3.452743 4.605138 4.931776 18 H 3.728291 4.656374 2.697685 4.041559 4.874909 19 H 1.802605 2.698440 4.651911 4.867323 4.041585 11 12 13 14 15 11 H 0.000000 12 H 2.491331 0.000000 13 H 4.306376 2.460125 0.000000 14 S 4.123833 5.573885 5.882735 0.000000 15 O 4.879278 5.942226 5.664108 1.428004 0.000000 16 O 3.826529 5.118870 5.742547 1.418059 2.605708 17 H 3.714583 5.561768 6.014573 2.608596 2.824709 18 H 2.436087 4.760367 5.933137 2.933235 3.805050 19 H 5.601308 5.928090 4.761949 3.997021 2.801577 16 17 18 19 16 O 0.000000 17 H 3.655175 0.000000 18 H 3.290959 1.802438 0.000000 19 H 4.995073 3.737713 5.082596 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6037488 0.7882561 0.6744173 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6788231433 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= -0.000488 0.000219 0.000379 Rot= 1.000000 -0.000033 0.000054 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.775383146276E-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 -0.002056113 0.001119416 0.001689316 2 6 -0.000812775 0.000400295 0.000548110 3 6 -0.000528903 0.000293810 0.000486459 4 6 -0.001586002 0.000583004 0.002026804 5 1 -0.000076909 0.000004745 0.000023937 6 1 -0.000110021 0.000067603 -0.000013140 7 6 -0.000679007 0.000094677 0.000254411 8 6 -0.000072839 0.000009441 -0.000042853 9 6 0.000062869 -0.000198824 -0.000305696 10 6 -0.000171276 -0.000186984 -0.000209342 11 1 0.000011340 0.000000172 -0.000016704 12 1 0.000032854 -0.000028314 -0.000054497 13 1 0.000005957 -0.000037185 -0.000045345 14 16 0.002519020 -0.000945267 -0.003323345 15 8 0.003537996 -0.000442478 -0.001275810 16 8 0.000489151 -0.000943127 -0.000367971 17 1 -0.000088390 0.000039623 0.000053847 18 1 -0.000164678 0.000072133 0.000240053 19 1 -0.000312273 0.000097260 0.000331768 ------------------------------------------------------------------- Cartesian Forces: Max 0.003537996 RMS 0.000955581 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 = 0.000000368 at pt 33 Maximum DWI gradient std dev = 0.010552983 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 1.59438 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016706 2.085172 0.623687 2 6 0 -0.828741 1.031077 0.393300 3 6 0 -0.543706 -0.319776 0.923494 4 6 0 0.559725 -0.595624 1.660545 5 1 0 -2.181537 2.183020 -0.878569 6 1 0 0.831125 2.068071 1.296863 7 6 0 -2.002834 1.185854 -0.474707 8 6 0 -1.474024 -1.395758 0.557153 9 6 0 -2.554150 -1.170828 -0.219215 10 6 0 -2.824867 0.154461 -0.755652 11 1 0 -1.252949 -2.387931 0.950449 12 1 0 -3.251490 -1.967814 -0.476528 13 1 0 -3.701258 0.271377 -1.390044 14 16 0 2.062302 -0.281383 -0.322167 15 8 0 1.840701 1.118655 -0.476642 16 8 0 1.790267 -1.399690 -1.148871 17 1 0 1.187126 0.161740 2.111669 18 1 0 0.793686 -1.593841 2.004441 19 1 0 -0.153658 3.048028 0.149278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350407 0.000000 3 C 2.480200 1.478903 0.000000 4 C 2.931555 2.485941 1.355321 0.000000 5 H 2.636824 2.185104 3.491978 4.656445 0.000000 6 H 1.082716 2.155676 2.780536 2.702072 3.717775 7 C 2.441301 1.468294 2.520108 3.781491 1.090587 8 C 3.774265 2.516498 1.468821 2.448229 3.920399 9 C 4.213151 2.863667 2.464134 3.682468 3.438297 10 C 3.676410 2.464358 2.871955 4.225647 2.131675 11 H 4.652282 3.489983 2.186554 2.646203 5.010107 12 H 5.301038 3.952171 3.465283 4.579885 4.305330 13 H 4.573936 3.465373 3.958795 5.311662 2.495103 14 S 3.288997 3.254623 2.888671 2.507515 4.938930 15 O 2.365341 2.808984 3.116867 3.024437 4.180049 16 O 4.307131 3.891802 3.302777 3.170737 5.355754 17 H 2.713465 2.787878 2.153926 1.082009 4.937103 18 H 4.012276 3.481126 2.140165 1.081407 5.606102 19 H 1.082087 2.140882 3.477593 4.008621 2.432488 6 7 8 9 10 6 H 0.000000 7 C 3.456601 0.000000 8 C 4.225990 2.830034 0.000000 9 C 4.924332 2.433757 1.349078 0.000000 10 C 4.608796 1.348495 2.439551 1.455143 0.000000 11 H 4.931463 3.919864 1.089937 2.131332 3.441723 12 H 6.008414 3.391868 2.134275 1.089808 2.182652 13 H 5.566873 2.135123 3.395804 2.183267 1.088202 14 S 3.107570 4.324509 3.810595 4.702482 4.925676 15 O 2.250767 3.844123 4.287004 4.962128 4.772320 16 O 4.350510 4.639736 3.683223 4.448662 4.885638 17 H 2.103508 4.232493 3.453120 4.604986 4.931295 18 H 3.729835 4.657618 2.697479 4.041236 4.875305 19 H 1.801962 2.697499 4.653704 4.867945 4.040666 11 12 13 14 15 11 H 0.000000 12 H 2.491370 0.000000 13 H 4.306279 2.459834 0.000000 14 S 4.128920 5.577119 5.887658 0.000000 15 O 4.889111 5.954553 5.680272 1.425860 0.000000 16 O 3.826869 5.118020 5.745213 1.417057 2.607009 17 H 3.715269 5.561931 6.014176 2.624090 2.835878 18 H 2.435200 4.760096 5.933472 2.957201 3.822257 19 H 5.603567 5.928479 4.760752 4.027123 2.844595 16 17 18 19 16 O 0.000000 17 H 3.665101 0.000000 18 H 3.312739 1.802320 0.000000 19 H 5.024563 3.738896 5.087832 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5952276 0.7841560 0.6717246 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2671438809 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= -0.000497 0.000224 0.000388 Rot= 1.000000 -0.000032 0.000056 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.823024850661E-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 -0.001916487 0.001002204 0.001560561 2 6 -0.000835506 0.000391900 0.000555636 3 6 -0.000550307 0.000314315 0.000491053 4 6 -0.001488906 0.000631494 0.001859902 5 1 -0.000082690 0.000006025 0.000032154 6 1 -0.000107827 0.000064360 0.000004737 7 6 -0.000716844 0.000096260 0.000296084 8 6 -0.000074700 0.000029732 -0.000033698 9 6 0.000081687 -0.000202913 -0.000330558 10 6 -0.000184545 -0.000188179 -0.000199955 11 1 0.000012289 0.000002647 -0.000015143 12 1 0.000037999 -0.000029903 -0.000059038 13 1 0.000004315 -0.000036609 -0.000043387 14 16 0.002455132 -0.000955944 -0.003165501 15 8 0.003410359 -0.000421795 -0.001149348 16 8 0.000481326 -0.000911801 -0.000384170 17 1 -0.000089580 0.000048425 0.000058871 18 1 -0.000153516 0.000076523 0.000222654 19 1 -0.000282200 0.000083259 0.000299146 ------------------------------------------------------------------- Cartesian Forces: Max 0.003410359 RMS 0.000912676 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 = 0.009171802 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 1.86013 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029884 2.091369 0.634104 2 6 0 -0.834250 1.034147 0.397166 3 6 0 -0.547195 -0.317727 0.927107 4 6 0 0.549416 -0.591170 1.672827 5 1 0 -2.188516 2.183703 -0.875619 6 1 0 0.825002 2.071874 1.297972 7 6 0 -2.008029 1.186492 -0.472647 8 6 0 -1.474706 -1.395571 0.556833 9 6 0 -2.553418 -1.172359 -0.221469 10 6 0 -2.826166 0.153305 -0.757013 11 1 0 -1.251929 -2.387719 0.949300 12 1 0 -3.248331 -1.970507 -0.481586 13 1 0 -3.701231 0.268392 -1.393627 14 16 0 2.068544 -0.283765 -0.330107 15 8 0 1.857999 1.116314 -0.482237 16 8 0 1.792723 -1.404297 -1.150914 17 1 0 1.181303 0.167065 2.115622 18 1 0 0.782336 -1.587885 2.021306 19 1 0 -0.175642 3.057948 0.170274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349394 0.000000 3 C 2.481372 1.480135 0.000000 4 C 2.934374 2.486664 1.354041 0.000000 5 H 2.635807 2.185291 3.492980 4.657335 0.000000 6 H 1.082557 2.154401 2.780407 2.703381 3.717296 7 C 2.440647 1.468857 2.521115 3.782019 1.090592 8 C 3.775213 2.517778 1.469396 2.447360 3.920796 9 C 4.213330 2.864772 2.464661 3.681538 3.438636 10 C 3.675662 2.464902 2.872601 4.225271 2.131474 11 H 4.653490 3.491199 2.186780 2.644981 5.010531 12 H 5.301132 3.953219 3.465866 4.578968 4.305337 13 H 4.573153 3.465964 3.959455 5.311308 2.495006 14 S 3.312758 3.269867 2.902384 2.532586 4.950610 15 O 2.400219 2.833427 3.134914 3.045028 4.203374 16 O 4.327570 3.904298 3.312706 3.190689 5.366544 17 H 2.713819 2.787001 2.152974 1.081790 4.936601 18 H 4.015090 3.482274 2.139679 1.081263 5.607407 19 H 1.081970 2.140331 3.479372 4.012410 2.431020 6 7 8 9 10 6 H 0.000000 7 C 3.456162 0.000000 8 C 4.226242 2.830426 0.000000 9 C 4.924173 2.434074 1.348777 0.000000 10 C 4.608134 1.348216 2.439601 1.455535 0.000000 11 H 4.931854 3.920281 1.089962 2.131121 3.441878 12 H 6.008304 3.391912 2.134154 1.089773 2.182810 13 H 5.566331 2.134958 3.395656 2.183389 1.088238 14 S 3.121870 4.335945 3.818035 4.707859 4.932694 15 O 2.269212 3.866677 4.300716 4.976608 4.790020 16 O 4.360882 4.649511 3.686810 4.450462 4.890339 17 H 2.103283 4.232045 3.453409 4.604802 4.930723 18 H 3.730801 4.658659 2.697388 4.041035 4.875663 19 H 1.801480 2.696913 4.655193 4.868550 4.040061 11 12 13 14 15 11 H 0.000000 12 H 2.491410 0.000000 13 H 4.306194 2.459594 0.000000 14 S 4.133890 5.580072 5.892899 0.000000 15 O 4.898898 5.966831 5.696898 1.423971 0.000000 16 O 3.827261 5.116719 5.748072 1.416119 2.608614 17 H 3.715891 5.562046 6.013671 2.640461 2.847431 18 H 2.434577 4.759952 5.933793 2.980638 3.838942 19 H 5.605405 5.928887 4.759957 4.056328 2.886418 16 17 18 19 16 O 0.000000 17 H 3.676040 0.000000 18 H 3.334301 1.802199 0.000000 19 H 5.052883 3.739369 5.091936 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5869570 0.7799848 0.6689619 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8560603782 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= -0.000502 0.000228 0.000390 Rot= 1.000000 -0.000031 0.000058 -0.000071 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.867894737189E-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=5.80D-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 -0.001758007 0.000886767 0.001409825 2 6 -0.000841651 0.000376994 0.000550742 3 6 -0.000559571 0.000325925 0.000485178 4 6 -0.001368526 0.000656182 0.001671347 5 1 -0.000086813 0.000006976 0.000039156 6 1 -0.000104099 0.000060384 0.000018104 7 6 -0.000739578 0.000097128 0.000328293 8 6 -0.000073139 0.000045871 -0.000025426 9 6 0.000098878 -0.000202211 -0.000346400 10 6 -0.000194419 -0.000184222 -0.000184126 11 1 0.000012959 0.000004701 -0.000013525 12 1 0.000042282 -0.000030402 -0.000061981 13 1 0.000002340 -0.000035284 -0.000040071 14 16 0.002350324 -0.000951511 -0.002941220 15 8 0.003233149 -0.000405789 -0.001017885 16 8 0.000463495 -0.000854612 -0.000396378 17 1 -0.000088508 0.000054499 0.000061062 18 1 -0.000138948 0.000077799 0.000200827 19 1 -0.000250168 0.000070804 0.000262478 ------------------------------------------------------------------- Cartesian Forces: Max 0.003233149 RMS 0.000856405 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 = 0.000000132 at pt 33 Maximum DWI gradient std dev = 0.008101251 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 2.12588 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042773 2.097278 0.644157 2 6 0 -0.840235 1.037257 0.401253 3 6 0 -0.551046 -0.315421 0.930876 4 6 0 0.539336 -0.586256 1.684642 5 1 0 -2.196327 2.184548 -0.871899 6 1 0 0.818175 2.075816 1.299867 7 6 0 -2.013703 1.187211 -0.470198 8 6 0 -1.475384 -1.395260 0.556565 9 6 0 -2.552537 -1.173965 -0.224005 10 6 0 -2.827649 0.152060 -0.758343 11 1 0 -1.250781 -2.387351 0.948193 12 1 0 -3.244651 -1.973472 -0.487256 13 1 0 -3.701392 0.265298 -1.397157 14 16 0 2.074944 -0.286338 -0.337971 15 8 0 1.875551 1.113943 -0.487545 16 8 0 1.795249 -1.408893 -1.153173 17 1 0 1.174912 0.172936 2.119977 18 1 0 0.771379 -1.581458 2.037586 19 1 0 -0.196585 3.067097 0.190054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348553 0.000000 3 C 2.482270 1.481171 0.000000 4 C 2.936464 2.487187 1.352941 0.000000 5 H 2.635116 2.185446 3.493822 4.658016 0.000000 6 H 1.082427 2.153239 2.780096 2.704151 3.716936 7 C 2.440199 1.469333 2.521959 3.782398 1.090594 8 C 3.775959 2.518863 1.469885 2.446659 3.921134 9 C 4.213508 2.865733 2.465120 3.680763 3.438933 10 C 3.675108 2.465370 2.873138 4.224912 2.131307 11 H 4.654420 3.492224 2.186967 2.644016 5.010893 12 H 5.301237 3.954130 3.466372 4.578216 4.305352 13 H 4.572592 3.466470 3.960006 5.310970 2.494922 14 S 3.336305 3.285822 2.916616 2.557148 4.963277 15 O 2.434680 2.858555 3.153312 3.065052 4.227779 16 O 4.347638 3.917354 3.323258 3.210490 5.378160 17 H 2.713650 2.786016 2.152065 1.081594 4.935905 18 H 4.017162 3.483181 2.139267 1.081129 5.608492 19 H 1.081858 2.139894 3.480789 4.015267 2.430145 6 7 8 9 10 6 H 0.000000 7 C 3.455761 0.000000 8 C 4.226261 2.830757 0.000000 9 C 4.923918 2.434360 1.348525 0.000000 10 C 4.607505 1.347989 2.439632 1.455866 0.000000 11 H 4.931949 3.920635 1.089984 2.130944 3.442003 12 H 6.008086 3.391967 2.134056 1.089740 2.182948 13 H 5.565824 2.134823 3.395525 2.183491 1.088270 14 S 3.137157 4.348088 3.825537 4.713221 4.940074 15 O 2.288686 3.889983 4.314514 4.991187 4.808185 16 O 4.372102 4.659864 3.690587 4.452167 4.895269 17 H 2.102569 4.231433 3.453630 4.604592 4.930077 18 H 3.731230 4.659527 2.697413 4.040948 4.875993 19 H 1.801128 2.696632 4.656424 4.869144 4.039728 11 12 13 14 15 11 H 0.000000 12 H 2.491450 0.000000 13 H 4.306124 2.459395 0.000000 14 S 4.138711 5.582723 5.898494 0.000000 15 O 4.908601 5.979013 5.714007 1.422293 0.000000 16 O 3.827718 5.114957 5.751131 1.415243 2.610404 17 H 3.716468 5.562127 6.013077 2.657537 2.859294 18 H 2.434209 4.759937 5.934109 3.003313 3.854954 19 H 5.606881 5.929316 4.759515 4.084628 2.927064 16 17 18 19 16 O 0.000000 17 H 3.687887 0.000000 18 H 3.355448 1.802089 0.000000 19 H 5.079976 3.739222 5.095036 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5789596 0.7757519 0.6661294 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4463446359 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= -0.000504 0.000232 0.000386 Rot= 1.000000 -0.000030 0.000058 -0.000073 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.909560810021E-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 -0.001596655 0.000781243 0.001251097 2 6 -0.000833315 0.000358485 0.000535698 3 6 -0.000557177 0.000329610 0.000470114 4 6 -0.001238584 0.000660003 0.001478322 5 1 -0.000089362 0.000007466 0.000044722 6 1 -0.000099185 0.000056337 0.000026989 7 6 -0.000749505 0.000096785 0.000351056 8 6 -0.000068665 0.000057867 -0.000019554 9 6 0.000113087 -0.000197598 -0.000353067 10 6 -0.000201517 -0.000176255 -0.000163501 11 1 0.000013483 0.000006315 -0.000012134 12 1 0.000045553 -0.000029912 -0.000063269 13 1 0.000000184 -0.000033450 -0.000035858 14 16 0.002221657 -0.000936314 -0.002677750 15 8 0.003029177 -0.000394305 -0.000890950 16 8 0.000438673 -0.000781189 -0.000405720 17 1 -0.000085646 0.000058054 0.000061077 18 1 -0.000122904 0.000076474 0.000177182 19 1 -0.000219301 0.000060385 0.000225546 ------------------------------------------------------------------- Cartesian Forces: Max 0.003029177 RMS 0.000793459 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 = 0.007248688 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 2.39163 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.055423 2.102960 0.653795 2 6 0 -0.846677 1.040422 0.405539 3 6 0 -0.555225 -0.312872 0.934785 4 6 0 0.529505 -0.580941 1.695958 5 1 0 -2.204995 2.185553 -0.867408 6 1 0 0.810737 2.079917 1.302375 7 6 0 -2.019871 1.188013 -0.467363 8 6 0 -1.476044 -1.394835 0.556330 9 6 0 -2.551501 -1.175642 -0.226800 10 6 0 -2.829333 0.150740 -0.759611 11 1 0 -1.249486 -2.386842 0.947098 12 1 0 -3.240457 -1.976689 -0.493504 13 1 0 -3.701783 0.262109 -1.400566 14 16 0 2.081498 -0.289112 -0.345692 15 8 0 1.893355 1.111489 -0.492580 16 8 0 1.797832 -1.413418 -1.155677 17 1 0 1.168033 0.179300 2.124662 18 1 0 0.760916 -1.574644 2.053125 19 1 0 -0.216553 3.075564 0.208522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347850 0.000000 3 C 2.482942 1.482043 0.000000 4 C 2.937953 2.487545 1.351993 0.000000 5 H 2.634680 2.185577 3.494534 4.658522 0.000000 6 H 1.082322 2.152181 2.779643 2.704471 3.716686 7 C 2.439914 1.469736 2.522670 3.782654 1.090593 8 C 3.776538 2.519786 1.470299 2.446100 3.921425 9 C 4.213679 2.866569 2.465517 3.680118 3.439197 10 C 3.674705 2.465772 2.873583 4.224567 2.131169 11 H 4.655119 3.493091 2.187122 2.643270 5.011210 12 H 5.301347 3.954924 3.466810 4.577606 4.305374 13 H 4.572207 3.466903 3.960467 5.310649 2.494848 14 S 3.359675 3.302456 2.931296 2.581120 4.976965 15 O 2.468791 2.884345 3.172022 3.084494 4.253303 16 O 4.367340 3.930923 3.334384 3.230092 5.390576 17 H 2.713073 2.784955 2.151199 1.081421 4.935064 18 H 4.018620 3.483887 2.138921 1.081002 5.609387 19 H 1.081752 2.139550 3.481904 4.017349 2.429742 6 7 8 9 10 6 H 0.000000 7 C 3.455402 0.000000 8 C 4.226092 2.831042 0.000000 9 C 4.923585 2.434619 1.348313 0.000000 10 C 4.606910 1.347803 2.439650 1.456148 0.000000 11 H 4.931802 3.920942 1.090003 2.130795 3.442106 12 H 6.007779 3.392028 2.133977 1.089710 2.183069 13 H 5.565353 2.134712 3.395412 2.183576 1.088300 14 S 3.153293 4.360955 3.833063 4.718554 4.947834 15 O 2.309065 3.914055 4.328363 5.005832 4.826813 16 O 4.384035 4.670769 3.694534 4.453769 4.900420 17 H 2.101467 4.230701 3.453797 4.604365 4.929379 18 H 3.731210 4.660248 2.697539 4.040962 4.876302 19 H 1.800875 2.696595 4.657441 4.869727 4.039616 11 12 13 14 15 11 H 0.000000 12 H 2.491491 0.000000 13 H 4.306069 2.459228 0.000000 14 S 4.143336 5.585067 5.904485 0.000000 15 O 4.918175 5.991066 5.731619 1.420794 0.000000 16 O 3.828233 5.112740 5.754401 1.414428 2.612274 17 H 3.717007 5.562182 6.012421 2.675159 2.871415 18 H 2.434066 4.760037 5.934419 3.025038 3.870187 19 H 5.608059 5.929764 4.759362 4.112084 2.966622 16 17 18 19 16 O 0.000000 17 H 3.700543 0.000000 18 H 3.376034 1.801994 0.000000 19 H 5.105853 3.738585 5.097297 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5712541 0.7714672 0.6632272 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0386175356 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= -0.000504 0.000236 0.000378 Rot= 1.000000 -0.000028 0.000058 -0.000075 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.947874529123E-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 -0.001441989 0.000689074 0.001094262 2 6 -0.000812873 0.000338173 0.000512425 3 6 -0.000544193 0.000326670 0.000446902 4 6 -0.001108315 0.000647125 0.001291882 5 1 -0.000090449 0.000007427 0.000048785 6 1 -0.000093512 0.000052604 0.000031933 7 6 -0.000748655 0.000094930 0.000364843 8 6 -0.000061550 0.000066145 -0.000017036 9 6 0.000123288 -0.000189766 -0.000350953 10 6 -0.000206609 -0.000165443 -0.000139456 11 1 0.000014011 0.000007517 -0.000011170 12 1 0.000047723 -0.000028573 -0.000062931 13 1 -0.000002064 -0.000031299 -0.000031100 14 16 0.002081031 -0.000913550 -0.002396626 15 8 0.002814336 -0.000386141 -0.000773330 16 8 0.000409462 -0.000699482 -0.000412397 17 1 -0.000081519 0.000059453 0.000059520 18 1 -0.000106806 0.000073209 0.000153616 19 1 -0.000191318 0.000051927 0.000190830 ------------------------------------------------------------------- Cartesian Forces: Max 0.002814336 RMS 0.000728480 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 = 0.006577512 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 2.65739 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.067882 2.108477 0.662975 2 6 0 -0.853545 1.043655 0.409994 3 6 0 -0.559688 -0.310098 0.938798 4 6 0 0.519940 -0.575285 1.706750 5 1 0 -2.214528 2.186707 -0.862164 6 1 0 0.802772 2.084211 1.305322 7 6 0 -2.026537 1.188895 -0.464151 8 6 0 -1.476664 -1.394309 0.556098 9 6 0 -2.550317 -1.177381 -0.229824 10 6 0 -2.831237 0.149360 -0.760778 11 1 0 -1.248010 -2.386205 0.945970 12 1 0 -3.235779 -1.980132 -0.500268 13 1 0 -3.702454 0.258838 -1.403780 14 16 0 2.088200 -0.292094 -0.353203 15 8 0 1.911407 1.108909 -0.497352 16 8 0 1.800459 -1.417817 -1.158452 17 1 0 1.160743 0.186097 2.129614 18 1 0 0.751012 -1.567530 2.067812 19 1 0 -0.235658 3.083447 0.225644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347260 0.000000 3 C 2.483437 1.482779 0.000000 4 C 2.938975 2.487771 1.351173 0.000000 5 H 2.634437 2.185688 3.495140 4.658888 0.000000 6 H 1.082237 2.151222 2.779092 2.704451 3.716531 7 C 2.439749 1.470080 2.523271 3.782815 1.090589 8 C 3.776982 2.520573 1.470652 2.445655 3.921682 9 C 4.213838 2.867299 2.465859 3.679581 3.439433 10 C 3.674417 2.466117 2.873951 4.224238 2.131054 11 H 4.655637 3.493825 2.187249 2.642701 5.011490 12 H 5.301455 3.955617 3.467188 4.577111 4.305400 13 H 4.571952 3.467275 3.960851 5.310345 2.494784 14 S 3.382905 3.319722 2.946337 2.604427 4.991690 15 O 2.502615 2.910755 3.190991 3.103346 4.279963 16 O 4.386689 3.944947 3.346011 3.249457 5.403749 17 H 2.712212 2.783856 2.150380 1.081270 4.934130 18 H 4.019600 3.484430 2.138630 1.080884 5.610124 19 H 1.081653 2.139280 3.482777 4.018821 2.429691 6 7 8 9 10 6 H 0.000000 7 C 3.455085 0.000000 8 C 4.225785 2.831291 0.000000 9 C 4.923196 2.434854 1.348133 0.000000 10 C 4.606347 1.347651 2.439660 1.456389 0.000000 11 H 4.931476 3.921210 1.090019 2.130670 3.442192 12 H 6.007406 3.392094 2.133913 1.089682 2.183176 13 H 5.564915 2.134620 3.395314 2.183647 1.088327 14 S 3.170151 4.374551 3.840568 4.723854 4.955992 15 O 2.330219 3.938897 4.342221 5.020526 4.845906 16 O 4.396563 4.682190 3.698617 4.455268 4.905792 17 H 2.100104 4.229891 3.453918 4.604127 4.928653 18 H 3.730855 4.660847 2.697744 4.041055 4.876591 19 H 1.800698 2.696737 4.658282 4.870293 4.039669 11 12 13 14 15 11 H 0.000000 12 H 2.491531 0.000000 13 H 4.306027 2.459086 0.000000 14 S 4.147704 5.587115 5.910914 0.000000 15 O 4.927568 6.002975 5.749754 1.419452 0.000000 16 O 3.828777 5.110097 5.757899 1.413674 2.614137 17 H 3.717505 5.562215 6.011726 2.693181 2.883753 18 H 2.434101 4.760229 5.934722 3.045673 3.884573 19 H 5.608995 5.930220 4.759423 4.138799 3.005231 16 17 18 19 16 O 0.000000 17 H 3.713914 0.000000 18 H 3.395958 1.801917 0.000000 19 H 5.130582 3.737603 5.098891 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5638572 0.7671406 0.6602553 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6334221512 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= -0.000504 0.000239 0.000366 Rot= 1.000000 -0.000027 0.000057 -0.000077 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.982871375260E-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 -0.001299082 0.000610689 0.000946014 2 6 -0.000782850 0.000317132 0.000482651 3 6 -0.000522213 0.000318477 0.000416784 4 6 -0.000983657 0.000622178 0.001118541 5 1 -0.000090219 0.000006868 0.000051380 6 1 -0.000087488 0.000049327 0.000033760 7 6 -0.000738859 0.000091521 0.000370389 8 6 -0.000052005 0.000071248 -0.000018269 9 6 0.000128927 -0.000179355 -0.000340976 10 6 -0.000210493 -0.000152864 -0.000113130 11 1 0.000014635 0.000008364 -0.000010747 12 1 0.000048766 -0.000026563 -0.000061102 13 1 -0.000004367 -0.000028984 -0.000026051 14 16 0.001936486 -0.000885356 -0.002114324 15 8 0.002599477 -0.000379834 -0.000666776 16 8 0.000378035 -0.000615813 -0.000416154 17 1 -0.000076583 0.000059153 0.000056902 18 1 -0.000091585 0.000068699 0.000131379 19 1 -0.000166925 0.000045112 0.000159728 ------------------------------------------------------------------- Cartesian Forces: Max 0.002599477 RMS 0.000664587 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 = 0.006077265 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 2.92314 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.080199 2.113888 0.671665 2 6 0 -0.860802 1.046961 0.414576 3 6 0 -0.564381 -0.307119 0.942865 4 6 0 0.510654 -0.569344 1.717002 5 1 0 -2.224916 2.187993 -0.856208 6 1 0 0.794353 2.088738 1.308546 7 6 0 -2.033699 1.189851 -0.460580 8 6 0 -1.477216 -1.393689 0.555832 9 6 0 -2.549001 -1.179168 -0.233034 10 6 0 -2.833386 0.147935 -0.761803 11 1 0 -1.246309 -2.385457 0.944743 12 1 0 -3.230665 -1.983766 -0.507458 13 1 0 -3.703457 0.255501 -1.406718 14 16 0 2.095043 -0.295290 -0.360445 15 8 0 1.929702 1.106171 -0.501865 16 8 0 1.803115 -1.422048 -1.161516 17 1 0 1.153107 0.193267 2.134782 18 1 0 0.741703 -1.560190 2.081575 19 1 0 -0.254044 3.090851 0.241438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346762 0.000000 3 C 2.483798 1.483404 0.000000 4 C 2.939654 2.487899 1.350462 0.000000 5 H 2.634331 2.185784 3.495658 4.659147 0.000000 6 H 1.082170 2.150354 2.778491 2.704204 3.716450 7 C 2.439669 1.470375 2.523781 3.782903 1.090584 8 C 3.777323 2.521248 1.470951 2.445299 3.921907 9 C 4.213986 2.867937 2.466156 3.679131 3.439644 10 C 3.674212 2.466415 2.874257 4.223927 2.130958 11 H 4.656017 3.494451 2.187355 2.642266 5.011740 12 H 5.301559 3.956223 3.467514 4.576710 4.305430 13 H 4.571791 3.467594 3.961172 5.310059 2.494728 14 S 3.406034 3.337561 2.961637 2.627010 5.007447 15 O 2.536212 2.937734 3.210153 3.121605 4.307755 16 O 4.405708 3.959358 3.358053 3.268550 5.417623 17 H 2.711187 2.782756 2.149608 1.081138 4.933152 18 H 4.020225 3.484845 2.138388 1.080775 5.610728 19 H 1.081561 2.139069 3.483462 4.019835 2.429880 6 7 8 9 10 6 H 0.000000 7 C 3.454806 0.000000 8 C 4.225389 2.831509 0.000000 9 C 4.922773 2.435069 1.347980 0.000000 10 C 4.605817 1.347524 2.439665 1.456597 0.000000 11 H 4.931033 3.921446 1.090034 2.130563 3.442265 12 H 6.006991 3.392163 2.133860 1.089657 2.183271 13 H 5.564505 2.134544 3.395229 2.183708 1.088352 14 S 3.187620 4.388870 3.847997 4.729124 4.964569 15 O 2.352030 3.964500 4.356044 5.035258 4.865469 16 O 4.409583 4.694088 3.702791 4.456678 4.911391 17 H 2.098614 4.229044 3.453999 4.603881 4.927918 18 H 3.730284 4.661344 2.698002 4.041203 4.876858 19 H 1.800579 2.696999 4.658980 4.870832 4.039833 11 12 13 14 15 11 H 0.000000 12 H 2.491568 0.000000 13 H 4.305997 2.458967 0.000000 14 S 4.151741 5.588893 5.917826 0.000000 15 O 4.936719 6.014743 5.768439 1.418249 0.000000 16 O 3.829291 5.107080 5.761652 1.412982 2.615923 17 H 3.717957 5.562226 6.011015 2.711474 2.896274 18 H 2.434265 4.760485 5.935012 3.065121 3.898075 19 H 5.609739 5.930670 4.759630 4.164904 3.043058 16 17 18 19 16 O 0.000000 17 H 3.727912 0.000000 18 H 3.415160 1.801858 0.000000 19 H 5.154263 3.736417 5.099980 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5567853 0.7627823 0.6572144 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2312707827 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= -0.000504 0.000243 0.000352 Rot= 1.000000 -0.000025 0.000055 -0.000080 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.101470005209E-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 -0.001170030 0.000544726 0.000810472 2 6 -0.000745741 0.000296069 0.000448070 3 6 -0.000493193 0.000306343 0.000381316 4 6 -0.000868054 0.000589572 0.000961568 5 1 -0.000088835 0.000005853 0.000052616 6 1 -0.000081435 0.000046484 0.000033357 7 6 -0.000721790 0.000086724 0.000368626 8 6 -0.000040334 0.000073730 -0.000023106 9 6 0.000129907 -0.000167010 -0.000324465 10 6 -0.000213838 -0.000139429 -0.000085504 11 1 0.000015415 0.000008924 -0.000010902 12 1 0.000048728 -0.000024081 -0.000058032 13 1 -0.000006704 -0.000026625 -0.000020900 14 16 0.001793210 -0.000853153 -0.001842936 15 8 0.002391706 -0.000374140 -0.000571271 16 8 0.000346177 -0.000534742 -0.000416517 17 1 -0.000071267 0.000057619 0.000053611 18 1 -0.000077768 0.000063562 0.000111182 19 1 -0.000146152 0.000039573 0.000132817 ------------------------------------------------------------------- Cartesian Forces: Max 0.002391706 RMS 0.000603766 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 = 0.005746495 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 3.18889 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092419 2.119244 0.679849 2 6 0 -0.868405 1.050340 0.419235 3 6 0 -0.569246 -0.303954 0.946924 4 6 0 0.501655 -0.563166 1.726703 5 1 0 -2.236132 2.189384 -0.849597 6 1 0 0.785542 2.093535 1.311908 7 6 0 -2.041344 1.190870 -0.456677 8 6 0 -1.477668 -1.392988 0.555484 9 6 0 -2.547577 -1.180988 -0.236378 10 6 0 -2.835810 0.146480 -0.762638 11 1 0 -1.244328 -2.384617 0.943335 12 1 0 -3.225182 -1.987551 -0.514965 13 1 0 -3.704854 0.252116 -1.409294 14 16 0 2.102018 -0.298704 -0.367369 15 8 0 1.948234 1.103249 -0.506117 16 8 0 1.805790 -1.426076 -1.164877 17 1 0 1.145183 0.200757 2.140117 18 1 0 0.733002 -1.552684 2.094382 19 1 0 -0.271857 3.097871 0.255962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346339 0.000000 3 C 2.484065 1.483935 0.000000 4 C 2.940093 2.487959 1.349843 0.000000 5 H 2.634318 2.185871 3.496102 4.659328 0.000000 6 H 1.082116 2.149573 2.777880 2.703831 3.716424 7 C 2.439647 1.470631 2.524216 3.782940 1.090578 8 C 3.777586 2.521828 1.471207 2.445011 3.922106 9 C 4.214120 2.868496 2.466412 3.678752 3.439832 10 C 3.674066 2.466671 2.874509 4.223635 2.130876 11 H 4.656295 3.494986 2.187443 2.641933 5.011962 12 H 5.301656 3.956755 3.467797 4.576382 4.305461 13 H 4.571693 3.467870 3.961441 5.309792 2.494678 14 S 3.429094 3.355902 2.977087 2.648818 5.024208 15 O 2.569635 2.965220 3.229436 3.139270 4.336656 16 O 4.424421 3.974087 3.370409 3.287342 5.432134 17 H 2.710098 2.781683 2.148886 1.081025 4.932172 18 H 4.020606 3.485162 2.138185 1.080673 5.611224 19 H 1.081476 2.138904 3.484004 4.020521 2.430223 6 7 8 9 10 6 H 0.000000 7 C 3.454560 0.000000 8 C 4.224943 2.831700 0.000000 9 C 4.922334 2.435265 1.347849 0.000000 10 C 4.605318 1.347419 2.439663 1.456777 0.000000 11 H 4.930523 3.921654 1.090047 2.130470 3.442326 12 H 6.006550 3.392231 2.133817 1.089635 2.183356 13 H 5.564120 2.134480 3.395156 2.183760 1.088376 14 S 3.205603 4.403891 3.855291 4.734376 4.973587 15 O 2.374391 3.990846 4.369783 5.050031 4.885518 16 O 4.423012 4.706421 3.706998 4.458025 4.917233 17 H 2.097112 4.228193 3.454045 4.603632 4.927193 18 H 3.729603 4.661757 2.698290 4.041386 4.877103 19 H 1.800502 2.697330 4.659561 4.871338 4.040063 11 12 13 14 15 11 H 0.000000 12 H 2.491603 0.000000 13 H 4.305974 2.458865 0.000000 14 S 4.155358 5.590443 5.925266 0.000000 15 O 4.945560 6.026389 5.787708 1.417171 0.000000 16 O 3.829696 5.103756 5.765697 1.412352 2.617583 17 H 3.718361 5.562216 6.010309 2.729924 2.908941 18 H 2.434513 4.760779 5.935286 3.083324 3.910673 19 H 5.610334 5.931102 4.759923 4.190530 3.080273 16 17 18 19 16 O 0.000000 17 H 3.742456 0.000000 18 H 3.433609 1.801816 0.000000 19 H 5.177016 3.735145 5.100705 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5500546 0.7584018 0.6541057 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8326781041 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= -0.000505 0.000247 0.000337 Rot= 1.000000 -0.000023 0.000052 -0.000082 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.104357288277E-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 -0.001055017 0.000489102 0.000689656 2 6 -0.000703894 0.000275418 0.000410322 3 6 -0.000459194 0.000291476 0.000342279 4 6 -0.000763196 0.000552997 0.000822006 5 1 -0.000086486 0.000004490 0.000052677 6 1 -0.000075557 0.000043963 0.000031511 7 6 -0.000698978 0.000080875 0.000360716 8 6 -0.000027066 0.000074101 -0.000030948 9 6 0.000126597 -0.000153377 -0.000303045 10 6 -0.000217068 -0.000125895 -0.000057502 11 1 0.000016350 0.000009268 -0.000011585 12 1 0.000047707 -0.000021326 -0.000054022 13 1 -0.000009069 -0.000024313 -0.000015782 14 16 0.001654442 -0.000817860 -0.001590618 15 8 0.002195327 -0.000368134 -0.000485949 16 8 0.000315235 -0.000459319 -0.000413082 17 1 -0.000065895 0.000055266 0.000049932 18 1 -0.000065564 0.000058288 0.000093321 19 1 -0.000128674 0.000034981 0.000110111 ------------------------------------------------------------------- Cartesian Forces: Max 0.002195327 RMS 0.000547162 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 = 0.005576796 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 3.45464 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.104580 2.124585 0.687521 2 6 0 -0.876310 1.053789 0.423915 3 6 0 -0.574224 -0.300624 0.950908 4 6 0 0.492951 -0.556789 1.735851 5 1 0 -2.248132 2.190853 -0.842405 6 1 0 0.776388 2.098624 1.315298 7 6 0 -2.049456 1.191941 -0.452473 8 6 0 -1.477985 -1.392217 0.555006 9 6 0 -2.546079 -1.182825 -0.239802 10 6 0 -2.838542 0.145007 -0.763234 11 1 0 -1.242003 -2.383703 0.941654 12 1 0 -3.219408 -1.991449 -0.522668 13 1 0 -3.706712 0.248699 -1.411416 14 16 0 2.109112 -0.302334 -0.373939 15 8 0 1.966994 1.100129 -0.510096 16 8 0 1.808475 -1.429880 -1.168537 17 1 0 1.137019 0.208526 2.145577 18 1 0 0.724908 -1.545056 2.106225 19 1 0 -0.289238 3.104592 0.269301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345979 0.000000 3 C 2.484266 1.484389 0.000000 4 C 2.940375 2.487974 1.349304 0.000000 5 H 2.634366 2.185950 3.496483 4.659451 0.000000 6 H 1.082073 2.148872 2.777287 2.703409 3.716438 7 C 2.439663 1.470855 2.524586 3.782942 1.090571 8 C 3.777790 2.522329 1.471426 2.444775 3.922279 9 C 4.214239 2.868989 2.466633 3.678428 3.440001 10 C 3.673958 2.466894 2.874718 4.223363 2.130806 11 H 4.656499 3.495446 2.187518 2.641672 5.012158 12 H 5.301740 3.957222 3.468041 4.576109 4.305491 13 H 4.571634 3.468110 3.961667 5.309545 2.494632 14 S 3.452110 3.374668 2.992576 2.669819 5.041926 15 O 2.602925 2.993143 3.248759 3.156336 4.366624 16 O 4.442854 3.989058 3.382974 3.305806 5.447213 17 H 2.709018 2.780662 2.148214 1.080929 4.931218 18 H 4.020826 3.485407 2.138016 1.080580 5.611631 19 H 1.081397 2.138773 3.484437 4.020983 2.430654 6 7 8 9 10 6 H 0.000000 7 C 3.454342 0.000000 8 C 4.224477 2.831866 0.000000 9 C 4.921893 2.435442 1.347735 0.000000 10 C 4.604849 1.347331 2.439658 1.456933 0.000000 11 H 4.929987 3.921837 1.090060 2.130390 3.442377 12 H 6.006097 3.392298 2.133780 1.089614 2.183432 13 H 5.563755 2.134426 3.395091 2.183806 1.088398 14 S 3.224015 4.419583 3.862389 4.739627 4.983066 15 O 2.397206 4.017912 4.383391 5.064856 4.906070 16 O 4.436775 4.719144 3.711177 4.459341 4.923343 17 H 2.095683 4.227362 3.454061 4.603380 4.926490 18 H 3.728890 4.662101 2.698588 4.041585 4.877324 19 H 1.800456 2.697695 4.660047 4.871803 4.040325 11 12 13 14 15 11 H 0.000000 12 H 2.491633 0.000000 13 H 4.305957 2.458780 0.000000 14 S 4.158468 5.591812 5.933279 0.000000 15 O 4.954022 6.037946 5.807603 1.416206 0.000000 16 O 3.829895 5.100207 5.770086 1.411782 2.619088 17 H 3.718714 5.562183 6.009621 2.748437 2.921715 18 H 2.434808 4.761089 5.935537 3.100257 3.922362 19 H 5.610812 5.931505 4.760258 4.215802 3.117037 16 17 18 19 16 O 0.000000 17 H 3.757470 0.000000 18 H 3.451297 1.801787 0.000000 19 H 5.198963 3.733875 5.101178 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5436817 0.7540083 0.6509310 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4381750643 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= -0.000506 0.000252 0.000322 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) = -0.106973187936E-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 -0.000953106 0.000441703 0.000583959 2 6 -0.000659362 0.000255461 0.000371038 3 6 -0.000422295 0.000274860 0.000301518 4 6 -0.000669517 0.000515179 0.000699476 5 1 -0.000083364 0.000002911 0.000051769 6 1 -0.000069983 0.000041645 0.000028847 7 6 -0.000671851 0.000074373 0.000347987 8 6 -0.000012830 0.000072869 -0.000040899 9 6 0.000119640 -0.000139068 -0.000278413 10 6 -0.000220342 -0.000112872 -0.000029988 11 1 0.000017390 0.000009484 -0.000012687 12 1 0.000045863 -0.000018483 -0.000049421 13 1 -0.000011408 -0.000022119 -0.000010835 14 16 0.001522129 -0.000780181 -0.001362179 15 8 0.002012559 -0.000361296 -0.000409695 16 8 0.000286156 -0.000391173 -0.000405666 17 1 -0.000060688 0.000052423 0.000046062 18 1 -0.000054995 0.000053208 0.000077836 19 1 -0.000113998 0.000031077 0.000091288 ------------------------------------------------------------------- Cartesian Forces: Max 0.002012559 RMS 0.000495308 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 = 0.005558021 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 3.72039 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.116713 2.129941 0.694686 2 6 0 -0.884470 1.057303 0.428563 3 6 0 -0.579257 -0.297150 0.954749 4 6 0 0.484544 -0.550243 1.744443 5 1 0 -2.260865 2.192368 -0.834713 6 1 0 0.766934 2.104015 1.318628 7 6 0 -2.058009 1.193051 -0.448007 8 6 0 -1.478134 -1.391385 0.554348 9 6 0 -2.544542 -1.184663 -0.243251 10 6 0 -2.841615 0.143529 -0.763546 11 1 0 -1.239274 -2.382735 0.939610 12 1 0 -3.213427 -1.995419 -0.530448 13 1 0 -3.709094 0.245267 -1.412993 14 16 0 2.116312 -0.306175 -0.380130 15 8 0 1.985976 1.096804 -0.513784 16 8 0 1.811164 -1.433449 -1.172483 17 1 0 1.128657 0.216543 2.151120 18 1 0 0.717410 -1.537337 2.117119 19 1 0 -0.306307 3.111084 0.281556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345669 0.000000 3 C 2.484421 1.484779 0.000000 4 C 2.940558 2.487960 1.348831 0.000000 5 H 2.634454 2.186024 3.496810 4.659531 0.000000 6 H 1.082038 2.148245 2.776730 2.702989 3.716484 7 C 2.439701 1.471052 2.524902 3.782920 1.090563 8 C 3.777949 2.522762 1.471615 2.444575 3.922429 9 C 4.214342 2.869422 2.466825 3.678148 3.440151 10 C 3.673876 2.467087 2.874891 4.223110 2.130745 11 H 4.656648 3.495842 2.187582 2.641464 5.012328 12 H 5.301810 3.957632 3.468253 4.575877 4.305521 13 H 4.571599 3.468318 3.961856 5.309317 2.494590 14 S 3.475095 3.393781 3.008002 2.689990 5.060538 15 O 2.636109 3.021430 3.268045 3.172798 4.397604 16 O 4.461028 4.004202 3.395645 3.323917 5.462788 17 H 2.707995 2.779705 2.147592 1.080846 4.930309 18 H 4.020945 3.485599 2.137876 1.080494 5.611964 19 H 1.081326 2.138668 3.484789 4.021294 2.431130 6 7 8 9 10 6 H 0.000000 7 C 3.454151 0.000000 8 C 4.224012 2.832010 0.000000 9 C 4.921457 2.435603 1.347637 0.000000 10 C 4.604408 1.347256 2.439649 1.457070 0.000000 11 H 4.929447 3.921996 1.090071 2.130319 3.442418 12 H 6.005640 3.392363 2.133749 1.089594 2.183502 13 H 5.563410 2.134380 3.395033 2.183845 1.088418 14 S 3.242779 4.435904 3.869234 4.744896 4.993023 15 O 2.420387 4.045665 4.396823 5.079751 4.927144 16 O 4.450809 4.732216 3.715266 4.460666 4.929750 17 H 2.094382 4.226567 3.454051 4.603127 4.925816 18 H 3.728201 4.662386 2.698883 4.041789 4.877520 19 H 1.800432 2.698069 4.660453 4.872223 4.040595 11 12 13 14 15 11 H 0.000000 12 H 2.491659 0.000000 13 H 4.305943 2.458709 0.000000 14 S 4.160982 5.593055 5.941907 0.000000 15 O 4.962034 6.049456 5.828166 1.415344 0.000000 16 O 3.829785 5.096522 5.774875 1.411271 2.620424 17 H 3.719018 5.562128 6.008957 2.766934 2.934548 18 H 2.435126 4.761400 5.935766 3.115917 3.933142 19 H 5.611195 5.931870 4.760606 4.240822 3.153483 16 17 18 19 16 O 0.000000 17 H 3.772880 0.000000 18 H 3.468223 1.801770 0.000000 19 H 5.220220 3.732661 5.101481 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5376824 0.7496106 0.6476929 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0483061255 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= -0.000509 0.000257 0.000306 Rot= 1.000000 -0.000020 0.000045 -0.000087 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.109342626811E-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 -0.000862838 0.000400668 0.000492637 2 6 -0.000613869 0.000236359 0.000331683 3 6 -0.000384311 0.000257346 0.000260743 4 6 -0.000586684 0.000477897 0.000592817 5 1 -0.000079670 0.000001245 0.000050142 6 1 -0.000064749 0.000039429 0.000025787 7 6 -0.000641698 0.000067631 0.000331866 8 6 0.000001589 0.000070499 -0.000051898 9 6 0.000109915 -0.000124624 -0.000252216 10 6 -0.000223534 -0.000100806 -0.000003792 11 1 0.000018453 0.000009648 -0.000014071 12 1 0.000043379 -0.000015693 -0.000044547 13 1 -0.000013655 -0.000020096 -0.000006167 14 16 0.001397424 -0.000740618 -0.001159649 15 8 0.001844126 -0.000353396 -0.000341450 16 8 0.000259478 -0.000330991 -0.000394447 17 1 -0.000055781 0.000049317 0.000042133 18 1 -0.000045952 0.000048502 0.000064580 19 1 -0.000101624 0.000027681 0.000075848 ------------------------------------------------------------------- Cartesian Forces: Max 0.001844126 RMS 0.000448314 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 = 0.005669287 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 3.98615 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128837 2.135327 0.701353 2 6 0 -0.892843 1.060871 0.433125 3 6 0 -0.584293 -0.293552 0.958387 4 6 0 0.476435 -0.543551 1.752479 5 1 0 -2.274272 2.193903 -0.826599 6 1 0 0.757220 2.109703 1.321832 7 6 0 -2.066978 1.194187 -0.443314 8 6 0 -1.478087 -1.390503 0.553466 9 6 0 -2.543002 -1.186487 -0.246675 10 6 0 -2.845059 0.142056 -0.763529 11 1 0 -1.236086 -2.381728 0.937116 12 1 0 -3.207323 -1.999426 -0.538196 13 1 0 -3.712064 0.241836 -1.413946 14 16 0 2.123602 -0.310215 -0.385932 15 8 0 2.005169 1.093272 -0.517157 16 8 0 1.813856 -1.436778 -1.176696 17 1 0 1.120131 0.224782 2.156702 18 1 0 0.710493 -1.529545 2.127088 19 1 0 -0.323161 3.117401 0.292828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345403 0.000000 3 C 2.484545 1.485115 0.000000 4 C 2.940682 2.487929 1.348416 0.000000 5 H 2.634571 2.186095 3.497089 4.659580 0.000000 6 H 1.082010 2.147687 2.776218 2.702602 3.716556 7 C 2.439755 1.471228 2.525171 3.782881 1.090555 8 C 3.778072 2.523139 1.471778 2.444405 3.922557 9 C 4.214428 2.869803 2.466991 3.677905 3.440285 10 C 3.673809 2.467255 2.875032 4.222875 2.130692 11 H 4.656756 3.496185 2.187639 2.641295 5.012476 12 H 5.301862 3.957992 3.468436 4.575678 4.305550 13 H 4.571578 3.468501 3.962014 5.309106 2.494552 14 S 3.498049 3.413162 3.023271 2.709319 5.079970 15 O 2.669199 3.050010 3.287221 3.188646 4.429532 16 O 4.478958 4.019453 3.408323 3.341649 5.478796 17 H 2.707054 2.778818 2.147019 1.080776 4.929451 18 H 4.021005 3.485750 2.137759 1.080416 5.612232 19 H 1.081260 2.138583 3.485077 4.021506 2.431626 6 7 8 9 10 6 H 0.000000 7 C 3.453984 0.000000 8 C 4.223557 2.832134 0.000000 9 C 4.921031 2.435749 1.347550 0.000000 10 C 4.603996 1.347192 2.439636 1.457190 0.000000 11 H 4.928918 3.922134 1.090082 2.130257 3.442452 12 H 6.005185 3.392425 2.133722 1.089576 2.183565 13 H 5.563085 2.134340 3.394980 2.183880 1.088438 14 S 3.261819 4.452806 3.875778 4.750204 5.003471 15 O 2.443847 4.074067 4.410039 5.094734 4.948759 16 O 4.465048 4.745598 3.719206 4.462040 4.936488 17 H 2.093237 4.225813 3.454019 4.602873 4.925172 18 H 3.727566 4.662621 2.699167 4.041989 4.877691 19 H 1.800424 2.698437 4.660793 4.872598 4.040859 11 12 13 14 15 11 H 0.000000 12 H 2.491681 0.000000 13 H 4.305931 2.458649 0.000000 14 S 4.162826 5.594227 5.951183 0.000000 15 O 4.969533 6.060965 5.849438 1.414575 0.000000 16 O 3.829266 5.092788 5.780123 1.410814 2.621592 17 H 3.719280 5.562053 6.008321 2.785348 2.947387 18 H 2.435451 4.761702 5.935969 3.130322 3.943017 19 H 5.611503 5.932193 4.760948 4.265668 3.189717 16 17 18 19 16 O 0.000000 17 H 3.788613 0.000000 18 H 3.484395 1.801761 0.000000 19 H 5.240887 3.731536 5.101672 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5320714 0.7452167 0.6443945 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6636182027 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= -0.000512 0.000262 0.000291 Rot= 1.000000 -0.000019 0.000040 -0.000089 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.111489819837E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-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 -0.000782572 0.000364538 0.000414250 2 6 -0.000568767 0.000218238 0.000293503 3 6 -0.000346752 0.000239573 0.000221413 4 6 -0.000513900 0.000442128 0.000500471 5 1 -0.000075600 -0.000000402 0.000048041 6 1 -0.000059847 0.000037249 0.000022576 7 6 -0.000609701 0.000060991 0.000313741 8 6 0.000015412 0.000067417 -0.000062946 9 6 0.000098374 -0.000110495 -0.000225856 10 6 -0.000226335 -0.000089982 0.000020359 11 1 0.000019425 0.000009838 -0.000015572 12 1 0.000040456 -0.000013057 -0.000039677 13 1 -0.000015720 -0.000018274 -0.000001869 14 16 0.001280950 -0.000699696 -0.000983042 15 8 0.001689722 -0.000344419 -0.000280356 16 8 0.000235446 -0.000278644 -0.000379828 17 1 -0.000051233 0.000046092 0.000038234 18 1 -0.000038277 0.000044246 0.000053324 19 1 -0.000091082 0.000024660 0.000063237 ------------------------------------------------------------------- Cartesian Forces: Max 0.001689722 RMS 0.000406012 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 = 0.005890002 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 4.25190 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.140961 2.140753 0.707531 2 6 0 -0.901388 1.064486 0.437556 3 6 0 -0.589289 -0.289849 0.961769 4 6 0 0.468622 -0.536732 1.759963 5 1 0 -2.288295 2.195432 -0.818132 6 1 0 0.747289 2.115674 1.324848 7 6 0 -2.076338 1.195338 -0.438426 8 6 0 -1.477824 -1.389578 0.552322 9 6 0 -2.541496 -1.188283 -0.250031 10 6 0 -2.848900 0.140597 -0.763150 11 1 0 -1.232398 -2.380694 0.934104 12 1 0 -3.201171 -2.003438 -0.545822 13 1 0 -3.715671 0.238417 -1.414207 14 16 0 2.130967 -0.314442 -0.391343 15 8 0 2.024558 1.089537 -0.520187 16 8 0 1.816551 -1.439872 -1.181151 17 1 0 1.111474 0.233224 2.162282 18 1 0 0.704138 -1.521694 2.136164 19 1 0 -0.339868 3.123583 0.303210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345172 0.000000 3 C 2.484645 1.485405 0.000000 4 C 2.940770 2.487888 1.348051 0.000000 5 H 2.634708 2.186162 3.497327 4.659602 0.000000 6 H 1.081987 2.147189 2.775753 2.702265 3.716651 7 C 2.439818 1.471385 2.525399 3.782830 1.090546 8 C 3.778165 2.523466 1.471919 2.444258 3.922666 9 C 4.214496 2.870139 2.467135 3.677690 3.440404 10 C 3.673754 2.467401 2.875147 4.222656 2.130645 11 H 4.656828 3.496482 2.187690 2.641156 5.012602 12 H 5.301896 3.958306 3.468594 4.575506 4.305578 13 H 4.571566 3.468660 3.962145 5.308909 2.494517 14 S 3.520960 3.432739 3.038307 2.727805 5.100147 15 O 2.702187 3.078808 3.306221 3.203869 4.462340 16 O 4.496649 4.034751 3.420924 3.358977 5.495178 17 H 2.706208 2.778001 2.146492 1.080718 4.928647 18 H 4.021032 3.485872 2.137662 1.080344 5.612446 19 H 1.081201 2.138512 3.485316 4.021653 2.432126 6 7 8 9 10 6 H 0.000000 7 C 3.453842 0.000000 8 C 4.223117 2.832242 0.000000 9 C 4.920618 2.435881 1.347474 0.000000 10 C 4.603612 1.347137 2.439621 1.457296 0.000000 11 H 4.928403 3.922254 1.090092 2.130201 3.442478 12 H 6.004733 3.392485 2.133698 1.089560 2.183623 13 H 5.562781 2.134306 3.394932 2.183911 1.088456 14 S 3.281057 4.470242 3.881983 4.755573 5.014417 15 O 2.467494 4.103075 4.423004 5.109824 4.970926 16 O 4.479426 4.759260 3.722950 4.463502 4.943585 17 H 2.092258 4.225102 3.453971 4.602621 4.924560 18 H 3.727001 4.662813 2.699438 4.042181 4.877838 19 H 1.800427 2.698792 4.661075 4.872928 4.041110 11 12 13 14 15 11 H 0.000000 12 H 2.491701 0.000000 13 H 4.305921 2.458600 0.000000 14 S 4.163944 5.595380 5.961131 0.000000 15 O 4.976467 6.072512 5.871448 1.413889 0.000000 16 O 3.828255 5.089085 5.785883 1.410407 2.622604 17 H 3.719505 5.561959 6.007714 2.803623 2.960175 18 H 2.435775 4.761992 5.936146 3.143500 3.951992 19 H 5.611746 5.932474 4.761276 4.290390 3.225808 16 17 18 19 16 O 0.000000 17 H 3.804593 0.000000 18 H 3.499820 1.801760 0.000000 19 H 5.261045 3.730512 5.101790 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5268612 0.7408337 0.6410397 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2846439643 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= -0.000516 0.000267 0.000276 Rot= 1.000000 -0.000017 0.000036 -0.000091 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.113437415124E-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 -0.000710693 0.000332222 0.000347031 2 6 -0.000525059 0.000201136 0.000257452 3 6 -0.000310767 0.000222030 0.000184636 4 6 -0.000450164 0.000408309 0.000420788 5 1 -0.000071325 -0.000001960 0.000045688 6 1 -0.000055241 0.000035069 0.000019341 7 6 -0.000576891 0.000054694 0.000294847 8 6 0.000027935 0.000063976 -0.000073211 9 6 0.000085944 -0.000097022 -0.000200420 10 6 -0.000228347 -0.000080507 0.000041892 11 1 0.000020206 0.000010110 -0.000017055 12 1 0.000037284 -0.000010637 -0.000035014 13 1 -0.000017517 -0.000016665 0.000001994 14 16 0.001172994 -0.000657922 -0.000830936 15 8 0.001548407 -0.000334483 -0.000225745 16 8 0.000214067 -0.000233549 -0.000362442 17 1 -0.000047060 0.000042828 0.000034427 18 1 -0.000031791 0.000040439 0.000043807 19 1 -0.000081983 0.000021932 0.000052921 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548407 RMS 0.000368071 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 = 0.006210812 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 4.51765 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.153082 2.146217 0.713226 2 6 0 -0.910070 1.068136 0.441821 3 6 0 -0.594209 -0.286058 0.964855 4 6 0 0.461104 -0.529804 1.766897 5 1 0 -2.302884 2.196939 -0.809362 6 1 0 0.737192 2.121899 1.327618 7 6 0 -2.086062 1.196496 -0.433368 8 6 0 -1.477331 -1.388617 0.550890 9 6 0 -2.540052 -1.190043 -0.253287 10 6 0 -2.853155 0.139156 -0.762384 11 1 0 -1.228186 -2.379640 0.930526 12 1 0 -3.195039 -2.007428 -0.553254 13 1 0 -3.719951 0.235019 -1.413728 14 16 0 2.138394 -0.318837 -0.396370 15 8 0 2.044125 1.085608 -0.522848 16 8 0 1.819251 -1.442737 -1.185817 17 1 0 1.102717 0.241846 2.167816 18 1 0 0.698324 -1.513794 2.144379 19 1 0 -0.356475 3.129654 0.312779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344973 0.000000 3 C 2.484728 1.485656 0.000000 4 C 2.940839 2.487842 1.347728 0.000000 5 H 2.634862 2.186227 3.497527 4.659600 0.000000 6 H 1.081968 2.146747 2.775334 2.701984 3.716770 7 C 2.439889 1.471526 2.525593 3.782768 1.090537 8 C 3.778232 2.523750 1.472042 2.444129 3.922759 9 C 4.214547 2.870434 2.467258 3.677499 3.440512 10 C 3.673706 2.467527 2.875239 4.222450 2.130605 11 H 4.656871 3.496739 2.187736 2.641043 5.012710 12 H 5.301910 3.958580 3.468730 4.575354 4.305606 13 H 4.571561 3.468800 3.962252 5.308724 2.494488 14 S 3.543805 3.452447 3.053052 2.745457 5.121001 15 O 2.735047 3.107757 3.324986 3.218453 4.495957 16 O 4.514094 4.050046 3.433377 3.375875 5.511892 17 H 2.705456 2.777252 2.146009 1.080669 4.927890 18 H 4.021041 3.485971 2.137581 1.080278 5.612608 19 H 1.081146 2.138452 3.485515 4.021757 2.432625 6 7 8 9 10 6 H 0.000000 7 C 3.453723 0.000000 8 C 4.222693 2.832335 0.000000 9 C 4.920218 2.436002 1.347408 0.000000 10 C 4.603256 1.347089 2.439605 1.457390 0.000000 11 H 4.927904 3.922359 1.090103 2.130151 3.442500 12 H 6.004287 3.392541 2.133678 1.089544 2.183677 13 H 5.562501 2.134277 3.394887 2.183939 1.088473 14 S 3.300408 4.488166 3.887827 4.761022 5.025862 15 O 2.491224 4.132644 4.435691 5.125030 4.993646 16 O 4.493866 4.773174 3.726464 4.465085 4.951066 17 H 2.091445 4.224432 3.453912 4.602370 4.923976 18 H 3.726509 4.662966 2.699694 4.042362 4.877962 19 H 1.800438 2.699131 4.661308 4.873215 4.041344 11 12 13 14 15 11 H 0.000000 12 H 2.491718 0.000000 13 H 4.305910 2.458560 0.000000 14 S 4.164303 5.596558 5.971765 0.000000 15 O 4.982796 6.084130 5.894212 1.413277 0.000000 16 O 3.826691 5.085481 5.792199 1.410046 2.623476 17 H 3.719701 5.561849 6.007132 2.821709 2.972853 18 H 2.436097 4.762266 5.936297 3.155491 3.960072 19 H 5.611935 5.932713 4.761587 4.315015 3.261790 16 17 18 19 16 O 0.000000 17 H 3.820745 0.000000 18 H 3.514503 1.801764 0.000000 19 H 5.280751 3.729591 5.101859 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5220618 0.7364678 0.6376330 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9118846765 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= -0.000520 0.000271 0.000262 Rot= 1.000000 -0.000016 0.000031 -0.000093 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.115206027371E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-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 -0.000645771 0.000302932 0.000289206 2 6 -0.000483411 0.000185061 0.000224149 3 6 -0.000277131 0.000205048 0.000151147 4 6 -0.000394435 0.000376537 0.000352188 5 1 -0.000066986 -0.000003394 0.000043271 6 1 -0.000050881 0.000032876 0.000016122 7 6 -0.000544095 0.000048877 0.000276135 8 6 0.000038619 0.000060435 -0.000082112 9 6 0.000073409 -0.000084421 -0.000176658 10 6 -0.000229221 -0.000072360 0.000060494 11 1 0.000020719 0.000010495 -0.000018407 12 1 0.000034034 -0.000008453 -0.000030699 13 1 -0.000018969 -0.000015271 0.000005385 14 16 0.001073572 -0.000615792 -0.000701071 15 8 0.001418915 -0.000323749 -0.000177082 16 8 0.000195209 -0.000194876 -0.000343023 17 1 -0.000043245 0.000039575 0.000030757 18 1 -0.000026327 0.000037043 0.000035774 19 1 -0.000074005 0.000019438 0.000044423 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418915 RMS 0.000334072 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 = 0.006624342 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 4.78340 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.165186 2.151711 0.718435 2 6 0 -0.918857 1.071811 0.445892 3 6 0 -0.599028 -0.282195 0.967617 4 6 0 0.453878 -0.522784 1.773287 5 1 0 -2.317996 2.198410 -0.800322 6 1 0 0.726986 2.128344 1.330075 7 6 0 -2.096131 1.197652 -0.428154 8 6 0 -1.476608 -1.387621 0.549156 9 6 0 -2.538697 -1.191759 -0.256420 10 6 0 -2.857836 0.137739 -0.761213 11 1 0 -1.223443 -2.378568 0.926354 12 1 0 -3.188979 -2.011378 -0.560448 13 1 0 -3.724927 0.231648 -1.412477 14 16 0 2.145872 -0.323383 -0.401026 15 8 0 2.063845 1.081495 -0.525112 16 8 0 1.821960 -1.445380 -1.190663 17 1 0 1.093891 0.250625 2.173264 18 1 0 0.693030 -1.505856 2.151764 19 1 0 -0.373002 3.135631 0.321594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344798 0.000000 3 C 2.484796 1.485874 0.000000 4 C 2.940897 2.487793 1.347441 0.000000 5 H 2.635032 2.186290 3.497694 4.659575 0.000000 6 H 1.081953 2.146356 2.774958 2.701760 3.716910 7 C 2.439967 1.471654 2.525755 3.782695 1.090528 8 C 3.778274 2.523997 1.472149 2.444016 3.922837 9 C 4.214580 2.870692 2.467364 3.677328 3.440609 10 C 3.673664 2.467637 2.875310 4.222254 2.130569 11 H 4.656884 3.496961 2.187779 2.640954 5.012802 12 H 5.301903 3.958817 3.468847 4.575220 4.305632 13 H 4.571562 3.468924 3.962338 5.308546 2.494462 14 S 3.566549 3.472232 3.067467 2.762289 5.142470 15 O 2.767734 3.136790 3.343469 3.232389 4.530317 16 O 4.531277 4.065298 3.445628 3.392319 5.528907 17 H 2.704798 2.776566 2.145567 1.080629 4.927175 18 H 4.021041 3.486051 2.137514 1.080218 5.612725 19 H 1.081095 2.138400 3.485680 4.021833 2.433121 6 7 8 9 10 6 H 0.000000 7 C 3.453628 0.000000 8 C 4.222283 2.832417 0.000000 9 C 4.919831 2.436112 1.347348 0.000000 10 C 4.602928 1.347048 2.439587 1.457474 0.000000 11 H 4.927416 3.922451 1.090112 2.130108 3.442516 12 H 6.003846 3.392594 2.133661 1.089530 2.183727 13 H 5.562246 2.134252 3.394846 2.183964 1.088490 14 S 3.319776 4.506536 3.893303 4.766568 5.037803 15 O 2.514917 4.162726 4.448078 5.140357 5.016908 16 O 4.508281 4.787324 3.729726 4.466818 4.958950 17 H 2.090793 4.223798 3.453844 4.602122 4.923418 18 H 3.726089 4.663084 2.699937 4.042532 4.878062 19 H 1.800454 2.699454 4.661495 4.873462 4.041562 11 12 13 14 15 11 H 0.000000 12 H 2.491734 0.000000 13 H 4.305900 2.458528 0.000000 14 S 4.163893 5.597801 5.983090 0.000000 15 O 4.988492 6.095841 5.917731 1.412730 0.000000 16 O 3.824537 5.082031 5.799102 1.409724 2.624226 17 H 3.719876 5.561728 6.006572 2.839562 2.985362 18 H 2.436417 4.762525 5.936420 3.166343 3.967264 19 H 5.612074 5.932910 4.761881 4.339548 3.297667 16 17 18 19 16 O 0.000000 17 H 3.836994 0.000000 18 H 3.528449 1.801771 0.000000 19 H 5.300042 3.728768 5.101897 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5176806 0.7321242 0.6341793 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.5457944347 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= -0.000524 0.000275 0.000247 Rot= 1.000000 -0.000014 0.000026 -0.000094 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.116814046703E-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 -0.000586571 0.000276094 0.000239106 2 6 -0.000444202 0.000169964 0.000193905 3 6 -0.000246320 0.000188811 0.000121317 4 6 -0.000345721 0.000346750 0.000293232 5 1 -0.000062687 -0.000004703 0.000040926 6 1 -0.000046728 0.000030668 0.000012934 7 6 -0.000511935 0.000043597 0.000258279 8 6 0.000047158 0.000056972 -0.000089316 9 6 0.000061354 -0.000072793 -0.000155011 10 6 -0.000228724 -0.000065430 0.000076074 11 1 0.000020915 0.000011001 -0.000019558 12 1 0.000030837 -0.000006499 -0.000026803 13 1 -0.000020028 -0.000014073 0.000008300 14 16 0.000982501 -0.000573785 -0.000590811 15 8 0.001299886 -0.000312375 -0.000133893 16 8 0.000178654 -0.000161716 -0.000322302 17 1 -0.000039755 0.000036369 0.000027266 18 1 -0.000021733 0.000034007 0.000029002 19 1 -0.000066902 0.000017139 0.000037355 ------------------------------------------------------------------- Cartesian Forces: Max 0.001299886 RMS 0.000303573 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 = 0.007144122 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 5.04915 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177252 2.157224 0.723148 2 6 0 -0.927725 1.075504 0.449752 3 6 0 -0.603731 -0.278274 0.970038 4 6 0 0.446937 -0.515690 1.779138 5 1 0 -2.333600 2.199839 -0.791022 6 1 0 0.716743 2.134970 1.332142 7 6 0 -2.106528 1.198803 -0.422790 8 6 0 -1.475659 -1.386595 0.547114 9 6 0 -2.537449 -1.193425 -0.259419 10 6 0 -2.862947 0.136346 -0.759629 11 1 0 -1.218182 -2.377477 0.921577 12 1 0 -3.183033 -2.015270 -0.567377 13 1 0 -3.730607 0.228308 -1.410439 14 16 0 2.153393 -0.328059 -0.405328 15 8 0 2.083691 1.077208 -0.526955 16 8 0 1.824686 -1.447810 -1.195660 17 1 0 1.085025 0.259537 2.178585 18 1 0 0.688233 -1.497894 2.158351 19 1 0 -0.389453 3.141517 0.329695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344646 0.000000 3 C 2.484852 1.486064 0.000000 4 C 2.940951 2.487742 1.347186 0.000000 5 H 2.635216 2.186351 3.497831 4.659528 0.000000 6 H 1.081940 2.146009 2.774620 2.701592 3.717072 7 C 2.440051 1.471770 2.525891 3.782612 1.090518 8 C 3.778293 2.524211 1.472243 2.443918 3.922904 9 C 4.214595 2.870918 2.467455 3.677172 3.440697 10 C 3.673626 2.467732 2.875364 4.222063 2.130538 11 H 4.656868 3.497151 2.187819 2.640887 5.012881 12 H 5.301875 3.959021 3.468948 4.575102 4.305659 13 H 4.571569 3.469034 3.962405 5.308371 2.494441 14 S 3.589149 3.492053 3.081532 2.778325 5.164507 15 O 2.800188 3.165846 3.361629 3.245666 4.565357 16 O 4.548170 4.080473 3.457639 3.408293 5.546207 17 H 2.704229 2.775938 2.145162 1.080597 4.926493 18 H 4.021039 3.486116 2.137458 1.080162 5.612798 19 H 1.081049 2.138354 3.485817 4.021889 2.433613 6 7 8 9 10 6 H 0.000000 7 C 3.453556 0.000000 8 C 4.221885 2.832488 0.000000 9 C 4.919456 2.436214 1.347296 0.000000 10 C 4.602628 1.347013 2.439568 1.457550 0.000000 11 H 4.926934 3.922532 1.090122 2.130069 3.442530 12 H 6.003409 3.392644 2.133647 1.089517 2.183774 13 H 5.562017 2.134232 3.394807 2.183987 1.088506 14 S 3.339054 4.525321 3.898418 4.772226 5.050234 15 O 2.538434 4.193276 4.460148 5.155800 5.040692 16 O 4.522570 4.801700 3.732731 4.468722 4.967250 17 H 2.090299 4.223195 3.453773 4.601877 4.922881 18 H 3.725739 4.663169 2.700167 4.042689 4.878137 19 H 1.800473 2.699762 4.661642 4.873670 4.041763 11 12 13 14 15 11 H 0.000000 12 H 2.491750 0.000000 13 H 4.305891 2.458503 0.000000 14 S 4.162728 5.599141 5.995102 0.000000 15 O 4.993541 6.107654 5.941989 1.412241 0.000000 16 O 3.821782 5.078779 5.806615 1.409438 2.624874 17 H 3.720037 5.561598 6.006028 2.857146 2.997643 18 H 2.436738 4.762769 5.936512 3.176107 3.973577 19 H 5.612166 5.933067 4.762159 4.363975 3.333415 16 17 18 19 16 O 0.000000 17 H 3.853266 0.000000 18 H 3.541669 1.801781 0.000000 19 H 5.318932 3.728041 5.101913 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5137227 0.7278066 0.6306835 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.1867712896 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= -0.000528 0.000279 0.000233 Rot= 1.000000 -0.000013 0.000021 -0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.118277648309E-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 -0.000532097 0.000251296 0.000195302 2 6 -0.000407591 0.000155793 0.000166769 3 6 -0.000218505 0.000173414 0.000095214 4 6 -0.000303152 0.000318821 0.000242685 5 1 -0.000058493 -0.000005902 0.000038746 6 1 -0.000042757 0.000028451 0.000009780 7 6 -0.000480819 0.000038849 0.000241676 8 6 0.000053459 0.000053674 -0.000094747 9 6 0.000050143 -0.000062160 -0.000135632 10 6 -0.000226757 -0.000059554 0.000088736 11 1 0.000020784 0.000011621 -0.000020481 12 1 0.000027786 -0.000004755 -0.000023351 13 1 -0.000020688 -0.000013052 0.000010770 14 16 0.000899406 -0.000532346 -0.000497468 15 8 0.001190035 -0.000300468 -0.000095720 16 8 0.000164169 -0.000133201 -0.000300938 17 1 -0.000036564 0.000033231 0.000023965 18 1 -0.000017881 0.000031279 0.000023292 19 1 -0.000060480 0.000015011 0.000031399 ------------------------------------------------------------------- Cartesian Forces: Max 0.001190035 RMS 0.000276143 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 = 0.007787520 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 5.31490 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.189247 2.162738 0.727348 2 6 0 -0.936652 1.079204 0.453388 3 6 0 -0.608308 -0.274307 0.972112 4 6 0 0.440273 -0.508541 1.784461 5 1 0 -2.349674 2.201221 -0.781457 6 1 0 0.706538 2.141732 1.333730 7 6 0 -2.117241 1.199945 -0.417272 8 6 0 -1.474498 -1.385536 0.544763 9 6 0 -2.536324 -1.195037 -0.262279 10 6 0 -2.868487 0.134981 -0.757628 11 1 0 -1.212423 -2.376363 0.916198 12 1 0 -3.177230 -2.019093 -0.574032 13 1 0 -3.736991 0.225001 -1.407608 14 16 0 2.160955 -0.332846 -0.409292 15 8 0 2.103628 1.072760 -0.528352 16 8 0 1.827435 -1.450032 -1.200780 17 1 0 1.076144 0.268553 2.183745 18 1 0 0.683905 -1.489918 2.164172 19 1 0 -0.405811 3.147310 0.337101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344513 0.000000 3 C 2.484896 1.486229 0.000000 4 C 2.941005 2.487691 1.346959 0.000000 5 H 2.635415 2.186411 3.497942 4.659457 0.000000 6 H 1.081930 2.145703 2.774317 2.701481 3.717255 7 C 2.440140 1.471876 2.526002 3.782516 1.090508 8 C 3.778287 2.524395 1.472325 2.443833 3.922960 9 C 4.214591 2.871115 2.467531 3.677030 3.440777 10 C 3.673592 2.467814 2.875400 4.221875 2.130512 11 H 4.656822 3.497311 2.187857 2.640842 5.012948 12 H 5.301824 3.959195 3.469035 4.574996 4.305685 13 H 4.571580 3.469131 3.962453 5.308194 2.494426 14 S 3.611556 3.511876 3.095243 2.793594 5.187077 15 O 2.832333 3.194865 3.379435 3.258276 4.601019 16 O 4.564734 4.095545 3.469386 3.423783 5.563786 17 H 2.703746 2.775362 2.144792 1.080572 4.925835 18 H 4.021039 3.486169 2.137412 1.080111 5.612827 19 H 1.081007 2.138312 3.485930 4.021934 2.434104 6 7 8 9 10 6 H 0.000000 7 C 3.453506 0.000000 8 C 4.221494 2.832551 0.000000 9 C 4.919088 2.436307 1.347250 0.000000 10 C 4.602351 1.346983 2.439550 1.457618 0.000000 11 H 4.926452 3.922603 1.090131 2.130036 3.442541 12 H 6.002973 3.392692 2.133634 1.089504 2.183819 13 H 5.561812 2.134215 3.394770 2.184008 1.088521 14 S 3.358123 4.544500 3.903191 4.778014 5.063151 15 O 2.561623 4.224246 4.471888 5.171349 5.064971 16 O 4.536620 4.816299 3.735484 4.470817 4.975976 17 H 2.089959 4.222616 3.453701 4.601636 4.922360 18 H 3.725456 4.663222 2.700386 4.042832 4.878186 19 H 1.800494 2.700057 4.661750 4.873841 4.041947 11 12 13 14 15 11 H 0.000000 12 H 2.491765 0.000000 13 H 4.305882 2.458484 0.000000 14 S 4.160838 5.600607 6.007795 0.000000 15 O 4.997937 6.119567 5.966961 1.411803 0.000000 16 O 3.818432 5.075758 5.814753 1.409183 2.625438 17 H 3.720188 5.561462 6.005496 2.874428 3.009641 18 H 2.437065 4.762999 5.936572 3.184841 3.979022 19 H 5.612214 5.933183 4.762422 4.388266 3.368984 16 17 18 19 16 O 0.000000 17 H 3.869494 0.000000 18 H 3.554175 1.801792 0.000000 19 H 5.337417 3.727401 5.101916 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5101919 0.7235177 0.6271507 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8351564061 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= -0.000531 0.000282 0.000217 Rot= 1.000000 -0.000011 0.000015 -0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.119610945725E-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 -0.000481576 0.000228233 0.000156619 2 6 -0.000373558 0.000142467 0.000142590 3 6 -0.000193657 0.000158867 0.000072687 4 6 -0.000265972 0.000292608 0.000199446 5 1 -0.000054439 -0.000007018 0.000036779 6 1 -0.000038951 0.000026241 0.000006650 7 6 -0.000450982 0.000034598 0.000226507 8 6 0.000057600 0.000050569 -0.000098505 9 6 0.000039960 -0.000052477 -0.000118501 10 6 -0.000223395 -0.000054560 0.000098771 11 1 0.000020342 0.000012332 -0.000021164 12 1 0.000024934 -0.000003191 -0.000020330 13 1 -0.000020961 -0.000012186 0.000012841 14 16 0.000823799 -0.000491867 -0.000418493 15 8 0.001088235 -0.000288121 -0.000062107 16 8 0.000151527 -0.000108530 -0.000279483 17 1 -0.000033641 0.000030183 0.000020889 18 1 -0.000014666 0.000028812 0.000018491 19 1 -0.000054600 0.000013038 0.000026314 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088235 RMS 0.000251389 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 45 Maximum DWI gradient std dev = 0.008570546 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 5.58065 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.201133 2.168233 0.731004 2 6 0 -0.945620 1.082901 0.456794 3 6 0 -0.612759 -0.270307 0.973838 4 6 0 0.433874 -0.501354 1.789268 5 1 0 -2.366205 2.202557 -0.771603 6 1 0 0.696461 2.148581 1.334737 7 6 0 -2.128265 1.201077 -0.411589 8 6 0 -1.473141 -1.384447 0.542109 9 6 0 -2.535335 -1.196592 -0.265000 10 6 0 -2.874456 0.133643 -0.755209 11 1 0 -1.206199 -2.375222 0.910227 12 1 0 -3.171593 -2.022837 -0.580419 13 1 0 -3.744076 0.221730 -1.403983 14 16 0 2.168560 -0.337725 -0.412936 15 8 0 2.123621 1.068164 -0.529281 16 8 0 1.830218 -1.452050 -1.206002 17 1 0 1.067269 0.277647 2.188716 18 1 0 0.680017 -1.481943 2.169262 19 1 0 -0.422047 3.153003 0.343815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344395 0.000000 3 C 2.484931 1.486373 0.000000 4 C 2.941064 2.487641 1.346755 0.000000 5 H 2.635630 2.186470 3.498027 4.659360 0.000000 6 H 1.081922 2.145434 2.774044 2.701427 3.717460 7 C 2.440235 1.471972 2.526092 3.782406 1.090498 8 C 3.778257 2.524553 1.472398 2.443760 3.923009 9 C 4.214567 2.871284 2.467595 3.676897 3.440852 10 C 3.673560 2.467883 2.875422 4.221685 2.130491 11 H 4.656744 3.497444 2.187894 2.640820 5.013005 12 H 5.301748 3.959341 3.469108 4.574901 4.305712 13 H 4.571596 3.469217 3.962485 5.308010 2.494415 14 S 3.633713 3.531675 3.108604 2.808134 5.210160 15 O 2.864080 3.223787 3.396858 3.270214 4.637252 16 O 4.580921 4.110492 3.480855 3.438785 5.581650 17 H 2.703347 2.774835 2.144452 1.080552 4.925191 18 H 4.021044 3.486211 2.137374 1.080063 5.612815 19 H 1.080967 2.138274 3.486023 4.021973 2.434596 6 7 8 9 10 6 H 0.000000 7 C 3.453476 0.000000 8 C 4.221104 2.832607 0.000000 9 C 4.918724 2.436393 1.347209 0.000000 10 C 4.602097 1.346956 2.439531 1.457680 0.000000 11 H 4.925963 3.922667 1.090139 2.130007 3.442551 12 H 6.002532 3.392737 2.133624 1.089493 2.183861 13 H 5.561629 2.134201 3.394736 2.184028 1.088535 14 S 3.376855 4.564057 3.907649 4.783949 5.076548 15 O 2.584308 4.255590 4.483288 5.186987 5.089709 16 O 4.550308 4.831124 3.738000 4.473120 4.985137 17 H 2.089777 4.222054 3.453629 4.601397 4.921851 18 H 3.725238 4.663243 2.700596 4.042962 4.878209 19 H 1.800515 2.700339 4.661821 4.873974 4.042115 11 12 13 14 15 11 H 0.000000 12 H 2.491782 0.000000 13 H 4.305874 2.458471 0.000000 14 S 4.158263 5.602222 6.021165 0.000000 15 O 5.001678 6.131574 5.992614 1.411410 0.000000 16 O 3.814511 5.072994 5.823529 1.408953 2.625931 17 H 3.720336 5.561321 6.004969 2.891387 3.021308 18 H 2.437401 4.763215 5.936597 3.192607 3.983612 19 H 5.612217 5.933257 4.762671 4.412380 3.404302 16 17 18 19 16 O 0.000000 17 H 3.885621 0.000000 18 H 3.565986 1.801804 0.000000 19 H 5.355478 3.726848 5.101914 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5070917 0.7192591 0.6235859 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4912436183 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= -0.000533 0.000283 0.000201 Rot= 1.000000 -0.000009 0.000010 -0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.120826238735E-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 -0.000434417 0.000206675 0.000122110 2 6 -0.000341993 0.000129921 0.000121075 3 6 -0.000171623 0.000145155 0.000053443 4 6 -0.000233534 0.000267979 0.000162575 5 1 -0.000050534 -0.000008088 0.000035042 6 1 -0.000035321 0.000024053 0.000003551 7 6 -0.000422514 0.000030803 0.000212814 8 6 0.000059794 0.000047641 -0.000100798 9 6 0.000030828 -0.000043668 -0.000103454 10 6 -0.000218808 -0.000050285 0.000106541 11 1 0.000019627 0.000013107 -0.000021640 12 1 0.000022298 -0.000001780 -0.000017708 13 1 -0.000020890 -0.000011453 0.000014577 14 16 0.000755086 -0.000452681 -0.000351622 15 8 0.000993586 -0.000275388 -0.000032591 16 8 0.000140535 -0.000087017 -0.000258349 17 1 -0.000030961 0.000027248 0.000018055 18 1 -0.000011999 0.000026569 0.000014463 19 1 -0.000049160 0.000011208 0.000021916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993586 RMS 0.000228971 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 = 0.009519529 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 5.84641 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.212865 2.173689 0.734077 2 6 0 -0.954612 1.086587 0.459962 3 6 0 -0.617083 -0.266285 0.975217 4 6 0 0.427725 -0.494150 1.793574 5 1 0 -2.383190 2.203848 -0.761428 6 1 0 0.686604 2.155467 1.335049 7 6 0 -2.139595 1.202199 -0.405725 8 6 0 -1.471607 -1.383327 0.539155 9 6 0 -2.534493 -1.198088 -0.267586 10 6 0 -2.880851 0.132334 -0.752366 11 1 0 -1.199542 -2.374048 0.903673 12 1 0 -3.166141 -2.026494 -0.586548 13 1 0 -3.751859 0.218498 -1.399560 14 16 0 2.176209 -0.342677 -0.416277 15 8 0 2.143629 1.063435 -0.529717 16 8 0 1.833047 -1.453864 -1.211306 17 1 0 1.058416 0.286790 2.193474 18 1 0 0.676536 -1.473982 2.173654 19 1 0 -0.438121 3.158583 0.349819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344291 0.000000 3 C 2.484958 1.486499 0.000000 4 C 2.941131 2.487591 1.346571 0.000000 5 H 2.635860 2.186527 3.498090 4.659235 0.000000 6 H 1.081917 2.145197 2.773799 2.701432 3.717686 7 C 2.440334 1.472062 2.526161 3.782281 1.090488 8 C 3.778200 2.524685 1.472463 2.443699 3.923051 9 C 4.214518 2.871427 2.467647 3.676771 3.440922 10 C 3.673526 2.467942 2.875429 4.221489 2.130474 11 H 4.656630 3.497552 2.187931 2.640821 5.013055 12 H 5.301644 3.959459 3.469170 4.574815 4.305739 13 H 4.571614 3.469292 3.962499 5.307814 2.494410 14 S 3.655555 3.551426 3.121630 2.821982 5.233741 15 O 2.895324 3.252552 3.413870 3.281475 4.674005 16 O 4.596673 4.125296 3.492042 3.453300 5.599812 17 H 2.703032 2.774351 2.144140 1.080536 4.924552 18 H 4.021059 3.486244 2.137342 1.080018 5.612759 19 H 1.080930 2.138237 3.486097 4.022011 2.435093 6 7 8 9 10 6 H 0.000000 7 C 3.453464 0.000000 8 C 4.220709 2.832658 0.000000 9 C 4.918357 2.436473 1.347172 0.000000 10 C 4.601859 1.346934 2.439514 1.457737 0.000000 11 H 4.925458 3.922724 1.090147 2.129982 3.442560 12 H 6.002081 3.392779 2.133616 1.089482 2.183901 13 H 5.561464 2.134190 3.394703 2.184046 1.088548 14 S 3.395112 4.583985 3.911825 4.790048 5.090428 15 O 2.606301 4.287264 4.494337 5.202694 5.114872 16 O 4.563498 4.846185 3.740298 4.475649 4.994746 17 H 2.089759 4.221503 3.453561 4.601160 4.921347 18 H 3.725085 4.663232 2.700800 4.043078 4.878201 19 H 1.800535 2.700610 4.661855 4.874068 4.042267 11 12 13 14 15 11 H 0.000000 12 H 2.491800 0.000000 13 H 4.305868 2.458463 0.000000 14 S 4.155049 5.604011 6.035209 0.000000 15 O 5.004766 6.143659 6.018913 1.411056 0.000000 16 O 3.810048 5.070514 5.832958 1.408746 2.626369 17 H 3.720486 5.561177 6.004440 2.908005 3.032596 18 H 2.437753 4.763418 5.936583 3.199471 3.987363 19 H 5.612176 5.933286 4.762906 4.436265 3.439282 16 17 18 19 16 O 0.000000 17 H 3.901596 0.000000 18 H 3.577132 1.801816 0.000000 19 H 5.373079 3.726377 5.101911 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5044264 0.7150313 0.6199939 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1552992692 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= -0.000534 0.000284 0.000184 Rot= 1.000000 -0.000008 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) = -0.121934309568E-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 -0.000390203 0.000186437 0.000091025 2 6 -0.000312724 0.000118123 0.000101905 3 6 -0.000152138 0.000132211 0.000037111 4 6 -0.000205303 0.000244837 0.000131251 5 1 -0.000046777 -0.000009133 0.000033546 6 1 -0.000031890 0.000021903 0.000000487 7 6 -0.000395420 0.000027425 0.000200533 8 6 0.000060313 0.000044846 -0.000101905 9 6 0.000022671 -0.000035629 -0.000090267 10 6 -0.000213244 -0.000046621 0.000112455 11 1 0.000018679 0.000013933 -0.000021940 12 1 0.000019879 -0.000000500 -0.000015436 13 1 -0.000020520 -0.000010832 0.000016046 14 16 0.000692666 -0.000415027 -0.000294857 15 8 0.000905390 -0.000262318 -0.000006723 16 8 0.000131016 -0.000068118 -0.000237863 17 1 -0.000028509 0.000024439 0.000015472 18 1 -0.000009801 0.000024515 0.000011096 19 1 -0.000044085 0.000009509 0.000018064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905390 RMS 0.000208607 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 = 0.010659445 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 6.11216 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.224388 2.179078 0.736516 2 6 0 -0.963608 1.090250 0.462883 3 6 0 -0.621284 -0.262254 0.976254 4 6 0 0.421810 -0.486948 1.797395 5 1 0 -2.400627 2.205098 -0.750888 6 1 0 0.677071 2.162337 1.334537 7 6 0 -2.151230 1.203309 -0.399660 8 6 0 -1.469918 -1.382178 0.535906 9 6 0 -2.533811 -1.199522 -0.270041 10 6 0 -2.887676 0.131058 -0.749093 11 1 0 -1.192488 -2.372840 0.896543 12 1 0 -3.160892 -2.030053 -0.592433 13 1 0 -3.760340 0.215311 -1.394325 14 16 0 2.183911 -0.347685 -0.419328 15 8 0 2.163610 1.058586 -0.529635 16 8 0 1.835936 -1.455469 -1.216676 17 1 0 1.049596 0.295951 2.198006 18 1 0 0.673424 -1.466052 2.177386 19 1 0 -0.453980 3.164031 0.355080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344198 0.000000 3 C 2.484976 1.486608 0.000000 4 C 2.941213 2.487541 1.346405 0.000000 5 H 2.636108 2.186584 3.498129 4.659079 0.000000 6 H 1.081914 2.144989 2.773577 2.701501 3.717936 7 C 2.440439 1.472144 2.526212 3.782136 1.090478 8 C 3.778113 2.524794 1.472520 2.443650 3.923087 9 C 4.214443 2.871545 2.467688 3.676649 3.440987 10 C 3.673489 2.467989 2.875422 4.221283 2.130461 11 H 4.656478 3.497633 2.187967 2.640849 5.013097 12 H 5.301505 3.959551 3.469222 4.574736 4.305766 13 H 4.571632 3.469358 3.962497 5.307600 2.494411 14 S 3.677010 3.571110 3.134336 2.835182 5.257815 15 O 2.925948 3.281095 3.430445 3.292053 4.711231 16 O 4.611922 4.139934 3.502946 3.467335 5.618289 17 H 2.702805 2.773906 2.143854 1.080525 4.923907 18 H 4.021088 3.486270 2.137315 1.079976 5.612657 19 H 1.080896 2.138202 3.486155 4.022055 2.435601 6 7 8 9 10 6 H 0.000000 7 C 3.453470 0.000000 8 C 4.220303 2.832705 0.000000 9 C 4.917980 2.436548 1.347139 0.000000 10 C 4.601633 1.346914 2.439497 1.457791 0.000000 11 H 4.924928 3.922775 1.090154 2.129962 3.442569 12 H 6.001609 3.392818 2.133609 1.089472 2.183939 13 H 5.561314 2.134182 3.394672 2.184065 1.088561 14 S 3.412743 4.604282 3.915752 4.796333 5.104795 15 O 2.627394 4.319222 4.505023 5.218448 5.140423 16 O 4.576044 4.861493 3.742404 4.478428 5.004818 17 H 2.089916 4.220954 3.453497 4.600924 4.920842 18 H 3.724998 4.663188 2.701000 4.043179 4.878163 19 H 1.800556 2.700874 4.661850 4.874122 4.042400 11 12 13 14 15 11 H 0.000000 12 H 2.491820 0.000000 13 H 4.305863 2.458460 0.000000 14 S 4.151246 5.606001 6.049934 0.000000 15 O 5.007201 6.155807 6.045823 1.410737 0.000000 16 O 3.805078 5.068344 5.843061 1.408559 2.626761 17 H 3.720644 5.561030 6.003901 2.924273 3.043463 18 H 2.438125 4.763610 5.936528 3.205501 3.990290 19 H 5.612086 5.933268 4.763128 4.459856 3.473815 16 17 18 19 16 O 0.000000 17 H 3.917379 0.000000 18 H 3.587646 1.801828 0.000000 19 H 5.390168 3.725990 5.101912 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5022021 0.7108346 0.6163794 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8275896618 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= -0.000535 0.000284 0.000166 Rot= 1.000000 -0.000005 -0.000001 -0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.122944727748E-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 -0.000348635 0.000167371 0.000062787 2 6 -0.000285576 0.000107057 0.000084739 3 6 -0.000134936 0.000119983 0.000023286 4 6 -0.000180802 0.000223083 0.000104752 5 1 -0.000043151 -0.000010183 0.000032273 6 1 -0.000028690 0.000019799 -0.000002547 7 6 -0.000369652 0.000024436 0.000189584 8 6 0.000059438 0.000042148 -0.000102100 9 6 0.000015377 -0.000028265 -0.000078691 10 6 -0.000206984 -0.000043477 0.000116922 11 1 0.000017546 0.000014795 -0.000022113 12 1 0.000017654 0.000000673 -0.000013468 13 1 -0.000019892 -0.000010316 0.000017315 14 16 0.000635947 -0.000379083 -0.000246505 15 8 0.000823153 -0.000248971 0.000015912 16 8 0.000122817 -0.000051381 -0.000218247 17 1 -0.000026275 0.000021767 0.000013146 18 1 -0.000008010 0.000022623 0.000008298 19 1 -0.000039329 0.000007941 0.000014656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823153 RMS 0.000190071 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 = 0.012023270 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 6.37791 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.235642 2.184373 0.738259 2 6 0 -0.972591 1.093878 0.465546 3 6 0 -0.625366 -0.258228 0.976949 4 6 0 0.416108 -0.479770 1.800751 5 1 0 -2.418515 2.206311 -0.739937 6 1 0 0.667970 2.169135 1.333061 7 6 0 -2.163171 1.204408 -0.393368 8 6 0 -1.468093 -1.381003 0.532363 9 6 0 -2.533303 -1.200891 -0.272369 10 6 0 -2.894935 0.129818 -0.745377 11 1 0 -1.185073 -2.371596 0.888835 12 1 0 -3.155868 -2.033507 -0.598089 13 1 0 -3.769528 0.212176 -1.388256 14 16 0 2.191670 -0.352729 -0.422098 15 8 0 2.183517 1.053637 -0.529006 16 8 0 1.838901 -1.456860 -1.222102 17 1 0 1.040812 0.305098 2.202301 18 1 0 0.670641 -1.458171 2.180494 19 1 0 -0.469557 3.169326 0.359550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344115 0.000000 3 C 2.484987 1.486704 0.000000 4 C 2.941314 2.487493 1.346253 0.000000 5 H 2.636376 2.186640 3.498147 4.658885 0.000000 6 H 1.081913 2.144807 2.773378 2.701641 3.718211 7 C 2.440548 1.472220 2.526246 3.781969 1.090467 8 C 3.777994 2.524880 1.472572 2.443613 3.923120 9 C 4.214336 2.871638 2.467718 3.676529 3.441049 10 C 3.673446 2.468026 2.875400 4.221062 2.130453 11 H 4.656281 3.497689 2.188003 2.640904 5.013134 12 H 5.301326 3.959615 3.469264 4.574663 4.305794 13 H 4.571649 3.469415 3.962478 5.307363 2.494419 14 S 3.697995 3.590700 3.146737 2.847774 5.282378 15 O 2.955817 3.309345 3.446551 3.301944 4.748878 16 O 4.626589 4.154383 3.513567 3.480903 5.637100 17 H 2.702671 2.773496 2.143589 1.080517 4.923243 18 H 4.021135 3.486289 2.137292 1.079936 5.612507 19 H 1.080864 2.138168 3.486200 4.022109 2.436126 6 7 8 9 10 6 H 0.000000 7 C 3.453492 0.000000 8 C 4.219877 2.832748 0.000000 9 C 4.917583 2.436617 1.347110 0.000000 10 C 4.601413 1.346898 2.439482 1.457841 0.000000 11 H 4.924362 3.922822 1.090160 2.129946 3.442578 12 H 6.001106 3.392853 2.133604 1.089463 2.183976 13 H 5.561172 2.134177 3.394643 2.184082 1.088573 14 S 3.429584 4.624948 3.919465 4.802830 5.119659 15 O 2.647359 4.351416 4.515333 5.234229 5.166326 16 O 4.587785 4.877061 3.744344 4.481482 5.015377 17 H 2.090268 4.220399 3.453438 4.600684 4.920328 18 H 3.724983 4.663109 2.701199 4.043264 4.878089 19 H 1.800576 2.701132 4.661806 4.874133 4.042515 11 12 13 14 15 11 H 0.000000 12 H 2.491843 0.000000 13 H 4.305861 2.458462 0.000000 14 S 4.146898 5.608222 6.065350 0.000000 15 O 5.008981 6.168003 6.073311 1.410448 0.000000 16 O 3.799634 5.066520 5.853868 1.408388 2.627116 17 H 3.720813 5.560879 6.003341 2.940184 3.053870 18 H 2.438524 4.763791 5.936425 3.210766 3.992414 19 H 5.611945 5.933195 4.763336 4.483077 3.507773 16 17 18 19 16 O 0.000000 17 H 3.932935 0.000000 18 H 3.597568 1.801839 0.000000 19 H 5.406681 3.725688 5.101923 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5004281 0.7066687 0.6127471 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5084135405 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= -0.000535 0.000282 0.000147 Rot= 1.000000 -0.000003 -0.000007 -0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.123866134653E-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=1.45D-02 Max=2.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.26D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.00D-05 Max=7.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-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 -0.000309519 0.000149334 0.000036933 2 6 -0.000260364 0.000096739 0.000069264 3 6 -0.000119755 0.000108423 0.000011621 4 6 -0.000159612 0.000202655 0.000082418 5 1 -0.000039644 -0.000011249 0.000031215 6 1 -0.000025777 0.000017749 -0.000005551 7 6 -0.000345146 0.000021824 0.000179875 8 6 0.000057431 0.000039508 -0.000101659 9 6 0.000008815 -0.000021484 -0.000068474 10 6 -0.000200302 -0.000040807 0.000120299 11 1 0.000016264 0.000015692 -0.000022201 12 1 0.000015608 0.000001745 -0.000011769 13 1 -0.000019046 -0.000009895 0.000018454 14 16 0.000584382 -0.000345003 -0.000205160 15 8 0.000746526 -0.000235396 0.000035705 16 8 0.000115814 -0.000036437 -0.000199640 17 1 -0.000024246 0.000019236 0.000011067 18 1 -0.000006573 0.000020869 0.000005991 19 1 -0.000034855 0.000006497 0.000011611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746526 RMS 0.000173189 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 = 0.013645136 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 6.64365 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.246559 2.189542 0.739231 2 6 0 -0.981535 1.097455 0.467935 3 6 0 -0.629333 -0.254224 0.977302 4 6 0 0.410598 -0.472641 1.803658 5 1 0 -2.436854 2.207488 -0.728523 6 1 0 0.659418 2.175801 1.330467 7 6 0 -2.175417 1.205496 -0.386824 8 6 0 -1.466155 -1.379805 0.528521 9 6 0 -2.532988 -1.202192 -0.274570 10 6 0 -2.902637 0.128619 -0.741196 11 1 0 -1.177328 -2.370320 0.880543 12 1 0 -3.151094 -2.036843 -0.603525 13 1 0 -3.779439 0.209107 -1.381317 14 16 0 2.199495 -0.357792 -0.424593 15 8 0 2.203299 1.048607 -0.527798 16 8 0 1.841961 -1.458023 -1.227573 17 1 0 1.032066 0.314198 2.206356 18 1 0 0.668141 -1.450361 2.183017 19 1 0 -0.484776 3.174442 0.363162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344041 0.000000 3 C 2.484992 1.486787 0.000000 4 C 2.941441 2.487446 1.346115 0.000000 5 H 2.636668 2.186696 3.498142 4.658649 0.000000 6 H 1.081916 2.144649 2.773198 2.701863 3.718514 7 C 2.440664 1.472291 2.526262 3.781776 1.090456 8 C 3.777837 2.524944 1.472619 2.443588 3.923148 9 C 4.214192 2.871706 2.467737 3.676408 3.441110 10 C 3.673394 2.468051 2.875364 4.220820 2.130449 11 H 4.656033 3.497720 2.188041 2.640992 5.013165 12 H 5.301099 3.959651 3.469297 4.574594 4.305823 13 H 4.571661 3.469461 3.962439 5.307095 2.494434 14 S 3.718410 3.610166 3.158846 2.859798 5.307426 15 O 2.984777 3.337220 3.462153 3.311141 4.786890 16 O 4.640578 4.168614 3.523905 3.494015 5.656261 17 H 2.702638 2.773119 2.143345 1.080511 4.922547 18 H 4.021205 3.486302 2.137272 1.079898 5.612301 19 H 1.080834 2.138135 3.486232 4.022180 2.436675 6 7 8 9 10 6 H 0.000000 7 C 3.453530 0.000000 8 C 4.219420 2.832789 0.000000 9 C 4.917157 2.436683 1.347084 0.000000 10 C 4.601194 1.346883 2.439469 1.457888 0.000000 11 H 4.923747 3.922864 1.090165 2.129935 3.442590 12 H 6.000558 3.392885 2.133600 1.089453 2.184012 13 H 5.561035 2.134173 3.394615 2.184101 1.088584 14 S 3.445455 4.645982 3.922999 4.809565 5.135035 15 O 2.665949 4.383793 4.525250 5.250013 5.192543 16 O 4.598549 4.892905 3.746147 4.484846 5.026451 17 H 2.090840 4.219827 3.453387 4.600440 4.919796 18 H 3.725046 4.662991 2.701398 4.043334 4.877977 19 H 1.800595 2.701387 4.661718 4.874095 4.042610 11 12 13 14 15 11 H 0.000000 12 H 2.491870 0.000000 13 H 4.305861 2.458469 0.000000 14 S 4.142050 5.610707 6.081476 0.000000 15 O 5.010102 6.180232 6.101345 1.410186 0.000000 16 O 3.793750 5.065083 5.865416 1.408232 2.627441 17 H 3.721000 5.560724 6.002751 2.955732 3.063779 18 H 2.438959 4.763962 5.936268 3.215336 3.993754 19 H 5.611746 5.933062 4.763530 4.505835 3.541007 16 17 18 19 16 O 0.000000 17 H 3.948236 0.000000 18 H 3.606943 1.801848 0.000000 19 H 5.422535 3.725476 5.101950 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4991173 0.7025340 0.6091024 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1981394076 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= -0.000534 0.000279 0.000127 Rot= 1.000000 -0.000001 -0.000012 -0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.124706491357E-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 -0.000272745 0.000132188 0.000013107 2 6 -0.000236949 0.000087241 0.000055217 3 6 -0.000106333 0.000097483 0.000001757 4 6 -0.000141367 0.000183493 0.000063681 5 1 -0.000036234 -0.000012344 0.000030362 6 1 -0.000023207 0.000015751 -0.000008544 7 6 -0.000321838 0.000019593 0.000171348 8 6 0.000054505 0.000036890 -0.000100822 9 6 0.000002872 -0.000015209 -0.000059396 10 6 -0.000193433 -0.000038585 0.000122882 11 1 0.000014864 0.000016625 -0.000022246 12 1 0.000013706 0.000002727 -0.000010289 13 1 -0.000018007 -0.000009568 0.000019528 14 16 0.000537485 -0.000312904 -0.000169655 15 8 0.000675273 -0.000221652 0.000053002 16 8 0.000109900 -0.000022993 -0.000182130 17 1 -0.000022416 0.000016854 0.000009223 18 1 -0.000005434 0.000019232 0.000004106 19 1 -0.000030642 0.000005176 0.000008867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675273 RMS 0.000157832 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 = 0.015575137 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 6.90939 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.257057 2.194547 0.739345 2 6 0 -0.990412 1.100964 0.470028 3 6 0 -0.633188 -0.250261 0.977311 4 6 0 0.405258 -0.465589 1.806134 5 1 0 -2.455638 2.208635 -0.716591 6 1 0 0.651543 2.182269 1.326588 7 6 0 -2.187964 1.206573 -0.380001 8 6 0 -1.464124 -1.378591 0.524377 9 6 0 -2.532888 -1.203420 -0.276643 10 6 0 -2.910797 0.127469 -0.736525 11 1 0 -1.169288 -2.369016 0.871650 12 1 0 -3.146604 -2.040048 -0.608749 13 1 0 -3.790095 0.206119 -1.373460 14 16 0 2.207389 -0.362851 -0.426815 15 8 0 2.222899 1.043521 -0.525976 16 8 0 1.845137 -1.458945 -1.233078 17 1 0 1.023355 0.323211 2.210171 18 1 0 0.665877 -1.442648 2.184993 19 1 0 -0.499544 3.179347 0.365835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343973 0.000000 3 C 2.484992 1.486860 0.000000 4 C 2.941602 2.487400 1.345988 0.000000 5 H 2.636988 2.186753 3.498113 4.658362 0.000000 6 H 1.081923 2.144511 2.773036 2.702179 3.718850 7 C 2.440785 1.472357 2.526260 3.781549 1.090445 8 C 3.777636 2.524985 1.472662 2.443576 3.923174 9 C 4.214002 2.871748 2.467746 3.676282 3.441169 10 C 3.673328 2.468065 2.875311 4.220551 2.130451 11 H 4.655725 3.497722 2.188079 2.641115 5.013192 12 H 5.300814 3.959657 3.469320 4.574528 4.305853 13 H 4.571668 3.469499 3.962381 5.306787 2.494459 14 S 3.738142 3.629464 3.170667 2.871288 5.332947 15 O 3.012654 3.364624 3.477209 3.319634 4.825198 16 O 4.653781 4.182588 3.533955 3.506683 5.675788 17 H 2.702717 2.772770 2.143117 1.080507 4.921804 18 H 4.021304 3.486310 2.137254 1.079862 5.612033 19 H 1.080806 2.138103 3.486255 4.022274 2.437258 6 7 8 9 10 6 H 0.000000 7 C 3.453582 0.000000 8 C 4.218923 2.832829 0.000000 9 C 4.916689 2.436744 1.347061 0.000000 10 C 4.600968 1.346871 2.439458 1.457934 0.000000 11 H 4.923067 3.922904 1.090169 2.129928 3.442604 12 H 5.999951 3.392914 2.133598 1.089445 2.184047 13 H 5.560897 2.134172 3.394588 2.184119 1.088594 14 S 3.460161 4.667378 3.926386 4.816568 5.150938 15 O 2.682891 4.416289 4.534756 5.265778 5.219034 16 O 4.608145 4.909036 3.747842 4.488559 5.038073 17 H 2.091664 4.219229 3.453344 4.600186 4.919236 18 H 3.725196 4.662830 2.701602 4.043387 4.877821 19 H 1.800614 2.701642 4.661582 4.874003 4.042684 11 12 13 14 15 11 H 0.000000 12 H 2.491903 0.000000 13 H 4.305864 2.458481 0.000000 14 S 4.136745 5.613496 6.098334 0.000000 15 O 5.010559 6.192481 6.129891 1.409948 0.000000 16 O 3.787463 5.064084 5.877753 1.408087 2.627743 17 H 3.721211 5.560563 6.002118 2.970911 3.073150 18 H 2.439439 4.764126 5.936051 3.219280 3.994334 19 H 5.611483 5.932860 4.763712 4.528018 3.573343 16 17 18 19 16 O 0.000000 17 H 3.963253 0.000000 18 H 3.615817 1.801855 0.000000 19 H 5.437629 3.725360 5.101998 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4982865 0.6984318 0.6054513 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8972417806 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= -0.000532 0.000275 0.000105 Rot= 1.000000 0.000002 -0.000018 -0.000095 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.125473280539E-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 -0.000238258 0.000115779 -0.000008985 2 6 -0.000215193 0.000078650 0.000042390 3 6 -0.000094480 0.000087147 -0.000006589 4 6 -0.000125725 0.000165558 0.000048021 5 1 -0.000032911 -0.000013474 0.000029707 6 1 -0.000021050 0.000013802 -0.000011548 7 6 -0.000299637 0.000017740 0.000163933 8 6 0.000050837 0.000034287 -0.000099791 9 6 -0.000002551 -0.000009378 -0.000051254 10 6 -0.000186606 -0.000036790 0.000124948 11 1 0.000013373 0.000017599 -0.000022284 12 1 0.000011933 0.000003616 -0.000009008 13 1 -0.000016788 -0.000009328 0.000020588 14 16 0.000494864 -0.000282859 -0.000139013 15 8 0.000609223 -0.000207802 0.000068121 16 8 0.000104966 -0.000010837 -0.000165786 17 1 -0.000020769 0.000014622 0.000007594 18 1 -0.000004551 0.000017692 0.000002580 19 1 -0.000026678 0.000003973 0.000006376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609223 RMS 0.000143905 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 = 0.017874383 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 7.17513 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.267048 2.199345 0.738505 2 6 0 -0.999187 1.104385 0.471800 3 6 0 -0.636932 -0.246362 0.976968 4 6 0 0.400065 -0.458649 1.808196 5 1 0 -2.474851 2.209754 -0.704089 6 1 0 0.644476 2.188467 1.321247 7 6 0 -2.200805 1.207637 -0.372873 8 6 0 -1.462026 -1.377370 0.519923 9 6 0 -2.533029 -1.204569 -0.278582 10 6 0 -2.919427 0.126377 -0.731332 11 1 0 -1.160989 -2.367693 0.862139 12 1 0 -3.142440 -2.043106 -0.613760 13 1 0 -3.801520 0.203231 -1.364625 14 16 0 2.215355 -0.367882 -0.428762 15 8 0 2.242251 1.038406 -0.523503 16 8 0 1.848450 -1.459605 -1.238610 17 1 0 1.014677 0.332092 2.213746 18 1 0 0.663799 -1.435065 2.186458 19 1 0 -0.513755 3.184004 0.367471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343911 0.000000 3 C 2.484987 1.486923 0.000000 4 C 2.941804 2.487355 1.345871 0.000000 5 H 2.637343 2.186811 3.498058 4.658014 0.000000 6 H 1.081935 2.144393 2.772892 2.702606 3.719226 7 C 2.440914 1.472420 2.526239 3.781283 1.090433 8 C 3.777385 2.525003 1.472701 2.443579 3.923197 9 C 4.213759 2.871761 2.467742 3.676150 3.441227 10 C 3.673245 2.468066 2.875241 4.220247 2.130458 11 H 4.655347 3.497695 2.188120 2.641281 5.013215 12 H 5.300461 3.959630 3.469333 4.574463 4.305885 13 H 4.571665 3.469526 3.962299 5.306430 2.494493 14 S 3.757059 3.648542 3.182198 2.882273 5.358922 15 O 3.039248 3.391445 3.491667 3.327408 4.863715 16 O 4.666072 4.196258 3.543708 3.518914 5.695686 17 H 2.702922 2.772447 2.142905 1.080505 4.920994 18 H 4.021440 3.486313 2.137237 1.079827 5.611693 19 H 1.080779 2.138070 3.486269 4.022397 2.437888 6 7 8 9 10 6 H 0.000000 7 C 3.453650 0.000000 8 C 4.218372 2.832868 0.000000 9 C 4.916166 2.436802 1.347040 0.000000 10 C 4.600728 1.346861 2.439449 1.457980 0.000000 11 H 4.922305 3.922940 1.090172 2.129928 3.442621 12 H 5.999266 3.392938 2.133597 1.089436 2.184082 13 H 5.560752 2.134173 3.394563 2.184139 1.088603 14 S 3.473487 4.689121 3.929656 4.823872 5.167381 15 O 2.697893 4.448829 4.543828 5.281498 5.245751 16 O 4.616368 4.925459 3.749460 4.492666 5.050279 17 H 2.092781 4.218590 3.453310 4.599918 4.918636 18 H 3.725446 4.662618 2.701814 4.043422 4.877613 19 H 1.800634 2.701902 4.661393 4.873851 4.042735 11 12 13 14 15 11 H 0.000000 12 H 2.491943 0.000000 13 H 4.305872 2.458498 0.000000 14 S 4.131025 5.616633 6.115946 0.000000 15 O 5.010346 6.204737 6.158910 1.409733 0.000000 16 O 3.780806 5.063585 5.890931 1.407953 2.628025 17 H 3.721453 5.560394 6.001425 2.985707 3.081940 18 H 2.439974 4.764283 5.935763 3.222667 3.994178 19 H 5.611145 5.932577 4.763881 4.549497 3.604579 16 17 18 19 16 O 0.000000 17 H 3.977954 0.000000 18 H 3.624236 1.801861 0.000000 19 H 5.451845 3.725351 5.102073 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4979566 0.6943646 0.6018014 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6063398958 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= -0.000529 0.000268 0.000082 Rot= 1.000000 0.000005 -0.000025 -0.000093 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.126173663547E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.68D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.04D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.34D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000206057 0.000099935 -0.000029583 2 6 -0.000194979 0.000071106 0.000030600 3 6 -0.000083990 0.000077411 -0.000013662 4 6 -0.000112381 0.000148818 0.000034972 5 1 -0.000029654 -0.000014636 0.000029237 6 1 -0.000019384 0.000011883 -0.000014592 7 6 -0.000278488 0.000016302 0.000157621 8 6 0.000046545 0.000031669 -0.000098756 9 6 -0.000007513 -0.000003936 -0.000043878 10 6 -0.000179988 -0.000035419 0.000126686 11 1 0.000011803 0.000018614 -0.000022338 12 1 0.000010261 0.000004412 -0.000007888 13 1 -0.000015385 -0.000009182 0.000021689 14 16 0.000456164 -0.000254940 -0.000112475 15 8 0.000548243 -0.000193941 0.000081357 16 8 0.000100940 0.000000240 -0.000150612 17 1 -0.000019298 0.000012544 0.000006165 18 1 -0.000003881 0.000016233 0.000001362 19 1 -0.000022956 0.000002888 0.000004096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548243 RMS 0.000131342 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 = 0.020623764 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 7.44085 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.276432 2.203889 0.736602 2 6 0 -1.007818 1.107693 0.473219 3 6 0 -0.640562 -0.242555 0.976266 4 6 0 0.394999 -0.451862 1.809858 5 1 0 -2.494465 2.210849 -0.690967 6 1 0 0.638359 2.194315 1.314258 7 6 0 -2.213924 1.208688 -0.365414 8 6 0 -1.459884 -1.376151 0.515151 9 6 0 -2.533441 -1.205633 -0.280379 10 6 0 -2.928539 0.125354 -0.725583 11 1 0 -1.152474 -2.366363 0.851987 12 1 0 -3.138652 -2.045995 -0.618552 13 1 0 -3.813741 0.200467 -1.354748 14 16 0 2.223389 -0.372858 -0.430427 15 8 0 2.261277 1.033298 -0.520341 16 8 0 1.851922 -1.459982 -1.244155 17 1 0 1.006029 0.340789 2.217086 18 1 0 0.661854 -1.427652 2.187450 19 1 0 -0.527285 3.188369 0.367958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343853 0.000000 3 C 2.484978 1.486978 0.000000 4 C 2.942059 2.487310 1.345761 0.000000 5 H 2.637741 2.186870 3.497973 4.657592 0.000000 6 H 1.081952 2.144293 2.772763 2.703164 3.719649 7 C 2.441053 1.472479 2.526198 3.780967 1.090420 8 C 3.777074 2.524996 1.472737 2.443598 3.923219 9 C 4.213453 2.871744 2.467725 3.676006 3.441286 10 C 3.673141 2.468053 2.875150 4.219899 2.130471 11 H 4.654886 3.497636 2.188163 2.641496 5.013234 12 H 5.300025 3.959567 3.469337 4.574399 4.305920 13 H 4.571652 3.469543 3.962191 5.306012 2.494540 14 S 3.775008 3.667330 3.193427 2.892772 5.385311 15 O 3.064335 3.417554 3.505467 3.334444 4.902328 16 O 4.677310 4.209565 3.553149 3.530711 5.715951 17 H 2.703272 2.772146 2.142706 1.080504 4.920097 18 H 4.021620 3.486311 2.137220 1.079793 5.611267 19 H 1.080753 2.138038 3.486275 4.022557 2.438579 6 7 8 9 10 6 H 0.000000 7 C 3.453733 0.000000 8 C 4.217751 2.832907 0.000000 9 C 4.915570 2.436857 1.347022 0.000000 10 C 4.600469 1.346852 2.439444 1.458025 0.000000 11 H 4.921439 3.922975 1.090174 2.129934 3.442643 12 H 5.998483 3.392958 2.133597 1.089427 2.184116 13 H 5.560595 2.134176 3.394538 2.184160 1.088611 14 S 3.485200 4.711184 3.932839 4.831507 5.184370 15 O 2.710641 4.481315 4.552442 5.297142 5.272635 16 O 4.622996 4.942174 3.751033 4.497218 5.063103 17 H 2.094239 4.217896 3.453287 4.599631 4.917981 18 H 3.725810 4.662349 2.702038 4.043437 4.877347 19 H 1.800654 2.702170 4.661143 4.873629 4.042761 11 12 13 14 15 11 H 0.000000 12 H 2.491992 0.000000 13 H 4.305884 2.458520 0.000000 14 S 4.124936 5.620166 6.134330 0.000000 15 O 5.009458 6.216987 6.188351 1.409537 0.000000 16 O 3.773821 5.063657 5.905003 1.407828 2.628293 17 H 3.721734 5.560213 6.000656 3.000096 3.090100 18 H 2.440579 4.764435 5.935393 3.225563 3.993314 19 H 5.610721 5.932201 4.764039 4.570117 3.634485 16 17 18 19 16 O 0.000000 17 H 3.992304 0.000000 18 H 3.632246 1.801865 0.000000 19 H 5.465043 3.725458 5.102181 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4981514 0.6903370 0.5981622 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3262258368 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= -0.000525 0.000260 0.000057 Rot= 1.000000 0.000009 -0.000031 -0.000090 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.126814592663E-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 -0.000176183 0.000084462 -0.000048883 2 6 -0.000176199 0.000064774 0.000019712 3 6 -0.000074699 0.000068291 -0.000019683 4 6 -0.000101059 0.000133240 0.000024122 5 1 -0.000026447 -0.000015821 0.000028942 6 1 -0.000018289 0.000009973 -0.000017713 7 6 -0.000258311 0.000015287 0.000152394 8 6 0.000041698 0.000029040 -0.000097847 9 6 -0.000012056 0.000001135 -0.000037112 10 6 -0.000173723 -0.000034440 0.000128261 11 1 0.000010172 0.000019661 -0.000022428 12 1 0.000008679 0.000005103 -0.000006916 13 1 -0.000013791 -0.000009124 0.000022870 14 16 0.000421128 -0.000229158 -0.000089404 15 8 0.000492193 -0.000180175 0.000092997 16 8 0.000097737 0.000010375 -0.000136623 17 1 -0.000017986 0.000010625 0.000004908 18 1 -0.000003384 0.000014839 0.000000404 19 1 -0.000019479 0.000001914 0.000001999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492193 RMS 0.000120099 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 = 0.023915640 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 7.70656 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.285099 2.208123 0.733527 2 6 0 -1.016255 1.110861 0.474250 3 6 0 -0.644075 -0.238872 0.975194 4 6 0 0.390042 -0.445276 1.811133 5 1 0 -2.514432 2.211923 -0.677184 6 1 0 0.633333 2.199724 1.305438 7 6 0 -2.227290 1.209724 -0.357604 8 6 0 -1.457730 -1.374949 0.510057 9 6 0 -2.534159 -1.206604 -0.282020 10 6 0 -2.938141 0.124413 -0.719240 11 1 0 -1.143790 -2.365039 0.841179 12 1 0 -3.135299 -2.048695 -0.623112 13 1 0 -3.826775 0.197856 -1.343761 14 16 0 2.231483 -0.377746 -0.431800 15 8 0 2.279885 1.028236 -0.516451 16 8 0 1.855574 -1.460049 -1.249700 17 1 0 0.997417 0.349240 2.220188 18 1 0 0.659990 -1.420458 2.188002 19 1 0 -0.539999 3.192395 0.367180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343799 0.000000 3 C 2.484965 1.487025 0.000000 4 C 2.942376 2.487266 1.345658 0.000000 5 H 2.638190 2.186932 3.497854 4.657080 0.000000 6 H 1.081975 2.144210 2.772649 2.703876 3.720129 7 C 2.441203 1.472536 2.526134 3.780592 1.090405 8 C 3.776692 2.524962 1.472772 2.443635 3.923240 9 C 4.213071 2.871694 2.467693 3.675849 3.441347 10 C 3.673011 2.468025 2.875035 4.219495 2.130492 11 H 4.654326 3.497540 2.188209 2.641769 5.013249 12 H 5.299491 3.959463 3.469328 4.574334 4.305957 13 H 4.571626 3.469548 3.962052 5.305517 2.494601 14 S 3.791819 3.685740 3.204334 2.902794 5.412052 15 O 3.087673 3.442797 3.518539 3.340717 4.940893 16 O 4.687340 4.222438 3.562257 3.542068 5.736558 17 H 2.703785 2.771866 2.142518 1.080503 4.919088 18 H 4.021852 3.486305 2.137203 1.079760 5.610743 19 H 1.080729 2.138005 3.486274 4.022763 2.439346 6 7 8 9 10 6 H 0.000000 7 C 3.453835 0.000000 8 C 4.217044 2.832948 0.000000 9 C 4.914886 2.436909 1.347006 0.000000 10 C 4.600181 1.346844 2.439442 1.458071 0.000000 11 H 4.920444 3.923007 1.090174 2.129947 3.442670 12 H 5.997579 3.392974 2.133599 1.089417 2.184150 13 H 5.560422 2.134182 3.394514 2.184183 1.088618 14 S 3.495058 4.733522 3.935962 4.839503 5.201904 15 O 2.720808 4.513624 4.560568 5.312673 5.299606 16 O 4.627801 4.959164 3.752594 4.502265 5.076575 17 H 2.096095 4.217129 3.453277 4.599318 4.917256 18 H 3.726305 4.662012 2.702279 4.043431 4.877011 19 H 1.800675 2.702452 4.660823 4.873328 4.042760 11 12 13 14 15 11 H 0.000000 12 H 2.492054 0.000000 13 H 4.305902 2.458549 0.000000 14 S 4.118529 5.624147 6.153493 0.000000 15 O 5.007897 6.229214 6.218140 1.409360 0.000000 16 O 3.766559 5.064378 5.920015 1.407710 2.628547 17 H 3.722062 5.560017 5.999789 3.014045 3.097572 18 H 2.441268 4.764585 5.934926 3.228034 3.991771 19 H 5.610197 5.931718 4.764187 4.589704 3.662804 16 17 18 19 16 O 0.000000 17 H 4.006255 0.000000 18 H 3.639887 1.801867 0.000000 19 H 5.477071 3.725696 5.102330 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4988962 0.6863565 0.5945457 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0578867521 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= -0.000519 0.000249 0.000030 Rot= 1.000000 0.000013 -0.000038 -0.000087 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.127402881661E-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 -0.000148720 0.000069140 -0.000067062 2 6 -0.000158709 0.000059837 0.000009643 3 6 -0.000066507 0.000059786 -0.000024836 4 6 -0.000091474 0.000118802 0.000015096 5 1 -0.000023298 -0.000017000 0.000028815 6 1 -0.000017838 0.000008052 -0.000020942 7 6 -0.000239039 0.000014703 0.000148240 8 6 0.000036387 0.000026420 -0.000097165 9 6 -0.000016224 0.000005853 -0.000030814 10 6 -0.000167894 -0.000033810 0.000129767 11 1 0.000008489 0.000020725 -0.000022560 12 1 0.000007172 0.000005682 -0.000006066 13 1 -0.000011998 -0.000009146 0.000024161 14 16 0.000389555 -0.000205549 -0.000069246 15 8 0.000440919 -0.000166555 0.000103300 16 8 0.000095275 0.000019653 -0.000123847 17 1 -0.000016812 0.000008871 0.000003801 18 1 -0.000003033 0.000013496 -0.000000334 19 1 -0.000016253 0.000001040 0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440919 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 = 0.027845151 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 7.97226 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.292939 2.211989 0.729172 2 6 0 -1.024439 1.113859 0.474856 3 6 0 -0.647465 -0.235349 0.973746 4 6 0 0.385181 -0.438945 1.812030 5 1 0 -2.534678 2.212980 -0.662714 6 1 0 0.629534 2.204600 1.294614 7 6 0 -2.240862 1.210745 -0.349432 8 6 0 -1.455595 -1.373777 0.504640 9 6 0 -2.535216 -1.207473 -0.283490 10 6 0 -2.948229 0.123569 -0.712274 11 1 0 -1.135002 -2.363738 0.829710 12 1 0 -3.132447 -2.051178 -0.627420 13 1 0 -3.840624 0.195428 -1.331604 14 16 0 2.239622 -0.382510 -0.432871 15 8 0 2.297971 1.023267 -0.511802 16 8 0 1.859424 -1.459783 -1.255227 17 1 0 0.988851 0.357379 2.223049 18 1 0 0.658156 -1.413539 2.188149 19 1 0 -0.551751 3.196027 0.365018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343748 0.000000 3 C 2.484949 1.487065 0.000000 4 C 2.942767 2.487220 1.345560 0.000000 5 H 2.638701 2.186997 3.497698 4.656463 0.000000 6 H 1.082006 2.144142 2.772550 2.704765 3.720678 7 C 2.441369 1.472590 2.526045 3.780145 1.090389 8 C 3.776229 2.524899 1.472804 2.443694 3.923259 9 C 4.212602 2.871606 2.467645 3.675672 3.441411 10 C 3.672850 2.467979 2.874892 4.219024 2.130521 11 H 4.653650 3.497403 2.188259 2.642109 5.013260 12 H 5.298843 3.959314 3.469308 4.574267 4.305997 13 H 4.571585 3.469541 3.961877 5.304932 2.494679 14 S 3.807313 3.703671 3.214886 2.912338 5.439057 15 O 3.109001 3.467003 3.530802 3.346196 4.979226 16 O 4.695999 4.234795 3.571001 3.552966 5.757464 17 H 2.704484 2.771602 2.142339 1.080502 4.917941 18 H 4.022145 3.486293 2.137184 1.079729 5.610103 19 H 1.080705 2.137972 3.486267 4.023022 2.440208 6 7 8 9 10 6 H 0.000000 7 C 3.453956 0.000000 8 C 4.216231 2.832991 0.000000 9 C 4.914092 2.436959 1.346993 0.000000 10 C 4.599857 1.346838 2.439444 1.458119 0.000000 11 H 4.919292 3.923039 1.090171 2.129968 3.442704 12 H 5.996529 3.392984 2.133603 1.089408 2.184184 13 H 5.560226 2.134190 3.394490 2.184208 1.088624 14 S 3.502817 4.756065 3.939056 4.847882 5.219960 15 O 2.728071 4.545604 4.568176 5.328042 5.326562 16 O 4.630553 4.976397 3.754181 4.507859 5.090710 17 H 2.098410 4.216271 3.453281 4.598973 4.916441 18 H 3.726950 4.661598 2.702541 4.043401 4.876595 19 H 1.800698 2.702754 4.660423 4.872937 4.042730 11 12 13 14 15 11 H 0.000000 12 H 2.492129 0.000000 13 H 4.305927 2.458583 0.000000 14 S 4.111868 5.628625 6.173421 0.000000 15 O 5.005673 6.241395 6.248179 1.409200 0.000000 16 O 3.759080 5.065832 5.936001 1.407600 2.628791 17 H 3.722449 5.559804 5.998802 3.027503 3.104290 18 H 2.442059 4.764733 5.934346 3.230139 3.989581 19 H 5.609555 5.931111 4.764327 4.608071 3.689257 16 17 18 19 16 O 0.000000 17 H 4.019749 0.000000 18 H 3.647194 1.801868 0.000000 19 H 5.487761 3.726078 5.102527 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5002156 0.6824334 0.5909668 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8024997637 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= -0.000512 0.000236 0.000001 Rot= 1.000000 0.000017 -0.000045 -0.000082 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.127945234048E-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 -0.000123765 0.000053753 -0.000084265 2 6 -0.000142386 0.000056472 0.000000328 3 6 -0.000059274 0.000051942 -0.000029279 4 6 -0.000083381 0.000105477 0.000007549 5 1 -0.000020200 -0.000018137 0.000028827 6 1 -0.000018089 0.000006084 -0.000024296 7 6 -0.000220613 0.000014546 0.000145119 8 6 0.000030641 0.000023813 -0.000096778 9 6 -0.000020021 0.000010209 -0.000024880 10 6 -0.000162583 -0.000033451 0.000131306 11 1 0.000006774 0.000021768 -0.000022732 12 1 0.000005733 0.000006133 -0.000005318 13 1 -0.000010002 -0.000009229 0.000025581 14 16 0.000361275 -0.000184091 -0.000051579 15 8 0.000394232 -0.000153197 0.000112527 16 8 0.000093488 0.000028169 -0.000112268 17 1 -0.000015755 0.000007292 0.000002827 18 1 -0.000002791 0.000012193 -0.000000895 19 1 -0.000013281 0.000000254 -0.000001773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394232 RMS 0.000101446 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 = 0.032504733 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 8.23795 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.299841 2.215425 0.723441 2 6 0 -1.032308 1.116655 0.475003 3 6 0 -0.650722 -0.232025 0.971914 4 6 0 0.380411 -0.432928 1.812557 5 1 0 -2.555102 2.214024 -0.647552 6 1 0 0.627082 2.208845 1.281644 7 6 0 -2.254577 1.211748 -0.340897 8 6 0 -1.453517 -1.372652 0.498910 9 6 0 -2.536647 -1.208230 -0.284769 10 6 0 -2.958785 0.122838 -0.704664 11 1 0 -1.126182 -2.362479 0.817590 12 1 0 -3.130163 -2.053416 -0.631448 13 1 0 -3.855272 0.193219 -1.318236 14 16 0 2.247781 -0.387112 -0.433627 15 8 0 2.315415 1.018441 -0.506371 16 8 0 1.863486 -1.459159 -1.260716 17 1 0 0.980355 0.365132 2.225659 18 1 0 0.656307 -1.406956 2.187923 19 1 0 -0.562396 3.199213 0.361363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343698 0.000000 3 C 2.484928 1.487099 0.000000 4 C 2.943245 2.487173 1.345466 0.000000 5 H 2.639285 2.187065 3.497497 4.655720 0.000000 6 H 1.082045 2.144090 2.772464 2.705860 3.721306 7 C 2.441552 1.472643 2.525926 3.779614 1.090371 8 C 3.775670 2.524805 1.472835 2.443776 3.923278 9 C 4.212031 2.871478 2.467578 3.675472 3.441479 10 C 3.672654 2.467915 2.874717 4.218472 2.130559 11 H 4.652839 3.497221 2.188313 2.642527 5.013266 12 H 5.298061 3.959114 3.469274 4.574197 4.306042 13 H 4.571526 3.469520 3.961661 5.304237 2.494777 14 S 3.821306 3.721009 3.225045 2.921390 5.466201 15 O 3.128062 3.489984 3.542168 3.350841 5.017099 16 O 4.703130 4.246547 3.579348 3.563379 5.778595 17 H 2.705392 2.771352 2.142168 1.080502 4.916625 18 H 4.022508 3.486276 2.137163 1.079698 5.609328 19 H 1.080682 2.137938 3.486253 4.023344 2.441185 6 7 8 9 10 6 H 0.000000 7 C 3.454099 0.000000 8 C 4.215292 2.833037 0.000000 9 C 4.913169 2.437008 1.346981 0.000000 10 C 4.599487 1.346834 2.439450 1.458169 0.000000 11 H 4.917955 3.923069 1.090166 2.129999 3.442745 12 H 5.995305 3.392988 2.133610 1.089397 2.184219 13 H 5.560001 2.134202 3.394466 2.184236 1.088629 14 S 3.508249 4.778721 3.942147 4.856660 5.238496 15 O 2.732129 4.577070 4.575234 5.343189 5.353374 16 O 4.631041 4.993821 3.755832 4.514045 5.105507 17 H 2.101248 4.215300 3.453301 4.598589 4.915518 18 H 3.727762 4.661093 2.702831 4.043346 4.876086 19 H 1.800723 2.703084 4.659932 4.872444 4.042669 11 12 13 14 15 11 H 0.000000 12 H 2.492222 0.000000 13 H 4.305958 2.458624 0.000000 14 S 4.105028 5.633648 6.194075 0.000000 15 O 5.002807 6.253500 6.278335 1.409058 0.000000 16 O 3.751461 5.068101 5.952970 1.407495 2.629026 17 H 3.722904 5.559567 5.997668 3.040402 3.110174 18 H 2.442970 4.764883 5.933637 3.231934 3.986779 19 H 5.608780 5.930363 4.764460 4.625022 3.713559 16 17 18 19 16 O 0.000000 17 H 4.032712 0.000000 18 H 3.654191 1.801867 0.000000 19 H 5.496951 3.726620 5.102778 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5021302 0.6785813 0.5874431 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5613920616 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= -0.000502 0.000220 -0.000029 Rot= 1.000000 0.000022 -0.000052 -0.000077 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.128448227481E-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 -0.000101418 0.000038123 -0.000100597 2 6 -0.000127074 0.000054798 -0.000008298 3 6 -0.000052907 0.000044795 -0.000033158 4 6 -0.000076526 0.000093223 0.000001171 5 1 -0.000017179 -0.000019176 0.000028945 6 1 -0.000019062 0.000004051 -0.000027767 7 6 -0.000202986 0.000014787 0.000142977 8 6 0.000024509 0.000021244 -0.000096724 9 6 -0.000023474 0.000014156 -0.000019179 10 6 -0.000157827 -0.000033231 0.000132917 11 1 0.000005048 0.000022732 -0.000022925 12 1 0.000004360 0.000006443 -0.000004655 13 1 -0.000007810 -0.000009349 0.000027125 14 16 0.000336144 -0.000164729 -0.000036023 15 8 0.000351904 -0.000140213 0.000120915 16 8 0.000092307 0.000035986 -0.000101886 17 1 -0.000014791 0.000005899 0.000001965 18 1 -0.000002637 0.000010926 -0.000001311 19 1 -0.000010580 -0.000000464 -0.000003492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351904 RMS 0.000093989 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 = 0.037939524 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 8.50362 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.305711 2.218372 0.716267 2 6 0 -1.039794 1.119218 0.474661 3 6 0 -0.653835 -0.228938 0.969698 4 6 0 0.375732 -0.427285 1.812719 5 1 0 -2.575573 2.215059 -0.631722 6 1 0 0.626064 2.212364 1.266433 7 6 0 -2.268355 1.212733 -0.332014 8 6 0 -1.451538 -1.371591 0.492888 9 6 0 -2.538479 -1.208866 -0.285835 10 6 0 -2.969773 0.122235 -0.696401 11 1 0 -1.117421 -2.361281 0.804857 12 1 0 -3.128518 -2.055382 -0.635161 13 1 0 -3.870669 0.191261 -1.303641 14 16 0 2.255931 -0.391510 -0.434062 15 8 0 2.332088 1.013809 -0.500146 16 8 0 1.867767 -1.458158 -1.266141 17 1 0 0.971965 0.372423 2.227997 18 1 0 0.654404 -1.400773 2.187351 19 1 0 -0.571801 3.201899 0.356132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343648 0.000000 3 C 2.484903 1.487128 0.000000 4 C 2.943820 2.487124 1.345375 0.000000 5 H 2.639954 2.187137 3.497248 4.654834 0.000000 6 H 1.082093 2.144051 2.772390 2.707183 3.722026 7 C 2.441756 1.472695 2.525776 3.778986 1.090351 8 C 3.775003 2.524677 1.472866 2.443886 3.923297 9 C 4.211345 2.871304 2.467491 3.675245 3.441552 10 C 3.672417 2.467829 2.874505 4.217827 2.130608 11 H 4.651875 3.496988 2.188372 2.643034 5.013267 12 H 5.297129 3.958858 3.469226 4.574121 4.306092 13 H 4.571448 3.469484 3.961397 5.303417 2.494896 14 S 3.833634 3.737630 3.234765 2.929924 5.493332 15 O 3.144617 3.511545 3.552547 3.354613 5.054250 16 O 4.708591 4.257602 3.587260 3.573268 5.799852 17 H 2.706531 2.771112 2.142002 1.080501 4.915112 18 H 4.022949 3.486254 2.137139 1.079669 5.608401 19 H 1.080660 2.137902 3.486235 4.023735 2.442296 6 7 8 9 10 6 H 0.000000 7 C 3.454266 0.000000 8 C 4.214206 2.833087 0.000000 9 C 4.912096 2.437056 1.346972 0.000000 10 C 4.599065 1.346830 2.439460 1.458221 0.000000 11 H 4.916403 3.923098 1.090158 2.130041 3.442794 12 H 5.993880 3.392987 2.133619 1.089387 2.184255 13 H 5.559744 2.134216 3.394440 2.184266 1.088632 14 S 3.511169 4.801371 3.945265 4.865841 5.257446 15 O 2.732737 4.607809 4.581710 5.358044 5.379884 16 O 4.629092 5.011363 3.757587 4.520858 5.120942 17 H 2.104669 4.214196 3.453339 4.598157 4.914468 18 H 3.728760 4.660486 2.703154 4.043264 4.875473 19 H 1.800752 2.703446 4.659340 4.871837 4.042577 11 12 13 14 15 11 H 0.000000 12 H 2.492335 0.000000 13 H 4.305997 2.458671 0.000000 14 S 4.098100 5.639256 6.215386 0.000000 15 O 4.999337 6.265491 6.308438 1.408931 0.000000 16 O 3.743797 5.071261 5.970900 1.407397 2.629252 17 H 3.723439 5.559305 5.996365 3.052658 3.115136 18 H 2.444019 4.765037 5.932780 3.233467 3.983399 19 H 5.607854 5.929458 4.764590 4.640373 3.735441 16 17 18 19 16 O 0.000000 17 H 4.045058 0.000000 18 H 3.660895 1.801866 0.000000 19 H 5.504489 3.727334 5.103090 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5046530 0.6748165 0.5839947 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3359476196 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= -0.000490 0.000201 -0.000060 Rot= 1.000000 0.000026 -0.000059 -0.000071 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.128918249977E-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 -0.000081760 0.000022147 -0.000116115 2 6 -0.000112625 0.000054841 -0.000016262 3 6 -0.000047305 0.000038372 -0.000036605 4 6 -0.000070672 0.000081998 -0.000004325 5 1 -0.000014267 -0.000020048 0.000029125 6 1 -0.000020716 0.000001944 -0.000031306 7 6 -0.000186176 0.000015368 0.000141683 8 6 0.000018039 0.000018729 -0.000096971 9 6 -0.000026606 0.000017655 -0.000013637 10 6 -0.000153620 -0.000033000 0.000134614 11 1 0.000003346 0.000023544 -0.000023114 12 1 0.000003051 0.000006601 -0.000004047 13 1 -0.000005459 -0.000009470 0.000028763 14 16 0.000314016 -0.000147352 -0.000022260 15 8 0.000313673 -0.000127735 0.000128679 16 8 0.000091674 0.000043149 -0.000092683 17 1 -0.000013887 0.000004702 0.000001200 18 1 -0.000002545 0.000009694 -0.000001622 19 1 -0.000008161 -0.000001138 -0.000005117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314016 RMS 0.000087740 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 7 Maximum DWI gradient std dev = 0.044303966 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 = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 8.76927 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.310480 2.220778 0.707620 2 6 0 -1.046836 1.121520 0.473809 3 6 0 -0.656791 -0.226125 0.967104 4 6 0 0.371158 -0.422075 1.812515 5 1 0 -2.595934 2.216089 -0.615280 6 1 0 0.626524 2.215074 1.248954 7 6 0 -2.282098 1.213699 -0.322814 8 6 0 -1.449700 -1.370607 0.486608 9 6 0 -2.540737 -1.209372 -0.286666 10 6 0 -2.981137 0.121776 -0.687499 11 1 0 -1.108818 -2.360161 0.791572 12 1 0 -3.127575 -2.057051 -0.638518 13 1 0 -3.886738 0.189587 -1.287842 14 16 0 2.264036 -0.395667 -0.434170 15 8 0 2.347863 1.009422 -0.493136 16 8 0 1.872269 -1.456769 -1.271477 17 1 0 0.963731 0.379185 2.230033 18 1 0 0.652423 -1.395050 2.186456 19 1 0 -0.579861 3.204042 0.349283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343599 0.000000 3 C 2.484874 1.487152 0.000000 4 C 2.944503 2.487072 1.345287 0.000000 5 H 2.640717 2.187213 3.496945 4.653787 0.000000 6 H 1.082151 2.144025 2.772325 2.708757 3.722849 7 C 2.441983 1.472745 2.525590 3.778248 1.090328 8 C 3.774217 2.524512 1.472895 2.444026 3.923315 9 C 4.210532 2.871083 2.467380 3.674987 3.441631 10 C 3.672135 2.467720 2.874252 4.217075 2.130668 11 H 4.650741 3.496700 2.188435 2.643640 5.013263 12 H 5.296030 3.958542 3.469162 4.574040 4.306148 13 H 4.571348 3.469431 3.961080 5.302454 2.495041 14 S 3.844165 3.753419 3.244001 2.937904 5.520270 15 O 3.158479 3.531506 3.561857 3.357466 5.090393 16 O 4.712280 4.267877 3.594701 3.582588 5.821111 17 H 2.707919 2.770878 2.141841 1.080500 4.913374 18 H 4.023475 3.486225 2.137112 1.079640 5.607306 19 H 1.080638 2.137866 3.486210 4.024203 2.443559 6 7 8 9 10 6 H 0.000000 7 C 3.454459 0.000000 8 C 4.212954 2.833142 0.000000 9 C 4.910855 2.437104 1.346964 0.000000 10 C 4.598582 1.346828 2.439474 1.458278 0.000000 11 H 4.914609 3.923126 1.090146 2.130094 3.442853 12 H 5.992233 3.392979 2.133631 1.089375 2.184291 13 H 5.559448 2.134233 3.394412 2.184298 1.088634 14 S 3.511455 4.823878 3.948439 4.875419 5.276718 15 O 2.729740 4.637595 4.587583 5.372531 5.405916 16 O 4.624596 5.028930 3.759490 4.528320 5.136962 17 H 2.108723 4.212939 3.453397 4.597672 4.913271 18 H 3.729956 4.659767 2.703516 4.043152 4.874744 19 H 1.800786 2.703848 4.658636 4.871108 4.042451 11 12 13 14 15 11 H 0.000000 12 H 2.492471 0.000000 13 H 4.306043 2.458725 0.000000 14 S 4.091189 5.645478 6.237250 0.000000 15 O 4.995319 6.277325 6.338291 1.408822 0.000000 16 O 3.736197 5.075374 5.989734 1.407303 2.629469 17 H 3.724063 5.559012 5.994868 3.064174 3.119081 18 H 2.445222 4.765198 5.931762 3.234772 3.979475 19 H 5.606761 5.928380 4.764720 4.653971 3.754676 16 17 18 19 16 O 0.000000 17 H 4.056691 0.000000 18 H 3.667307 1.801866 0.000000 19 H 5.510260 3.728232 5.103467 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5077858 0.6711563 0.5806423 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1274612827 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= -0.000475 0.000180 -0.000092 Rot= 1.000000 0.000031 -0.000066 -0.000065 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.129361388321E-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 -0.000064804 0.000005884 -0.000130817 2 6 -0.000098945 0.000056444 -0.000023588 3 6 -0.000042407 0.000032680 -0.000039739 4 6 -0.000065568 0.000071730 -0.000009210 5 1 -0.000011506 -0.000020680 0.000029296 6 1 -0.000022939 -0.000000224 -0.000034816 7 6 -0.000170215 0.000016191 0.000141059 8 6 0.000011328 0.000016313 -0.000097454 9 6 -0.000029466 0.000020636 -0.000008179 10 6 -0.000149956 -0.000032558 0.000136412 11 1 0.000001702 0.000024124 -0.000023260 12 1 0.000001814 0.000006607 -0.000003477 13 1 -0.000003012 -0.000009550 0.000030440 14 16 0.000294741 -0.000131778 -0.000010034 15 8 0.000279241 -0.000115956 0.000135989 16 8 0.000091525 0.000049723 -0.000084609 17 1 -0.000013012 0.000003704 0.000000514 18 1 -0.000002497 0.000008503 -0.000001857 19 1 -0.000006026 -0.000001793 -0.000006668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294741 RMS 0.000082651 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 = 0.051119174 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 = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 9.03492 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.314115 2.222605 0.697518 2 6 0 -1.053381 1.123539 0.472439 3 6 0 -0.659581 -0.223615 0.964145 4 6 0 0.366709 -0.417343 1.811943 5 1 0 -2.616013 2.217120 -0.598316 6 1 0 0.628445 2.216911 1.229259 7 6 0 -2.295702 1.214647 -0.313348 8 6 0 -1.448047 -1.369715 0.480118 9 6 0 -2.543432 -1.209741 -0.287238 10 6 0 -2.992802 0.121472 -0.677991 11 1 0 -1.100481 -2.359134 0.777827 12 1 0 -3.127386 -2.058401 -0.641477 13 1 0 -3.903367 0.188221 -1.270900 14 16 0 2.272059 -0.399551 -0.433955 15 8 0 2.362628 1.005323 -0.485366 16 8 0 1.876984 -1.454990 -1.276699 17 1 0 0.955719 0.385358 2.231725 18 1 0 0.650355 -1.389838 2.185255 19 1 0 -0.586514 3.205610 0.340821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343547 0.000000 3 C 2.484840 1.487171 0.000000 4 C 2.945300 2.487015 1.345199 0.000000 5 H 2.641581 2.187293 3.496584 4.652566 0.000000 6 H 1.082220 2.144010 2.772267 2.710595 3.723780 7 C 2.442236 1.472794 2.525367 3.777391 1.090302 8 C 3.773304 2.524309 1.472924 2.444199 3.923333 9 C 4.209584 2.870812 2.467246 3.674694 3.441717 10 C 3.671805 2.467587 2.873956 4.216208 2.130741 11 H 4.649425 3.496355 2.188504 2.644351 5.013254 12 H 5.294753 3.958163 3.469081 4.573952 4.306210 13 H 4.571227 3.469362 3.960705 5.301337 2.495211 14 S 3.852821 3.768277 3.252715 2.945290 5.546822 15 O 3.169534 3.549716 3.570030 3.359360 5.125239 16 O 4.714144 4.277305 3.601642 3.591288 5.842227 17 H 2.709566 2.770647 2.141682 1.080500 4.911390 18 H 4.024091 3.486190 2.137082 1.079613 5.606030 19 H 1.080617 2.137828 3.486181 4.024751 2.444987 6 7 8 9 10 6 H 0.000000 7 C 3.454679 0.000000 8 C 4.211522 2.833201 0.000000 9 C 4.909432 2.437152 1.346958 0.000000 10 C 4.598033 1.346827 2.439492 1.458338 0.000000 11 H 4.912552 3.923153 1.090131 2.130159 3.442920 12 H 5.990344 3.392964 2.133646 1.089362 2.184329 13 H 5.559110 2.134254 3.394381 2.184333 1.088634 14 S 3.509077 4.846094 3.951701 4.885376 5.296205 15 O 2.723100 4.666203 4.592843 5.386575 5.431292 16 O 4.617525 5.046416 3.761583 4.536437 5.153494 17 H 2.113441 4.211515 3.453476 4.597127 4.911915 18 H 3.731360 4.658928 2.703921 4.043011 4.873893 19 H 1.800825 2.704293 4.657815 4.870248 4.042291 11 12 13 14 15 11 H 0.000000 12 H 2.492631 0.000000 13 H 4.306097 2.458786 0.000000 14 S 4.084411 5.652333 6.259540 0.000000 15 O 4.990827 6.288961 6.367685 1.408728 0.000000 16 O 3.728787 5.080485 6.009378 1.407215 2.629677 17 H 3.724784 5.558687 5.993160 3.074847 3.121911 18 H 2.446592 4.765366 5.930570 3.235871 3.975034 19 H 5.605490 5.927121 4.764851 4.665716 3.771112 16 17 18 19 16 O 0.000000 17 H 4.067511 0.000000 18 H 3.673417 1.801868 0.000000 19 H 5.514199 3.729319 5.103913 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5115174 0.6676174 0.5774053 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9369659035 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= -0.000458 0.000157 -0.000123 Rot= 1.000000 0.000036 -0.000072 -0.000057 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.129783277482E-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 -0.000050479 -0.000010442 -0.000144634 2 6 -0.000085992 0.000059278 -0.000030307 3 6 -0.000038145 0.000027714 -0.000042670 4 6 -0.000060984 0.000062337 -0.000013720 5 1 -0.000008960 -0.000021006 0.000029399 6 1 -0.000025539 -0.000002408 -0.000038158 7 6 -0.000155184 0.000017127 0.000140843 8 6 0.000004450 0.000014024 -0.000098042 9 6 -0.000032117 0.000023048 -0.000002746 10 6 -0.000146763 -0.000031725 0.000138259 11 1 0.000000160 0.000024395 -0.000023324 12 1 0.000000656 0.000006468 -0.000002920 13 1 -0.000000560 -0.000009546 0.000032078 14 16 0.000278142 -0.000117787 0.000000934 15 8 0.000248309 -0.000105006 0.000142937 16 8 0.000091792 0.000055700 -0.000077640 17 1 -0.000012134 0.000002909 -0.000000104 18 1 -0.000002473 0.000007365 -0.000002054 19 1 -0.000004181 -0.000002444 -0.000008134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278142 RMS 0.000078644 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 = 0.058146395 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 = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 9.30056 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.316629 2.223831 0.686030 2 6 0 -1.059393 1.125264 0.470557 3 6 0 -0.662195 -0.221429 0.960841 4 6 0 0.362415 -0.413125 1.810991 5 1 0 -2.635637 2.218154 -0.580949 6 1 0 0.631751 2.217842 1.207485 7 6 0 -2.309061 1.215577 -0.303677 8 6 0 -1.446623 -1.368922 0.473476 9 6 0 -2.546572 -1.209969 -0.287529 10 6 0 -3.004687 0.121333 -0.667930 11 1 0 -1.092515 -2.358214 0.763738 12 1 0 -3.127991 -2.059420 -0.643990 13 1 0 -3.920426 0.187181 -1.252913 14 16 0 2.279969 -0.403140 -0.433425 15 8 0 2.376298 1.001542 -0.476883 16 8 0 1.881899 -1.452829 -1.281785 17 1 0 0.948002 0.390902 2.233019 18 1 0 0.648208 -1.385173 2.183753 19 1 0 -0.591751 3.206590 0.330810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343494 0.000000 3 C 2.484801 1.487188 0.000000 4 C 2.946214 2.486955 1.345113 0.000000 5 H 2.642549 2.187377 3.496163 4.651164 0.000000 6 H 1.082301 2.144004 2.772214 2.712701 3.724825 7 C 2.442515 1.472842 2.525105 3.776410 1.090273 8 C 3.772259 2.524068 1.472953 2.444405 3.923351 9 C 4.208497 2.870489 2.467086 3.674365 3.441810 10 C 3.671425 2.467428 2.873613 4.215220 2.130827 11 H 4.647921 3.495951 2.188578 2.645172 5.013238 12 H 5.293294 3.957718 3.468984 4.573857 4.306278 13 H 4.571082 3.469274 3.960270 5.300057 2.495410 14 S 3.859595 3.782134 3.260878 2.952036 5.572802 15 O 3.177769 3.566079 3.577031 3.360264 5.158533 16 O 4.714197 4.285845 3.608065 3.599317 5.863056 17 H 2.711475 2.770414 2.141523 1.080499 4.909148 18 H 4.024798 3.486149 2.137047 1.079586 5.604568 19 H 1.080596 2.137787 3.486146 4.025383 2.446585 6 7 8 9 10 6 H 0.000000 7 C 3.454926 0.000000 8 C 4.209902 2.833267 0.000000 9 C 4.907819 2.437200 1.346953 0.000000 10 C 4.597413 1.346828 2.439515 1.458403 0.000000 11 H 4.910223 3.923179 1.090111 2.130237 3.442997 12 H 5.988204 3.392944 2.133664 1.089349 2.184368 13 H 5.558727 2.134279 3.394345 2.184369 1.088632 14 S 3.504105 4.867881 3.955084 4.895687 5.315792 15 O 2.712918 4.693442 4.597499 5.400118 5.455847 16 O 4.607945 5.063717 3.763913 4.545204 5.170448 17 H 2.118831 4.209914 3.453578 4.596520 4.910390 18 H 3.732973 4.657966 2.704372 4.042839 4.872915 19 H 1.800872 2.704785 4.656873 4.869256 4.042098 11 12 13 14 15 11 H 0.000000 12 H 2.492818 0.000000 13 H 4.306158 2.458853 0.000000 14 S 4.077887 5.659826 6.282112 0.000000 15 O 4.985956 6.300366 6.396416 1.408651 0.000000 16 O 3.721697 5.086623 6.029713 1.407133 2.629874 17 H 3.725605 5.558326 5.991229 3.084569 3.123536 18 H 2.448135 4.765546 5.929198 3.236766 3.970099 19 H 5.604037 5.925675 4.764985 4.675573 3.784696 16 17 18 19 16 O 0.000000 17 H 4.077421 0.000000 18 H 3.679202 1.801873 0.000000 19 H 5.516303 3.730595 5.104428 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5158233 0.6642133 0.5742992 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7650406002 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= -0.000439 0.000133 -0.000154 Rot= 1.000000 0.000041 -0.000078 -0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.130188928750E-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 -0.000038639 -0.000026423 -0.000157398 2 6 -0.000073796 0.000062849 -0.000036456 3 6 -0.000034478 0.000023423 -0.000045488 4 6 -0.000056692 0.000053730 -0.000018063 5 1 -0.000006686 -0.000020985 0.000029378 6 1 -0.000028279 -0.000004538 -0.000041159 7 6 -0.000141189 0.000018033 0.000140741 8 6 -0.000002487 0.000011897 -0.000098570 9 6 -0.000034639 0.000024862 0.000002680 10 6 -0.000143951 -0.000030363 0.000140084 11 1 -0.000001246 0.000024311 -0.000023268 12 1 -0.000000418 0.000006204 -0.000002349 13 1 0.000001792 -0.000009420 0.000033597 14 16 0.000263981 -0.000105121 0.000010797 15 8 0.000220586 -0.000095102 0.000149543 16 8 0.000092433 0.000061149 -0.000071650 17 1 -0.000011225 0.000002309 -0.000000669 18 1 -0.000002453 0.000006289 -0.000002244 19 1 -0.000002614 -0.000003104 -0.000009504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263981 RMS 0.000075607 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 = 0.064861017 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 = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 9.56621 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.318083 2.224458 0.673272 2 6 0 -1.064857 1.126692 0.468183 3 6 0 -0.664632 -0.219574 0.957216 4 6 0 0.358313 -0.409435 1.809646 5 1 0 -2.654650 2.219198 -0.563316 6 1 0 0.636302 2.217863 1.183842 7 6 0 -2.322078 1.216492 -0.293875 8 6 0 -1.445465 -1.368233 0.466748 9 6 0 -2.550152 -1.210054 -0.287521 10 6 0 -3.016704 0.121363 -0.657384 11 1 0 -1.085022 -2.357404 0.749434 12 1 0 -3.129414 -2.060106 -0.646015 13 1 0 -3.937775 0.186477 -1.234009 14 16 0 2.287737 -0.406423 -0.432597 15 8 0 2.388829 0.998095 -0.467749 16 8 0 1.887001 -1.450305 -1.286720 17 1 0 0.940658 0.395800 2.233853 18 1 0 0.646008 -1.381072 2.181943 19 1 0 -0.595627 3.206988 0.319365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343437 0.000000 3 C 2.484756 1.487201 0.000000 4 C 2.947244 2.486890 1.345028 0.000000 5 H 2.643620 2.187465 3.495683 4.649581 0.000000 6 H 1.082393 2.144006 2.772163 2.715069 3.725980 7 C 2.442819 1.472889 2.524805 3.775305 1.090240 8 C 3.771084 2.523791 1.472982 2.444644 3.923369 9 C 4.207271 2.870117 2.466902 3.673999 3.441911 10 C 3.670996 2.467245 2.873223 4.214110 2.130926 11 H 4.646231 3.495488 2.188657 2.646101 5.013216 12 H 5.291653 3.957211 3.468870 4.573754 4.306354 13 H 4.570915 3.469168 3.959774 5.298615 2.495636 14 S 3.864554 3.794962 3.268483 2.958098 5.598050 15 O 3.183279 3.580566 3.582857 3.360158 5.190078 16 O 4.712521 4.293491 3.613970 3.606630 5.883466 17 H 2.713638 2.770177 2.141364 1.080499 4.906646 18 H 4.025594 3.486103 2.137009 1.079561 5.602922 19 H 1.080576 2.137745 3.486107 4.026096 2.448353 6 7 8 9 10 6 H 0.000000 7 C 3.455199 0.000000 8 C 4.208095 2.833337 0.000000 9 C 4.906017 2.437249 1.346950 0.000000 10 C 4.596724 1.346830 2.439541 1.458472 0.000000 11 H 4.907620 3.923205 1.090087 2.130327 3.443083 12 H 5.985817 3.392917 2.133685 1.089335 2.184408 13 H 5.558301 2.134306 3.394305 2.184408 1.088627 14 S 3.496711 4.889120 3.958624 4.906327 5.335371 15 O 2.699433 4.719171 4.601587 5.413126 5.479453 16 O 4.596018 5.080738 3.766526 4.554607 5.187729 17 H 2.124869 4.208133 3.453701 4.595850 4.908694 18 H 3.734787 4.656881 2.704869 4.042639 4.871811 19 H 1.800926 2.705323 4.655813 4.868134 4.041873 11 12 13 14 15 11 H 0.000000 12 H 2.493031 0.000000 13 H 4.306226 2.458927 0.000000 14 S 4.071736 5.667957 6.304823 0.000000 15 O 4.980818 6.311527 6.424313 1.408590 0.000000 16 O 3.715060 5.093798 6.050608 1.407056 2.630059 17 H 3.726528 5.557931 5.989073 3.093241 3.123878 18 H 2.449851 4.765736 5.927647 3.237443 3.964685 19 H 5.602404 5.924045 4.765125 4.683585 3.795488 16 17 18 19 16 O 0.000000 17 H 4.086331 0.000000 18 H 3.684627 1.801884 0.000000 19 H 5.516641 3.732052 5.105011 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5206676 0.6609516 0.5713335 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6116760618 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo IRC PM6.chk" B after Tr= -0.000419 0.000108 -0.000182 Rot= 1.000000 0.000046 -0.000083 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.130582557246E-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 -0.000029072 -0.000041525 -0.000168874 2 6 -0.000062486 0.000066553 -0.000042070 3 6 -0.000031377 0.000019730 -0.000048256 4 6 -0.000052487 0.000045819 -0.000022417 5 1 -0.000004712 -0.000020613 0.000029170 6 1 -0.000030893 -0.000006530 -0.000043645 7 6 -0.000128326 0.000018774 0.000140441 8 6 -0.000009397 0.000009971 -0.000098860 9 6 -0.000037105 0.000026087 0.000008114 10 6 -0.000141418 -0.000028388 0.000141818 11 1 -0.000002491 0.000023858 -0.000023069 12 1 -0.000001399 0.000005847 -0.000001750 13 1 0.000003956 -0.000009155 0.000034905 14 16 0.000252006 -0.000093536 0.000019713 15 8 0.000195823 -0.000086375 0.000155724 16 8 0.000093389 0.000066070 -0.000066533 17 1 -0.000010268 0.000001874 -0.000001201 18 1 -0.000002424 0.000005297 -0.000002450 19 1 -0.000001318 -0.000003759 -0.000010759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252006 RMS 0.000073384 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 = 0.070785071 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 9.83187 # 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 -9.83187 2 -0.00761 -9.56621 3 -0.00757 -9.30056 4 -0.00753 -9.03492 5 -0.00748 -8.76927 6 -0.00744 -8.50362 7 -0.00739 -8.23795 8 -0.00733 -7.97226 9 -0.00727 -7.70656 10 -0.00721 -7.44085 11 -0.00714 -7.17513 12 -0.00706 -6.90939 13 -0.00698 -6.64365 14 -0.00689 -6.37791 15 -0.00679 -6.11216 16 -0.00667 -5.84641 17 -0.00655 -5.58065 18 -0.00642 -5.31490 19 -0.00627 -5.04915 20 -0.00611 -4.78340 21 -0.00594 -4.51765 22 -0.00574 -4.25190 23 -0.00553 -3.98615 24 -0.00529 -3.72039 25 -0.00503 -3.45464 26 -0.00474 -3.18889 27 -0.00442 -2.92314 28 -0.00407 -2.65739 29 -0.00369 -2.39163 30 -0.00327 -2.12588 31 -0.00282 -1.86013 32 -0.00235 -1.59438 33 -0.00185 -1.32863 34 -0.00135 -1.06289 35 -0.00087 -0.79715 36 -0.00044 -0.53142 37 -0.00013 -0.26572 38 0.00000 0.00000 39 -0.00017 0.26572 40 -0.00080 0.53138 41 -0.00206 0.79708 42 -0.00415 1.06281 43 -0.00720 1.32855 44 -0.01126 1.59431 45 -0.01620 1.86007 46 -0.02185 2.12583 47 -0.02791 2.39160 48 -0.03411 2.65735 49 -0.04014 2.92310 50 -0.04570 3.18880 51 -0.05053 3.45436 52 -0.05443 3.71956 53 -0.05741 3.98412 54 -0.05962 4.24848 55 -0.06131 4.51301 56 -0.06262 4.77757 57 -0.06370 5.04252 58 -0.06462 5.30785 59 -0.06542 5.57334 60 -0.06613 5.83890 61 -0.06676 6.10449 62 -0.06732 6.37008 63 -0.06783 6.63570 64 -0.06828 6.90133 65 -0.06870 7.16699 66 -0.06907 7.43268 67 -0.06941 7.69838 68 -0.06971 7.96411 69 -0.06999 8.22985 70 -0.07024 8.49560 71 -0.07047 8.76136 72 -0.07067 9.02712 73 -0.07085 9.29289 74 -0.07101 9.55867 75 -0.07115 9.82445 76 -0.07127 10.09023 77 -0.07138 10.35600 78 -0.07147 10.62177 79 -0.07155 10.88753 80 -0.07161 11.15329 81 -0.07167 11.41905 82 -0.07172 11.68480 83 -0.07176 11.95056 84 -0.07180 12.21633 -------------------------------------------------------------------------- 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 -0.318083 2.224458 0.673272 2 6 0 -1.064857 1.126692 0.468183 3 6 0 -0.664632 -0.219574 0.957216 4 6 0 0.358313 -0.409435 1.809646 5 1 0 -2.654650 2.219198 -0.563316 6 1 0 0.636302 2.217863 1.183842 7 6 0 -2.322078 1.216492 -0.293875 8 6 0 -1.445465 -1.368233 0.466748 9 6 0 -2.550152 -1.210054 -0.287521 10 6 0 -3.016704 0.121363 -0.657384 11 1 0 -1.085022 -2.357404 0.749434 12 1 0 -3.129414 -2.060106 -0.646015 13 1 0 -3.937775 0.186477 -1.234009 14 16 0 2.287737 -0.406423 -0.432597 15 8 0 2.388829 0.998095 -0.467749 16 8 0 1.887001 -1.450305 -1.286720 17 1 0 0.940658 0.395800 2.233853 18 1 0 0.646008 -1.381072 2.181943 19 1 0 -0.595627 3.206988 0.319365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343437 0.000000 3 C 2.484756 1.487201 0.000000 4 C 2.947244 2.486890 1.345028 0.000000 5 H 2.643620 2.187465 3.495683 4.649581 0.000000 6 H 1.082393 2.144006 2.772163 2.715069 3.725980 7 C 2.442819 1.472889 2.524805 3.775305 1.090240 8 C 3.771084 2.523791 1.472982 2.444644 3.923369 9 C 4.207271 2.870117 2.466902 3.673999 3.441911 10 C 3.670996 2.467245 2.873223 4.214110 2.130926 11 H 4.646231 3.495488 2.188657 2.646101 5.013216 12 H 5.291653 3.957211 3.468870 4.573754 4.306354 13 H 4.570915 3.469168 3.959774 5.298615 2.495636 14 S 3.864554 3.794962 3.268483 2.958098 5.598050 15 O 3.183279 3.580566 3.582857 3.360158 5.190078 16 O 4.712521 4.293491 3.613970 3.606630 5.883466 17 H 2.713638 2.770177 2.141364 1.080499 4.906646 18 H 4.025594 3.486103 2.137009 1.079561 5.602922 19 H 1.080576 2.137745 3.486107 4.026096 2.448353 6 7 8 9 10 6 H 0.000000 7 C 3.455199 0.000000 8 C 4.208095 2.833337 0.000000 9 C 4.906017 2.437249 1.346950 0.000000 10 C 4.596724 1.346830 2.439541 1.458472 0.000000 11 H 4.907620 3.923205 1.090087 2.130327 3.443083 12 H 5.985817 3.392917 2.133685 1.089335 2.184408 13 H 5.558301 2.134306 3.394305 2.184408 1.088627 14 S 3.496711 4.889120 3.958624 4.906327 5.335371 15 O 2.699433 4.719171 4.601587 5.413126 5.479453 16 O 4.596018 5.080738 3.766526 4.554607 5.187729 17 H 2.124869 4.208133 3.453701 4.595850 4.908694 18 H 3.734787 4.656881 2.704869 4.042639 4.871811 19 H 1.800926 2.705323 4.655813 4.868134 4.041873 11 12 13 14 15 11 H 0.000000 12 H 2.493031 0.000000 13 H 4.306226 2.458927 0.000000 14 S 4.071736 5.667957 6.304823 0.000000 15 O 4.980818 6.311527 6.424313 1.408590 0.000000 16 O 3.715060 5.093798 6.050608 1.407056 2.630059 17 H 3.726528 5.557931 5.989073 3.093241 3.123878 18 H 2.449851 4.765736 5.927647 3.237443 3.964685 19 H 5.602404 5.924045 4.765125 4.683585 3.795488 16 17 18 19 16 O 0.000000 17 H 4.086331 0.000000 18 H 3.684627 1.801884 0.000000 19 H 5.516641 3.732052 5.105011 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5206676 0.6609516 0.5713335 ********************************************************************** 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 4.317297 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.984096 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.901487 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.428336 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.849569 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834799 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.148147 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.194932 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.110235 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.155990 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.843952 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853630 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850885 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 4.855094 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.582263 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.571772 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.834479 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839114 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 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 S 0.000000 15 O 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.843924 Mulliken charges: 1 1 C -0.317297 2 C 0.015904 3 C 0.098513 4 C -0.428336 5 H 0.150431 6 H 0.165201 7 C -0.148147 8 C -0.194932 9 C -0.110235 10 C -0.155990 11 H 0.156048 12 H 0.146370 13 H 0.149115 14 S 1.144906 15 O -0.582263 16 O -0.571772 17 H 0.165521 18 H 0.160886 19 H 0.156076 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003981 2 C 0.015904 3 C 0.098513 4 C -0.101929 7 C 0.002285 8 C -0.038884 9 C 0.036135 10 C -0.006875 14 S 1.144906 15 O -0.582263 16 O -0.571772 APT charges: 1 1 C -0.317297 2 C 0.015904 3 C 0.098513 4 C -0.428336 5 H 0.150431 6 H 0.165201 7 C -0.148147 8 C -0.194932 9 C -0.110235 10 C -0.155990 11 H 0.156048 12 H 0.146370 13 H 0.149115 14 S 1.144906 15 O -0.582263 16 O -0.571772 17 H 0.165521 18 H 0.160886 19 H 0.156076 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.003981 2 C 0.015904 3 C 0.098513 4 C -0.101929 7 C 0.002285 8 C -0.038884 9 C 0.036135 10 C -0.006875 14 S 1.144906 15 O -0.582263 16 O -0.571772 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.2629 Z= 1.4869 Tot= 1.5154 N-N= 3.286116760618D+02 E-N=-5.858636533804D+02 KE=-3.419243102056D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.540 17.860 120.045 34.992 10.027 44.921 This type of calculation cannot be archived. ACHIEVEMENT-- THE MAN WHO ROWS THE BOAT GENERALLY DOESN'T HAVE TIME TO ROCK IT. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 4 minutes 17.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 11:39:46 2018.