Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1380. 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 10-Feb-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3 -alt-exo-IRC-pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall,phase=(15,17)) pm6 geom=connectivity inte gral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,101=15,102=17/1,23; 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=1,101=15,102=17/23(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=1,101=15,102=17/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.93906 -0.29553 0.10776 C -3.44863 0.36863 -1.00556 C -3.96445 1.75637 -0.85944 C -3.31992 2.56098 0.2121 C -2.27391 1.8577 0.98667 C -2.32741 0.47746 1.11598 H -5.37008 3.20006 -1.56767 H -2.87524 -1.37784 0.13088 H -3.74084 -0.18082 -1.90252 C -4.95049 2.20639 -1.64733 C -3.65946 3.82918 0.48724 H -1.72292 2.45943 1.71014 H -1.79739 -0.02343 1.92665 H -3.18897 4.41376 1.26402 S -0.92457 1.88215 -0.90773 O -0.65977 3.27008 -1.1023 O -1.7503 0.94434 -1.68501 H -4.42221 4.37451 -0.0479 H -5.40691 1.61525 -2.42834 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 -2.939060 -0.295528 0.107760 2 6 0 -3.448629 0.368627 -1.005558 3 6 0 -3.964448 1.756371 -0.859443 4 6 0 -3.319922 2.560983 0.212104 5 6 0 -2.273907 1.857702 0.986666 6 6 0 -2.327406 0.477463 1.115981 7 1 0 -5.370078 3.200056 -1.567667 8 1 0 -2.875240 -1.377842 0.130878 9 1 0 -3.740840 -0.180823 -1.902518 10 6 0 -4.950492 2.206390 -1.647328 11 6 0 -3.659461 3.829181 0.487239 12 1 0 -1.722916 2.459430 1.710140 13 1 0 -1.797392 -0.023427 1.926652 14 1 0 -3.188974 4.413763 1.264019 15 16 0 -0.924574 1.882147 -0.907726 16 8 0 -0.659765 3.270076 -1.102297 17 8 0 -1.750303 0.944338 -1.685006 18 1 0 -4.422209 4.374509 -0.047903 19 1 0 -5.406906 1.615250 -2.428343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392925 0.000000 3 C 2.489416 1.487700 0.000000 4 C 2.883678 2.511114 1.486952 0.000000 5 C 2.418947 2.750686 2.505258 1.479425 0.000000 6 C 1.410016 2.402065 2.866673 2.478535 1.387315 7 H 4.575589 3.467697 2.135791 2.789111 4.232352 8 H 1.084440 2.161114 3.462716 3.964679 3.400400 9 H 2.167308 1.091705 2.211499 3.488022 3.828167 10 C 3.658659 2.458624 1.339986 2.498396 3.771421 11 C 4.204308 3.774696 2.490604 1.341384 2.460877 12 H 3.411220 3.837259 3.481597 2.191997 1.090451 13 H 2.164674 3.387941 3.952991 3.454989 2.156220 14 H 4.855596 4.645592 3.488866 2.134588 2.729051 15 S 3.135544 2.944685 3.042858 2.729932 2.325945 16 O 4.401472 4.025609 3.642967 3.050721 2.993998 17 O 2.482825 1.917656 2.498678 2.945551 2.871624 18 H 4.902368 4.232263 2.778991 2.138111 3.466966 19 H 4.021586 2.722726 2.135895 3.495980 4.640771 6 7 8 9 10 6 C 0.000000 7 H 4.885932 0.000000 8 H 2.170877 5.483286 0.000000 9 H 3.397421 3.767875 2.513328 0.000000 10 C 4.183975 1.081559 4.507262 2.688339 0.000000 11 C 3.661106 2.746752 5.277792 4.668800 2.976002 12 H 2.155603 4.959268 4.306574 4.908590 4.664104 13 H 1.090410 5.946864 2.494193 4.297011 5.261887 14 H 4.032204 3.774751 5.909748 5.607293 4.056030 15 S 2.834866 4.683472 3.938442 3.629988 4.106113 16 O 3.937064 4.733764 5.294544 4.694899 4.454080 17 O 2.897680 4.266709 3.155224 2.296854 3.440262 18 H 4.574909 2.141840 5.959414 4.965371 2.745539 19 H 4.831161 1.803810 4.681618 2.505623 1.080622 11 12 13 14 15 11 C 0.000000 12 H 2.668691 0.000000 13 H 4.514621 2.493392 0.000000 14 H 1.080038 2.483499 4.697259 0.000000 15 S 3.635447 2.797111 3.525156 4.031509 0.000000 16 O 3.440552 3.114039 4.616913 3.647516 1.426299 17 O 4.084832 3.717966 3.739366 4.775294 1.471556 18 H 1.079604 3.747589 5.489114 1.800986 4.380024 19 H 4.056559 5.604593 5.888959 5.136578 4.740761 16 17 18 19 16 O 0.000000 17 O 2.633986 0.000000 18 H 4.060481 4.645994 0.000000 19 H 5.199249 3.791229 3.774869 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2956292 1.1016037 0.9363586 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5537186010 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953544427836E-02 A.U. after 22 cycles NFock= 21 Conv=0.33D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=9.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.45D-04 Max=4.75D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=1.13D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.31D-05 Max=2.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.41D-06 Max=9.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.55D-06 Max=3.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.71D-07 Max=6.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=1.72D-07 Max=1.73D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=2.81D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=6.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does 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 -- -1.16839 -1.10721 -1.07130 -1.01435 -0.99005 Alpha occ. eigenvalues -- -0.89902 -0.84810 -0.77213 -0.74856 -0.71659 Alpha occ. eigenvalues -- -0.63357 -0.60733 -0.60122 -0.58670 -0.54654 Alpha occ. eigenvalues -- -0.53934 -0.52506 -0.51867 -0.51035 -0.49100 Alpha occ. eigenvalues -- -0.47189 -0.45400 -0.44350 -0.43332 -0.42619 Alpha occ. eigenvalues -- -0.40268 -0.36911 -0.35010 -0.30767 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02233 0.02839 0.04469 Alpha virt. eigenvalues -- 0.08417 0.10161 0.13392 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17303 0.18840 0.19593 0.20802 Alpha virt. eigenvalues -- 0.20986 0.21169 0.21468 0.21974 0.22277 Alpha virt. eigenvalues -- 0.22700 0.22841 0.23894 0.27506 0.28505 Alpha virt. eigenvalues -- 0.29044 0.29774 0.32661 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.339811 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.877219 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.021853 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.930471 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.345787 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.005691 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.838873 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.833272 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856810 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.319876 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.358001 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.832237 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.863388 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838977 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.830109 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.612387 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.610787 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841050 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.843402 Mulliken charges: 1 1 C -0.339811 2 C 0.122781 3 C -0.021853 4 C 0.069529 5 C -0.345787 6 C -0.005691 7 H 0.161127 8 H 0.166728 9 H 0.143190 10 C -0.319876 11 C -0.358001 12 H 0.167763 13 H 0.136612 14 H 0.161023 15 S 1.169891 16 O -0.612387 17 O -0.610787 18 H 0.158950 19 H 0.156598 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.173083 2 C 0.265971 3 C -0.021853 4 C 0.069529 5 C -0.178024 6 C 0.130920 10 C -0.002150 11 C -0.038027 15 S 1.169891 16 O -0.612387 17 O -0.610787 APT charges: 1 1 C -0.339811 2 C 0.122781 3 C -0.021853 4 C 0.069529 5 C -0.345787 6 C -0.005691 7 H 0.161127 8 H 0.166728 9 H 0.143190 10 C -0.319876 11 C -0.358001 12 H 0.167763 13 H 0.136612 14 H 0.161023 15 S 1.169891 16 O -0.612387 17 O -0.610787 18 H 0.158950 19 H 0.156598 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.173083 2 C 0.265971 3 C -0.021853 4 C 0.069529 5 C -0.178024 6 C 0.130920 10 C -0.002150 11 C -0.038027 15 S 1.169891 16 O -0.612387 17 O -0.610787 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6179 Y= -1.0773 Z= 1.4838 Tot= 1.9350 N-N= 3.495537186010D+02 E-N=-6.274412733617D+02 KE=-3.453920403891D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.796 17.958 123.287 17.781 5.502 75.205 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019238 0.000023216 0.000024552 2 6 0.000051277 -0.000005612 -0.000002175 3 6 0.000009752 -0.000005673 -0.000019891 4 6 0.000011736 0.000002967 0.000018587 5 6 -0.000004225 -0.000029141 -0.000005276 6 6 -0.000007782 0.000021282 -0.000054460 7 1 -0.000000135 0.000000300 0.000001737 8 1 -0.000006996 0.000003055 0.000002684 9 1 -0.000019960 -0.000008854 0.000004998 10 6 0.000000433 -0.000005630 0.000008615 11 6 -0.000005208 -0.000004847 -0.000000426 12 1 -0.000002856 -0.000004119 -0.000001521 13 1 0.000000603 0.000001857 0.000000927 14 1 -0.000000481 -0.000001277 -0.000000050 15 16 0.000026703 -0.000004004 0.000007072 16 8 -0.000013556 0.000002341 -0.000002534 17 8 -0.000022158 0.000015092 0.000017949 18 1 0.000001366 -0.000000530 0.000000025 19 1 0.000000725 -0.000000421 -0.000000814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054460 RMS 0.000014718 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Setting the phase of the TS vector: 15 17 0 0 Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3053 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 -0.438875 -2.052037 0.597845 2 6 0 -0.928347 -1.379035 -0.531954 3 6 0 -1.466958 0.000744 -0.374025 4 6 0 -0.822988 0.804368 0.698469 5 6 0 0.235327 0.102856 1.457989 6 6 0 0.167906 -1.283726 1.599980 7 1 0 -2.879649 1.439260 -1.076352 8 1 0 -0.393682 -3.134997 0.621324 9 1 0 -1.228307 -1.934204 -1.423573 10 6 0 -2.455020 0.447772 -1.160326 11 6 0 -1.163693 2.071797 0.974745 12 1 0 0.779154 0.701003 2.189773 13 1 0 0.687466 -1.777704 2.421741 14 1 0 -0.691832 2.656578 1.750444 15 16 0 1.568159 0.123646 -0.414480 16 8 0 1.834300 1.512059 -0.616089 17 8 0 0.726864 -0.820155 -1.191116 18 1 0 -1.928479 2.616305 0.442019 19 1 0 -2.908783 -0.142578 -1.943502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403197 0.000000 3 C 2.493069 1.489575 0.000000 4 C 2.883872 2.508444 1.486860 0.000000 5 C 2.416187 2.740440 2.502893 1.479534 0.000000 6 C 1.400985 2.399166 2.866939 2.480872 1.395463 7 H 4.577059 3.470841 2.135015 2.789790 4.232249 8 H 1.084157 2.167791 3.460565 3.963439 3.402845 9 H 2.173297 1.092325 2.214165 3.488140 3.820371 10 C 3.661291 2.462277 1.339541 2.499161 3.769948 11 C 4.203977 3.772767 2.490063 1.341188 2.463231 12 H 3.405445 3.827521 3.479719 2.191240 1.090430 13 H 2.161133 3.390295 3.952306 3.452279 2.160961 14 H 4.854228 4.642354 3.488215 2.134136 2.732517 15 S 3.128351 2.916229 3.037873 2.723899 2.298480 16 O 4.398152 3.999715 3.638815 3.047962 2.973948 17 O 2.465129 1.867234 2.480799 2.934560 2.848036 18 H 4.902716 4.232213 2.778505 2.137988 3.468671 19 H 4.025534 2.728263 2.136038 3.496750 4.638513 6 7 8 9 10 6 C 0.000000 7 H 4.885181 0.000000 8 H 2.168030 5.475944 0.000000 9 H 3.393289 3.771969 2.513982 0.000000 10 C 4.182955 1.081855 4.501069 2.692198 0.000000 11 C 3.663824 2.748019 5.275275 4.669491 2.977165 12 H 2.158849 4.959782 4.307026 4.902090 4.663387 13 H 1.090526 5.942206 2.500525 4.298967 5.259198 14 H 4.035813 3.776133 5.908142 5.606912 4.057122 15 S 2.828330 4.685286 3.942139 3.615693 4.104548 16 O 3.937543 4.736925 5.300021 4.680633 4.452771 17 O 2.884016 4.257353 3.146277 2.262264 3.425342 18 H 4.576674 2.143737 5.955269 4.967676 2.747233 19 H 4.829544 1.804165 4.675322 2.510826 1.080638 11 12 13 14 15 11 C 0.000000 12 H 2.670210 0.000000 13 H 4.509905 2.491225 0.000000 14 H 1.079967 2.486179 4.692117 0.000000 15 S 3.631563 2.781727 3.526315 4.026189 0.000000 16 O 3.439770 3.105480 4.622356 3.645784 1.427995 17 O 4.077811 3.707704 3.737805 4.770025 1.483812 18 H 1.079438 3.748908 5.483592 1.800804 4.378746 19 H 4.057704 5.603256 5.887443 5.137644 4.738332 16 17 18 19 16 O 0.000000 17 O 2.645050 0.000000 18 H 4.061706 4.639745 0.000000 19 H 5.195833 3.774006 3.776658 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2979929 1.1073230 0.9393764 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8866070006 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-exo-IRC-pm6.chk" B after Tr= 4.717233 -3.321416 0.919961 Rot= 1.000000 0.000007 0.000038 0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.907588254148E-02 A.U. after 16 cycles NFock= 15 Conv=0.44D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=6.11D-03 Max=9.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=4.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.03D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.29D-05 Max=2.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.12D-06 Max=9.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.59D-06 Max=3.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.91D-07 Max=6.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.83D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.09D-08 Max=2.46D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-09 Max=6.87D-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 0.001026941 0.000037713 0.001292517 2 6 0.005414115 0.002569160 -0.003270924 3 6 0.000029741 0.000343622 -0.000232830 4 6 0.000031783 0.000194055 0.000072826 5 6 0.002866433 0.001009993 -0.003515263 6 6 -0.000265177 -0.001341484 -0.000592946 7 1 -0.000086182 -0.000064577 0.000069369 8 1 -0.000324823 0.000084198 0.000074907 9 1 0.000150327 0.000023151 -0.000094970 10 6 -0.000149822 -0.000222115 0.000125851 11 6 -0.000122133 0.000005885 0.000181204 12 1 0.000056644 -0.000029814 -0.000094273 13 1 -0.000278724 0.000110161 0.000124285 14 1 0.000010733 0.000005150 -0.000000107 15 16 -0.001600205 -0.000044209 0.004319778 16 8 -0.000655584 -0.000023242 -0.000081983 17 8 -0.006096023 -0.002647770 0.001595316 18 1 -0.000037127 -0.000007518 0.000047907 19 1 0.000029083 -0.000002358 -0.000020663 ------------------------------------------------------------------- Cartesian Forces: Max 0.006096023 RMS 0.001579329 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 = 0.000006231 at pt 44 Maximum DWI gradient std dev = 0.035271848 at pt 38 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 = 0.30516 NET REACTION COORDINATE UP TO THIS POINT = 0.30516 # 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 -0.434888 -2.051358 0.602341 2 6 0 -0.904534 -1.368587 -0.545209 3 6 0 -1.466675 0.002396 -0.374692 4 6 0 -0.823113 0.805071 0.698747 5 6 0 0.247772 0.106058 1.442719 6 6 0 0.166845 -1.288299 1.597538 7 1 0 -2.884398 1.436763 -1.072662 8 1 0 -0.410312 -3.134566 0.625594 9 1 0 -1.217275 -1.931498 -1.428678 10 6 0 -2.455859 0.446959 -1.159991 11 6 0 -1.164305 2.072013 0.975463 12 1 0 0.782526 0.699851 2.184707 13 1 0 0.675003 -1.773958 2.431134 14 1 0 -0.691224 2.656962 1.750205 15 16 0 1.565362 0.123208 -0.407645 16 8 0 1.832229 1.512257 -0.616384 17 8 0 0.707317 -0.828325 -1.185613 18 1 0 -1.930362 2.616053 0.444413 19 1 0 -2.907395 -0.142627 -1.945047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415491 0.000000 3 C 2.497415 1.491534 0.000000 4 C 2.884303 2.505763 1.486852 0.000000 5 C 2.413857 2.730246 2.500611 1.479496 0.000000 6 C 1.390956 2.397012 2.867747 2.483957 1.405258 7 H 4.579598 3.473910 2.134130 2.790308 4.231832 8 H 1.083737 2.175711 3.457890 3.961881 3.406232 9 H 2.179801 1.093249 2.216537 3.488569 3.813518 10 C 3.664932 2.465923 1.338961 2.499802 3.768280 11 C 4.203981 3.770630 2.489509 1.340941 2.465211 12 H 3.399283 3.817990 3.477911 2.190257 1.090458 13 H 2.157149 3.393801 3.951566 3.449190 2.166553 14 H 4.852997 4.638909 3.487583 2.133649 2.735575 15 S 3.122468 2.888730 3.034621 2.719164 2.271604 16 O 4.395960 3.974192 3.636051 3.046396 2.954286 17 O 2.448922 1.816607 2.464534 2.925921 2.827080 18 H 4.903683 4.231906 2.777974 2.137835 3.470008 19 H 4.030600 2.733858 2.136053 3.497429 4.636149 6 7 8 9 10 6 C 0.000000 7 H 4.885285 0.000000 8 H 2.164830 5.468293 0.000000 9 H 3.389318 3.775080 2.513681 0.000000 10 C 4.182543 1.082119 4.494430 2.695060 0.000000 11 C 3.667511 2.749014 5.272512 4.670203 2.978099 12 H 2.162538 4.959821 4.307720 4.896912 4.662413 13 H 1.090400 5.937563 2.507816 4.301591 5.256515 14 H 4.040381 3.777232 5.906392 5.606782 4.057991 15 S 2.822935 4.687007 3.947653 3.606576 4.103786 16 O 3.939299 4.739247 5.307021 4.671054 4.451749 17 O 2.872215 4.247798 3.138202 2.231619 3.410673 18 H 4.579513 2.145327 5.950882 4.969626 2.748677 19 H 4.828398 1.804454 4.668546 2.514599 1.080652 11 12 13 14 15 11 C 0.000000 12 H 2.671189 0.000000 13 H 4.504834 2.488377 0.000000 14 H 1.079906 2.488175 4.686501 0.000000 15 S 3.627934 2.768688 3.528547 4.020996 0.000000 16 O 3.438971 3.099676 4.628796 3.644024 1.429772 17 O 4.072490 3.701356 3.738466 4.766778 1.498964 18 H 1.079276 3.749695 5.477881 1.800619 4.377255 19 H 4.058617 5.601799 5.886067 5.138483 4.737069 16 17 18 19 16 O 0.000000 17 O 2.658529 0.000000 18 H 4.062111 4.634444 0.000000 19 H 5.193075 3.756736 3.778151 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2997449 1.1124026 0.9419015 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1655448584 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-exo-IRC-pm6.chk" B after Tr= -0.000205 0.000028 0.000093 Rot= 1.000000 0.000021 0.000043 0.000033 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.754112024282E-02 A.U. after 16 cycles NFock= 15 Conv=0.47D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=8.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.52D-04 Max=4.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.85D-05 Max=1.19D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.10D-05 Max=2.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.76D-06 Max=8.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.46D-06 Max=2.52D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.22D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.73D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.23D-08 Max=2.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=7.02D-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 0.002039543 0.000089861 0.002285702 2 6 0.012141389 0.005481687 -0.006927934 3 6 0.000036329 0.000800564 -0.000352435 4 6 -0.000117717 0.000389902 0.000136140 5 6 0.006411085 0.001867653 -0.007854847 6 6 -0.000407581 -0.002488399 -0.000966397 7 1 -0.000197452 -0.000120943 0.000148379 8 1 -0.000730376 0.000103613 0.000171457 9 1 0.000439297 0.000118770 -0.000186318 10 6 -0.000397134 -0.000413459 0.000204029 11 6 -0.000280299 0.000076579 0.000379890 12 1 0.000147283 -0.000057977 -0.000227628 13 1 -0.000599001 0.000213522 0.000353491 14 1 0.000030576 0.000022272 -0.000008384 15 16 -0.003589861 -0.000310316 0.009642139 16 8 -0.001408546 0.000125172 -0.000195607 17 8 -0.013494573 -0.005889320 0.003357958 18 1 -0.000088060 -0.000009593 0.000098183 19 1 0.000065098 0.000000410 -0.000057818 ------------------------------------------------------------------- Cartesian Forces: Max 0.013494573 RMS 0.003473107 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 = 0.000004233 at pt 70 Maximum DWI gradient std dev = 0.011221923 at pt 14 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 = 0.30514 NET REACTION COORDINATE UP TO THIS POINT = 0.61030 # 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 -0.430927 -2.050930 0.606795 2 6 0 -0.880917 -1.358034 -0.558463 3 6 0 -1.466660 0.003949 -0.375219 4 6 0 -0.823459 0.805752 0.699056 5 6 0 0.260186 0.109454 1.427442 6 6 0 0.165955 -1.292976 1.595517 7 1 0 -2.888941 1.434373 -1.069320 8 1 0 -0.427394 -3.133983 0.629690 9 1 0 -1.207507 -1.928918 -1.433100 10 6 0 -2.456686 0.446211 -1.159656 11 6 0 -1.164875 2.072232 0.976174 12 1 0 0.785827 0.698782 2.179671 13 1 0 0.661937 -1.769862 2.441017 14 1 0 -0.690515 2.657441 1.749886 15 16 0 1.562815 0.122948 -0.400577 16 8 0 1.830216 1.512611 -0.616685 17 8 0 0.687726 -0.836970 -1.181008 18 1 0 -1.932205 2.615834 0.446701 19 1 0 -2.905999 -0.142650 -1.946538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428433 0.000000 3 C 2.501923 1.493878 0.000000 4 C 2.884999 2.503322 1.486829 0.000000 5 C 2.412128 2.720194 2.498542 1.479751 0.000000 6 C 1.381424 2.395788 2.869014 2.487416 1.415606 7 H 4.582415 3.477164 2.133254 2.790794 4.231575 8 H 1.083300 2.184350 3.454928 3.960200 3.410141 9 H 2.186123 1.094331 2.218614 3.488840 3.806808 10 C 3.668754 2.469774 1.338316 2.500302 3.766679 11 C 4.204234 3.768616 2.489002 1.340646 2.467172 12 H 3.393427 3.808661 3.476197 2.189398 1.090620 13 H 2.153537 3.398070 3.950761 3.445956 2.172687 14 H 4.852092 4.635597 3.487046 2.133230 2.738620 15 S 3.116978 2.861828 3.031917 2.714723 2.244700 16 O 4.394144 3.948953 3.633698 3.045130 2.934672 17 O 2.433377 1.766270 2.449045 2.918365 2.807582 18 H 4.904911 4.231689 2.777450 2.137616 3.471365 19 H 4.035718 2.739502 2.135939 3.497943 4.633792 6 7 8 9 10 6 C 0.000000 7 H 4.885916 0.000000 8 H 2.161987 5.460377 0.000000 9 H 3.385755 3.777735 2.513137 0.000000 10 C 4.182582 1.082344 4.487490 2.697491 0.000000 11 C 3.671420 2.750147 5.269592 4.670720 2.979007 12 H 2.166236 4.959934 4.308646 4.891861 4.661414 13 H 1.090087 5.932817 2.515626 4.304521 5.253725 14 H 4.045141 3.778478 5.904630 5.606547 4.058858 15 S 2.817880 4.688836 3.953477 3.598742 4.103302 16 O 3.941436 4.741460 5.314234 4.662448 4.450792 17 O 2.861691 4.238398 3.130238 2.201775 3.396224 18 H 4.582669 2.146978 5.946288 4.971279 2.750042 19 H 4.827660 1.804662 4.661384 2.517786 1.080659 11 12 13 14 15 11 C 0.000000 12 H 2.672079 0.000000 13 H 4.499410 2.485529 0.000000 14 H 1.079869 2.490109 4.680577 0.000000 15 S 3.624286 2.755535 3.531143 4.015675 0.000000 16 O 3.438160 3.093974 4.635628 3.642167 1.431562 17 O 4.068048 3.696257 3.740323 4.764514 1.515353 18 H 1.079185 3.750462 5.471855 1.800504 4.375789 19 H 4.059490 5.600284 5.884609 5.139302 4.736120 16 17 18 19 16 O 0.000000 17 O 2.672877 0.000000 18 H 4.062475 4.629830 0.000000 19 H 5.190388 3.739382 3.779564 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3012463 1.1171733 0.9442134 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.4231932154 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-exo-IRC-pm6.chk" B after Tr= -0.000227 0.000034 0.000099 Rot= 1.000000 0.000026 0.000044 0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.482867620269E-02 A.U. after 16 cycles NFock= 15 Conv=0.50D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=9.63D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.96D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.31D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=5.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.79D-05 Max=1.06D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.78D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.93D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.21D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.99D-07 Max=6.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.22D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.88D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.20D-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 0.002936583 0.000102802 0.003184078 2 6 0.018866836 0.008386686 -0.010480368 3 6 -0.000047033 0.001202798 -0.000432752 4 6 -0.000355233 0.000574998 0.000215129 5 6 0.009989915 0.002681259 -0.012269499 6 6 -0.000443809 -0.003518283 -0.001216732 7 1 -0.000304152 -0.000179124 0.000219090 8 1 -0.001182962 0.000127536 0.000266544 9 1 0.000614294 0.000180498 -0.000244724 10 6 -0.000659956 -0.000594091 0.000301334 11 6 -0.000432131 0.000141540 0.000597302 12 1 0.000239379 -0.000080258 -0.000360882 13 1 -0.000947256 0.000337795 0.000618276 14 1 0.000054376 0.000041275 -0.000020164 15 16 -0.005219907 -0.000403457 0.015470558 16 8 -0.002187406 0.000400099 -0.000344542 17 8 -0.020886994 -0.009391006 0.004441090 18 1 -0.000137712 -0.000014173 0.000150623 19 1 0.000103168 0.000003107 -0.000094359 ------------------------------------------------------------------- Cartesian Forces: Max 0.020886994 RMS 0.005380026 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 = 0.000004355 at pt 26 Maximum DWI gradient std dev = 0.006972210 at pt 25 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 = 0.30517 NET REACTION COORDINATE UP TO THIS POINT = 0.91547 # 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 -0.427232 -2.050648 0.610885 2 6 0 -0.857371 -1.347541 -0.571525 3 6 0 -1.466750 0.005435 -0.375701 4 6 0 -0.823955 0.806440 0.699314 5 6 0 0.272739 0.112809 1.412007 6 6 0 0.165334 -1.297379 1.593894 7 1 0 -2.893556 1.431886 -1.066068 8 1 0 -0.445342 -3.133119 0.633730 9 1 0 -1.198915 -1.926411 -1.436808 10 6 0 -2.457535 0.445465 -1.159278 11 6 0 -1.165422 2.072430 0.976943 12 1 0 0.789526 0.697809 2.174211 13 1 0 0.648139 -1.765247 2.451379 14 1 0 -0.689672 2.658035 1.749486 15 16 0 1.560426 0.122762 -0.393170 16 8 0 1.828136 1.513058 -0.617036 17 8 0 0.668174 -0.845866 -1.177189 18 1 0 -1.934197 2.615542 0.449079 19 1 0 -2.904480 -0.142663 -1.948045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441344 0.000000 3 C 2.506277 1.496741 0.000000 4 C 2.885855 2.501156 1.486759 0.000000 5 C 2.410871 2.710012 2.496647 1.480470 0.000000 6 C 1.372901 2.395304 2.870597 2.490988 1.425920 7 H 4.585081 3.480780 2.132403 2.791237 4.231576 8 H 1.082864 2.193331 3.451485 3.958254 3.414294 9 H 2.191797 1.095654 2.220295 3.488852 3.799990 10 C 3.672355 2.474035 1.337638 2.500651 3.765177 11 C 4.204604 3.766808 2.488556 1.340301 2.469353 12 H 3.387994 3.799315 3.474509 2.188708 1.090986 13 H 2.150650 3.402791 3.949741 3.442436 2.179062 14 H 4.851493 4.632478 3.486625 2.132908 2.741952 15 S 3.111691 2.835374 3.029500 2.710390 2.217409 16 O 4.392547 3.923907 3.631451 3.043956 2.914957 17 O 2.418392 1.716332 2.434131 2.911670 2.789150 18 H 4.906165 4.231692 2.776946 2.137313 3.472963 19 H 4.040456 2.745395 2.135712 3.498270 4.631407 6 7 8 9 10 6 C 0.000000 7 H 4.886829 0.000000 8 H 2.159811 5.451820 0.000000 9 H 3.382604 3.779869 2.512199 0.000000 10 C 4.182931 1.082510 4.479963 2.699434 0.000000 11 C 3.675208 2.751479 5.266313 4.670978 2.979934 12 H 2.169598 4.960179 4.309755 4.886705 4.660390 13 H 1.089624 5.927706 2.524009 4.307618 5.250648 14 H 4.049758 3.779933 5.902717 5.606152 4.059768 15 S 2.812740 4.690901 3.959595 3.591971 4.103057 16 O 3.943561 4.743689 5.321661 4.654568 4.449804 17 O 2.852299 4.229233 3.122639 2.172787 3.381999 18 H 4.585803 2.148740 5.941203 4.972579 2.751350 19 H 4.827262 1.804772 4.653575 2.520332 1.080651 11 12 13 14 15 11 C 0.000000 12 H 2.672987 0.000000 13 H 4.493410 2.482631 0.000000 14 H 1.079859 2.492169 4.674164 0.000000 15 S 3.620589 2.741607 3.533879 4.010178 0.000000 16 O 3.437303 3.087782 4.642719 3.640158 1.433425 17 O 4.064333 3.691820 3.743282 4.763033 1.532657 18 H 1.079179 3.751327 5.465252 1.800475 4.374441 19 H 4.060358 5.598667 5.882926 5.140138 4.735344 16 17 18 19 16 O 0.000000 17 O 2.687713 0.000000 18 H 4.062908 4.625843 0.000000 19 H 5.187547 3.721904 3.780918 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3026458 1.1217223 0.9463847 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.6698434637 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-exo-IRC-pm6.chk" B after Tr= -0.000252 0.000041 0.000106 Rot= 1.000000 0.000031 0.000043 0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.105331011855E-02 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.38D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=6.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.17D-04 Max=4.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.84D-05 Max=9.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.73D-06 Max=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.91D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.39D-07 Max=6.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.14D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.49D-08 Max=2.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003458797 0.000079617 0.003605924 2 6 0.024152415 0.010624206 -0.013156063 3 6 -0.000094135 0.001497185 -0.000513345 4 6 -0.000570883 0.000743175 0.000189775 5 6 0.013079865 0.003272393 -0.016038734 6 6 -0.000297199 -0.004069320 -0.001210465 7 1 -0.000409496 -0.000240215 0.000283243 8 1 -0.001601799 0.000174759 0.000337923 9 1 0.000706865 0.000232430 -0.000264653 10 6 -0.000908464 -0.000779574 0.000425647 11 6 -0.000547557 0.000172046 0.000852874 12 1 0.000359130 -0.000088087 -0.000517394 13 1 -0.001271853 0.000472595 0.000858853 14 1 0.000083230 0.000062157 -0.000035386 15 16 -0.006447564 -0.000455738 0.020987641 16 8 -0.002966121 0.000611509 -0.000539298 17 8 -0.026675365 -0.012282951 0.004648609 18 1 -0.000194616 -0.000029023 0.000212966 19 1 0.000144748 0.000002836 -0.000128116 ------------------------------------------------------------------- Cartesian Forces: Max 0.026675365 RMS 0.006933324 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 = 0.000008504 at pt 27 Maximum DWI gradient std dev = 0.005791308 at pt 25 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 = 0.30518 NET REACTION COORDINATE UP TO THIS POINT = 1.22065 # 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 -0.423895 -2.050417 0.614414 2 6 0 -0.833987 -1.337235 -0.584246 3 6 0 -1.466832 0.006878 -0.376196 4 6 0 -0.824515 0.807163 0.699438 5 6 0 0.285635 0.116004 1.396204 6 6 0 0.165023 -1.301274 1.592645 7 1 0 -2.898511 1.429124 -1.062704 8 1 0 -0.464359 -3.131815 0.637705 9 1 0 -1.191217 -1.923844 -1.439924 10 6 0 -2.458446 0.444666 -1.158831 11 6 0 -1.165957 2.072588 0.977834 12 1 0 0.794097 0.697001 2.167840 13 1 0 0.633440 -1.759933 2.462257 14 1 0 -0.688626 2.658761 1.748986 15 16 0 1.558089 0.122581 -0.385267 16 8 0 1.825878 1.513511 -0.617476 17 8 0 0.648819 -0.854851 -1.174173 18 1 0 -1.936538 2.615068 0.451795 19 1 0 -2.902750 -0.142698 -1.949628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453819 0.000000 3 C 2.510277 1.500139 0.000000 4 C 2.886778 2.499275 1.486612 0.000000 5 C 2.409981 2.699562 2.494885 1.481762 0.000000 6 C 1.365641 2.395447 2.872377 2.494496 1.435901 7 H 4.587336 3.484813 2.131615 2.791673 4.231938 8 H 1.082406 2.202342 3.447368 3.955891 3.418499 9 H 2.196613 1.097228 2.221524 3.488515 3.792847 10 C 3.675491 2.478747 1.336965 2.500860 3.763802 11 C 4.204985 3.765261 2.488188 1.339921 2.471917 12 H 3.383038 3.789822 3.472778 2.188206 1.091565 13 H 2.148688 3.407814 3.948364 3.438480 2.185538 14 H 4.851153 4.629587 3.486328 2.132705 2.745770 15 S 3.106371 2.809392 3.027146 2.705927 2.189252 16 O 4.390969 3.899069 3.629063 3.042659 2.894871 17 O 2.403983 1.667160 2.419778 2.905756 2.771515 18 H 4.907268 4.231985 2.776481 2.136924 3.474951 19 H 4.044555 2.751539 2.135397 3.498406 4.628965 6 7 8 9 10 6 C 0.000000 7 H 4.887862 0.000000 8 H 2.158451 5.442302 0.000000 9 H 3.379860 3.781473 2.510789 0.000000 10 C 4.183481 1.082615 4.471593 2.700874 0.000000 11 C 3.678647 2.753104 5.262484 4.670938 2.980939 12 H 2.172484 4.960622 4.311016 4.881215 4.659340 13 H 1.089040 5.922002 2.533024 4.310830 5.247122 14 H 4.054015 3.781692 5.900509 5.605534 4.060773 15 S 2.807157 4.693320 3.965837 3.585922 4.103010 16 O 3.945388 4.746072 5.329139 4.647009 4.448699 17 O 2.844052 4.220488 3.115547 2.144552 3.368097 18 H 4.588663 2.150712 5.935364 4.973512 2.752662 19 H 4.827134 1.804793 4.644875 2.522226 1.080630 11 12 13 14 15 11 C 0.000000 12 H 2.673980 0.000000 13 H 4.486597 2.479721 0.000000 14 H 1.079870 2.494476 4.667062 0.000000 15 S 3.616766 2.726169 3.536556 4.004369 0.000000 16 O 3.436372 3.080461 4.649957 3.637920 1.435381 17 O 4.061335 3.687601 3.747403 4.762256 1.550650 18 H 1.079257 3.752354 5.457781 1.800527 4.373280 19 H 4.061278 5.596902 5.880885 5.141037 4.734626 16 17 18 19 16 O 0.000000 17 O 2.702687 0.000000 18 H 4.063562 4.622573 0.000000 19 H 5.184359 3.704340 3.782284 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3040652 1.1261166 0.9484726 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9126992771 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-exo-IRC-pm6.chk" B after Tr= -0.000276 0.000051 0.000110 Rot= 1.000000 0.000036 0.000041 0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.347488765539E-02 A.U. after 16 cycles NFock= 15 Conv=0.38D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.79D-03 Max=4.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.63D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.93D-04 Max=4.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.09D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.87D-06 Max=4.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.07D-07 Max=5.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.15D-07 Max=9.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.43D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=3.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003503594 0.000120350 0.003438376 2 6 0.026963862 0.011727830 -0.014410581 3 6 -0.000032953 0.001658569 -0.000611025 4 6 -0.000659207 0.000882096 0.000023096 5 6 0.015334137 0.003485615 -0.018736875 6 6 -0.000004568 -0.003952111 -0.001029433 7 1 -0.000510348 -0.000303302 0.000342160 8 1 -0.001926319 0.000244760 0.000377634 9 1 0.000719685 0.000269691 -0.000253649 10 6 -0.001129351 -0.000977349 0.000570510 11 6 -0.000617365 0.000148497 0.001145291 12 1 0.000510591 -0.000076954 -0.000695607 13 1 -0.001530428 0.000607355 0.001032083 14 1 0.000116569 0.000081827 -0.000052745 15 16 -0.007284765 -0.000606038 0.025575968 16 8 -0.003725593 0.000638594 -0.000780666 17 8 -0.029653973 -0.013890347 0.003932669 18 1 -0.000260565 -0.000057282 0.000289999 19 1 0.000186996 -0.000001801 -0.000157204 ------------------------------------------------------------------- Cartesian Forces: Max 0.029653973 RMS 0.007880738 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 = 0.000010625 at pt 28 Maximum DWI gradient std dev = 0.004921059 at pt 25 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 = 0.30517 NET REACTION COORDINATE UP TO THIS POINT = 1.52582 # 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 -0.420961 -2.050120 0.617319 2 6 0 -0.811053 -1.327252 -0.596484 3 6 0 -1.466813 0.008301 -0.376751 4 6 0 -0.825037 0.807944 0.699352 5 6 0 0.299136 0.118994 1.379728 6 6 0 0.165023 -1.304513 1.591677 7 1 0 -2.904078 1.425910 -1.059020 8 1 0 -0.484705 -3.129883 0.641667 9 1 0 -1.184310 -1.921178 -1.442551 10 6 0 -2.459463 0.443750 -1.158285 11 6 0 -1.166492 2.072682 0.978923 12 1 0 0.799998 0.696442 2.160067 13 1 0 0.617600 -1.753677 2.473697 14 1 0 -0.687293 2.659625 1.748360 15 16 0 1.555712 0.122342 -0.376650 16 8 0 1.823303 1.513877 -0.618050 17 8 0 0.629944 -0.863746 -1.172093 18 1 0 -1.939441 2.614289 0.455155 19 1 0 -2.900729 -0.142800 -1.951349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465615 0.000000 3 C 2.513777 1.503996 0.000000 4 C 2.887652 2.497689 1.486373 0.000000 5 C 2.409328 2.688785 2.493200 1.483687 0.000000 6 C 1.359662 2.396099 2.874209 2.497787 1.445435 7 H 4.588983 3.489211 2.130924 2.792162 4.232742 8 H 1.081918 2.211108 3.442370 3.952928 3.422622 9 H 2.200544 1.099044 2.222302 3.487826 3.785257 10 C 3.677995 2.483812 1.336325 2.500960 3.762558 11 C 4.205243 3.764013 2.487914 1.339520 2.474996 12 H 3.378522 3.780131 3.470938 2.187889 1.092354 13 H 2.147703 3.413048 3.946441 3.433861 2.192050 14 H 4.850967 4.626965 3.486154 2.132631 2.750225 15 S 3.100774 2.784103 3.024676 2.701073 2.159597 16 O 4.389183 3.874573 3.626273 3.040986 2.874005 17 O 2.390371 1.619456 2.406122 2.900659 2.754451 18 H 4.908033 4.232606 2.776080 2.136449 3.477436 19 H 4.047860 2.757777 2.135019 3.498375 4.626418 6 7 8 9 10 6 C 0.000000 7 H 4.888843 0.000000 8 H 2.157925 5.431478 0.000000 9 H 3.377502 3.782551 2.508861 0.000000 10 C 4.184094 1.082670 4.462102 2.701796 0.000000 11 C 3.681555 2.755128 5.257876 4.670628 2.982088 12 H 2.174875 4.961332 4.312396 4.875271 4.658261 13 H 1.088363 5.915410 2.542706 4.314155 5.242928 14 H 4.057756 3.783857 5.897815 5.604703 4.061930 15 S 2.800758 4.696238 3.972058 3.580481 4.103156 16 O 3.946658 4.748719 5.336506 4.639520 4.447372 17 O 2.837049 4.212437 3.109267 2.117269 3.354724 18 H 4.591020 2.153020 5.928454 4.974130 2.754061 19 H 4.827157 1.804747 4.635038 2.523410 1.080605 11 12 13 14 15 11 C 0.000000 12 H 2.675111 0.000000 13 H 4.478656 2.476836 0.000000 14 H 1.079893 2.497123 4.658980 0.000000 15 S 3.612727 2.708436 3.538924 3.998068 0.000000 16 O 3.435325 3.071365 4.657202 3.635344 1.437445 17 O 4.059145 3.683258 3.752854 4.762174 1.569123 18 H 1.079409 3.753583 5.449046 1.800642 4.372390 19 H 4.062319 5.594948 5.878316 5.142056 4.733904 16 17 18 19 16 O 0.000000 17 O 2.717382 0.000000 18 H 4.064594 4.620217 0.000000 19 H 5.180613 3.686822 3.783765 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3056285 1.1304060 0.9505210 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1568471066 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-exo-IRC-pm6.chk" B after Tr= -0.000304 0.000063 0.000113 Rot= 1.000000 0.000041 0.000037 0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.833785140753E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-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=1.35D-02 Max=8.45D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=4.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.72D-04 Max=4.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.55D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=3.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.43D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.02D-07 Max=5.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=7.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.20D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.79D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003119136 0.000288805 0.002836749 2 6 0.026737904 0.011515065 -0.014094175 3 6 0.000137341 0.001689149 -0.000717256 4 6 -0.000548805 0.000979686 -0.000269893 5 6 0.016600303 0.003332840 -0.020217541 6 6 0.000339721 -0.003230815 -0.000827897 7 1 -0.000598658 -0.000364393 0.000393714 8 1 -0.002119817 0.000331460 0.000390373 9 1 0.000654780 0.000282538 -0.000219313 10 6 -0.001316891 -0.001185947 0.000722130 11 6 -0.000643290 0.000059448 0.001462909 12 1 0.000678467 -0.000047359 -0.000877289 13 1 -0.001695855 0.000732622 0.001112148 14 1 0.000152596 0.000095923 -0.000069508 15 16 -0.007692370 -0.000898615 0.028903059 16 8 -0.004455726 0.000433350 -0.001056961 17 8 -0.029239610 -0.013904331 0.002324925 18 1 -0.000332737 -0.000097934 0.000382149 19 1 0.000223512 -0.000011494 -0.000178324 ------------------------------------------------------------------- Cartesian Forces: Max 0.029239610 RMS 0.008126268 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 = 0.000011158 at pt 19 Maximum DWI gradient std dev = 0.004638748 at pt 71 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 = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 1.83095 # 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 -0.418471 -2.049615 0.619620 2 6 0 -0.789134 -1.317796 -0.608071 3 6 0 -1.466619 0.009725 -0.377408 4 6 0 -0.825381 0.808812 0.698965 5 6 0 0.313573 0.121785 1.362161 6 6 0 0.165324 -1.306967 1.590844 7 1 0 -2.910556 1.422036 -1.054798 8 1 0 -0.506720 -3.127099 0.645765 9 1 0 -1.178295 -1.918472 -1.444754 10 6 0 -2.460648 0.442636 -1.157597 11 6 0 -1.167040 2.072664 0.980315 12 1 0 0.807732 0.696235 2.150347 13 1 0 0.600309 -1.746129 2.485742 14 1 0 -0.685547 2.660619 1.747584 15 16 0 1.553234 0.121980 -0.367001 16 8 0 1.820214 1.514046 -0.618822 17 8 0 0.612024 -0.872321 -1.171253 18 1 0 -1.943184 2.613041 0.459576 19 1 0 -2.898352 -0.143029 -1.953258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476541 0.000000 3 C 2.516657 1.508146 0.000000 4 C 2.888334 2.496421 1.486037 0.000000 5 C 2.408782 2.677717 2.491534 1.486287 0.000000 6 C 1.354850 2.397151 2.875923 2.500692 1.454512 7 H 4.589828 3.493806 2.130360 2.792792 4.234070 8 H 1.081408 2.219333 3.436270 3.949147 3.426565 9 H 2.203672 1.101043 2.222679 3.486855 3.777180 10 C 3.679715 2.488988 1.335739 2.501002 3.761440 11 C 4.205192 3.763111 2.487746 1.339109 2.478700 12 H 3.374373 3.770302 3.468936 2.187748 1.093355 13 H 2.147656 3.418435 3.943710 3.428248 2.198580 14 H 4.850766 4.624676 3.486101 2.132685 2.755444 15 S 3.094651 2.760029 3.021957 2.695521 2.127619 16 O 4.386927 3.850733 3.622780 3.038600 2.851781 17 O 2.378059 1.574441 2.393523 2.896559 2.737792 18 H 4.908230 4.233579 2.775772 2.135892 3.480513 19 H 4.050257 2.763767 2.134595 3.498214 4.623699 6 7 8 9 10 6 C 0.000000 7 H 4.889572 0.000000 8 H 2.158169 5.418945 0.000000 9 H 3.375515 3.783093 2.506404 0.000000 10 C 4.184586 1.082687 4.451174 2.702169 0.000000 11 C 3.683728 2.757689 5.252188 4.670145 2.983468 12 H 2.176822 4.962400 4.313865 4.868855 4.657158 13 H 1.087621 5.907526 2.553058 4.317630 5.237754 14 H 4.060823 3.786568 5.894375 5.603740 4.063313 15 S 2.793088 4.699855 3.978143 3.575786 4.103549 16 O 3.947075 4.751708 5.343597 4.631998 4.445670 17 O 2.831543 4.205497 3.104379 2.091526 3.342246 18 H 4.592607 2.155836 5.920076 4.974550 2.755663 19 H 4.827164 1.804663 4.623797 2.523761 1.080585 11 12 13 14 15 11 C 0.000000 12 H 2.676427 0.000000 13 H 4.469118 2.473996 0.000000 14 H 1.079920 2.500181 4.649487 0.000000 15 S 3.608369 2.687487 3.540628 3.991028 0.000000 16 O 3.434091 3.059777 4.664250 3.632265 1.439632 17 O 4.057986 3.678546 3.759959 4.762873 1.587870 18 H 1.079618 3.755049 5.438481 1.800799 4.371906 19 H 4.063568 5.592763 5.874970 5.143265 4.733187 16 17 18 19 16 O 0.000000 17 O 2.731236 0.000000 18 H 4.066190 4.619139 0.000000 19 H 5.176049 3.669624 3.785504 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3074705 1.1346144 0.9525601 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.4046232059 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-exo-IRC-pm6.chk" B after Tr= -0.000338 0.000076 0.000118 Rot= 1.000000 0.000048 0.000031 0.000055 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131012794911E-01 A.U. after 15 cycles NFock= 14 Conv=0.97D-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=1.34D-02 Max=8.50D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.65D-03 Max=4.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.23D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=1.02D-07 Max=7.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.00D-08 Max=1.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.36D-09 Max=4.56D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002405239 0.000590592 0.002054980 2 6 0.023430352 0.010040590 -0.012370029 3 6 0.000364383 0.001607688 -0.000811062 4 6 -0.000209510 0.001031904 -0.000655406 5 6 0.016824635 0.002926871 -0.020459676 6 6 0.000641847 -0.002087453 -0.000739256 7 1 -0.000662760 -0.000416512 0.000431293 8 1 -0.002161611 0.000423164 0.000389063 9 1 0.000517121 0.000261180 -0.000169755 10 6 -0.001471053 -0.001392267 0.000866509 11 6 -0.000629716 -0.000102075 0.001791358 12 1 0.000835435 -0.000003138 -0.001032595 13 1 -0.001749554 0.000838715 0.001085888 14 1 0.000188628 0.000100023 -0.000082386 15 16 -0.007556516 -0.001320209 0.030789607 16 8 -0.005148793 0.000009157 -0.001351673 17 8 -0.025458725 -0.012333528 -0.000036873 18 1 -0.000404972 -0.000148036 0.000486448 19 1 0.000245573 -0.000026670 -0.000186437 ------------------------------------------------------------------- Cartesian Forces: Max 0.030789607 RMS 0.007713045 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= -0.0008568683 Current lowest Hessian eigenvalue = 0.0001212367 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010578 at pt 19 Maximum DWI gradient std dev = 0.005038738 at pt 36 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 = 0.30503 NET REACTION COORDINATE UP TO THIS POINT = 2.13598 # 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 -0.416536 -2.048718 0.621382 2 6 0 -0.769211 -1.309216 -0.618749 3 6 0 -1.466189 0.011176 -0.378215 4 6 0 -0.825338 0.809808 0.698134 5 6 0 0.329303 0.124420 1.343034 6 6 0 0.165911 -1.308438 1.589936 7 1 0 -2.918276 1.417258 -1.049818 8 1 0 -0.530726 -3.123187 0.650299 9 1 0 -1.173518 -1.915908 -1.446548 10 6 0 -2.462097 0.441215 -1.156705 11 6 0 -1.167617 2.072451 0.982173 12 1 0 0.817871 0.696536 2.138088 13 1 0 0.581289 -1.736797 2.498336 14 1 0 -0.683203 2.661706 1.746639 15 16 0 1.550653 0.121404 -0.355902 16 8 0 1.816307 1.513870 -0.619893 17 8 0 0.595865 -0.880216 -1.172183 18 1 0 -1.948158 2.611077 0.465680 19 1 0 -2.895597 -0.143493 -1.955362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486327 0.000000 3 C 2.518755 1.512306 0.000000 4 C 2.888629 2.495515 1.485608 0.000000 5 C 2.408233 2.666579 2.489842 1.489580 0.000000 6 C 1.351057 2.398488 2.877282 2.502968 1.463127 7 H 4.589619 3.498280 2.129947 2.793693 4.236029 8 H 1.080907 2.226623 3.428872 3.944304 3.430231 9 H 2.206126 1.103082 2.222757 3.485745 3.768710 10 C 3.680445 2.493846 1.335220 2.501054 3.760448 11 C 4.204560 3.762626 2.487701 1.338693 2.483105 12 H 3.370545 3.760588 3.466761 2.187792 1.094590 13 H 2.148465 3.423871 3.939812 3.421187 2.205074 14 H 4.850299 4.622843 3.486169 2.132859 2.761500 15 S 3.087773 2.738162 3.018937 2.688908 2.092387 16 O 4.383878 3.828149 3.618187 3.034994 2.827514 17 O 2.367958 1.534198 2.382653 2.893802 2.721519 18 H 4.907524 4.234926 2.775597 2.135259 3.484256 19 H 4.051572 2.768928 2.134133 3.497971 4.620733 6 7 8 9 10 6 C 0.000000 7 H 4.889778 0.000000 8 H 2.159059 5.404298 0.000000 9 H 3.373918 3.783064 2.503492 0.000000 10 C 4.184704 1.082675 4.438516 2.701939 0.000000 11 C 3.684845 2.760991 5.245038 4.669661 2.985198 12 H 2.178404 4.963968 4.315381 4.862110 4.656076 13 H 1.086840 5.897831 2.563960 4.321288 5.231181 14 H 4.062953 3.790035 5.889838 5.602803 4.065027 15 S 2.783566 4.704475 3.983961 3.572290 4.104355 16 O 3.946210 4.755044 5.350164 4.624478 4.443366 17 O 2.827991 4.200303 3.101865 2.068490 3.331299 18 H 4.593020 2.159413 5.909736 4.974965 2.757638 19 H 4.826911 1.804569 4.610929 2.523075 1.080583 11 12 13 14 15 11 C 0.000000 12 H 2.677955 0.000000 13 H 4.457330 2.471206 0.000000 14 H 1.079947 2.503667 4.637975 0.000000 15 S 3.603612 2.662279 3.541080 3.982954 0.000000 16 O 3.432554 3.044892 4.670703 3.628436 1.441953 17 O 4.058246 3.673327 3.769171 4.764530 1.606605 18 H 1.079874 3.756772 5.425293 1.800980 4.372087 19 H 4.065149 5.590334 5.870501 5.144768 4.732609 16 17 18 19 16 O 0.000000 17 O 2.743384 0.000000 18 H 4.068603 4.619933 0.000000 19 H 5.170336 3.653278 3.787710 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3097491 1.1387161 0.9546052 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.6544237778 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-exo-IRC-pm6.chk" B after Tr= -0.000381 0.000091 0.000126 Rot= 1.000000 0.000057 0.000022 0.000059 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.173991806247E-01 A.U. after 15 cycles NFock= 14 Conv=0.76D-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=1.33D-02 Max=8.67D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.60D-03 Max=4.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.07D-05 Max=5.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.43D-06 Max=3.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.28D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=9.40D-08 Max=7.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.82D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.05D-09 Max=4.40D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001459890 0.000984496 0.001318519 2 6 0.017698693 0.007609984 -0.009679913 3 6 0.000570551 0.001434067 -0.000872356 4 6 0.000341701 0.001043974 -0.001097184 5 6 0.015966403 0.002415186 -0.019435000 6 6 0.000833888 -0.000728285 -0.000831391 7 1 -0.000688248 -0.000449739 0.000444244 8 1 -0.002041252 0.000503500 0.000388400 9 1 0.000326523 0.000204045 -0.000113621 10 6 -0.001596556 -0.001569050 0.000991299 11 6 -0.000580356 -0.000336172 0.002114000 12 1 0.000943961 0.000049742 -0.001121448 13 1 -0.001675053 0.000912551 0.000949369 14 1 0.000220667 0.000090059 -0.000087245 15 16 -0.006703612 -0.001846445 0.031051465 16 8 -0.005786236 -0.000573754 -0.001648569 17 8 -0.019065662 -0.009493197 -0.002792060 18 1 -0.000467755 -0.000203317 0.000596097 19 1 0.000242454 -0.000047644 -0.000174607 ------------------------------------------------------------------- Cartesian Forces: Max 0.031051465 RMS 0.006818588 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 = 0.000008956 at pt 33 Maximum DWI gradient std dev = 0.005899290 at pt 36 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 = 0.30479 NET REACTION COORDINATE UP TO THIS POINT = 2.44077 # 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 -0.415412 -2.047181 0.622688 2 6 0 -0.752722 -1.302049 -0.628153 3 6 0 -1.465486 0.012653 -0.379224 4 6 0 -0.824586 0.810992 0.696629 5 6 0 0.346432 0.126986 1.322178 6 6 0 0.166755 -1.308586 1.588666 7 1 0 -2.927482 1.411366 -1.043951 8 1 0 -0.556631 -3.117868 0.655744 9 1 0 -1.170518 -1.913798 -1.447921 10 6 0 -2.463952 0.439359 -1.155520 11 6 0 -1.168226 2.071894 0.984736 12 1 0 0.830797 0.697572 2.122944 13 1 0 0.560696 -1.725167 2.511045 14 1 0 -0.680022 2.662767 1.745568 15 16 0 1.548125 0.120468 -0.342970 16 8 0 1.811155 1.513138 -0.621419 17 8 0 0.582669 -0.886857 -1.175571 18 1 0 -1.954855 2.608048 0.474338 19 1 0 -2.892605 -0.144380 -1.957535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494524 0.000000 3 C 2.519802 1.516061 0.000000 4 C 2.888259 2.495026 1.485111 0.000000 5 C 2.407632 2.655951 2.488149 1.493472 0.000000 6 C 1.348167 2.399952 2.877929 2.504216 1.471110 7 H 4.587998 3.502155 2.129716 2.795038 4.238716 8 H 1.080466 2.232497 3.420138 3.938199 3.433472 9 H 2.208030 1.104902 2.222686 3.484715 3.760237 10 C 3.679867 2.497784 1.334784 2.501217 3.759630 11 C 4.202926 3.762652 2.487815 1.338271 2.488116 12 H 3.367117 3.751607 3.464516 2.188043 1.096086 13 H 2.149971 3.429091 3.934347 3.412215 2.211285 14 H 4.849174 4.621645 3.486373 2.133130 2.768222 15 S 3.080044 2.720070 3.015757 2.680922 2.053492 16 O 4.379643 3.807728 3.611993 3.029420 2.800787 17 O 2.361409 1.501772 2.374495 2.892782 2.706000 18 H 4.905410 4.236682 2.775630 2.134557 3.488613 19 H 4.051504 2.772463 2.133634 3.497717 4.617523 6 7 8 9 10 6 C 0.000000 7 H 4.889081 0.000000 8 H 2.160355 5.387380 0.000000 9 H 3.372750 3.782437 2.500410 0.000000 10 C 4.184075 1.082638 4.424073 2.701077 0.000000 11 C 3.684366 2.765294 5.236021 4.669429 2.987435 12 H 2.179696 4.966224 4.316852 4.855470 4.655144 13 H 1.086054 5.885849 2.574913 4.325055 5.222774 14 H 4.063656 3.794535 5.883765 5.602134 4.067217 15 S 2.771569 4.710504 3.989266 3.570738 4.105933 16 O 3.943432 4.758526 5.355724 4.617074 4.440136 17 O 2.826985 4.197655 3.103084 2.049987 3.322822 18 H 4.591620 2.164083 5.896953 4.975676 2.760222 19 H 4.826034 1.804493 4.596481 2.521137 1.080612 11 12 13 14 15 11 C 0.000000 12 H 2.679621 0.000000 13 H 4.442574 2.468449 0.000000 14 H 1.079972 2.507385 4.623776 0.000000 15 S 3.598532 2.632175 3.539320 3.973653 0.000000 16 O 3.430547 3.026182 4.675746 3.623567 1.444386 17 O 4.060390 3.667722 3.780792 4.767313 1.624817 18 H 1.080163 3.758680 5.408597 1.801171 4.373433 19 H 4.067224 5.587746 5.864502 5.146704 4.732551 16 17 18 19 16 O 0.000000 17 O 2.752497 0.000000 18 H 4.072142 4.623374 0.000000 19 H 5.163131 3.638718 3.790678 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3126282 1.1425863 0.9566535 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.8991370481 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-exo-IRC-pm6.chk" B after Tr= -0.000431 0.000105 0.000143 Rot= 1.000000 0.000067 0.000006 0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.210190665458E-01 A.U. after 15 cycles NFock= 14 Conv=0.64D-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=1.32D-02 Max=8.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=4.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.02D-05 Max=4.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=2.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.32D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.03D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=8.36D-08 Max=5.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.64D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.77D-09 Max=3.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000404892 0.001403972 0.000765669 2 6 0.011177436 0.004872712 -0.006784454 3 6 0.000686244 0.001184085 -0.000898856 4 6 0.001007442 0.001028616 -0.001547924 5 6 0.014004838 0.001952441 -0.017093484 6 6 0.000873247 0.000616413 -0.001081544 7 1 -0.000661495 -0.000452393 0.000422134 8 1 -0.001769086 0.000551837 0.000395003 9 1 0.000133487 0.000126421 -0.000063828 10 6 -0.001697590 -0.001678940 0.001087257 11 6 -0.000502382 -0.000621605 0.002404115 12 1 0.000957265 0.000103282 -0.001095882 13 1 -0.001463688 0.000933019 0.000717517 14 1 0.000241780 0.000063162 -0.000078593 15 16 -0.004975072 -0.002465467 0.029440611 16 8 -0.006318066 -0.001210629 -0.001935268 17 8 -0.011796217 -0.006076479 -0.005213843 18 1 -0.000506123 -0.000256297 0.000697194 19 1 0.000203088 -0.000074149 -0.000135825 ------------------------------------------------------------------- Cartesian Forces: Max 0.029440611 RMS 0.005726729 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 = 0.000006599 at pt 33 Maximum DWI gradient std dev = 0.006685563 at pt 36 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 = 0.30440 NET REACTION COORDINATE UP TO THIS POINT = 2.74517 # 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 -0.415485 -2.044715 0.623624 2 6 0 -0.740794 -1.296750 -0.636075 3 6 0 -1.464518 0.014098 -0.380505 4 6 0 -0.822759 0.812424 0.694161 5 6 0 0.364277 0.129636 1.300429 6 6 0 0.167756 -1.307004 1.586721 7 1 0 -2.938051 1.404376 -1.037325 8 1 0 -0.583404 -3.111002 0.662583 9 1 0 -1.169550 -1.912450 -1.448975 10 6 0 -2.466382 0.436961 -1.153936 11 6 0 -1.168861 2.070798 0.988286 12 1 0 0.845942 0.699601 2.105642 13 1 0 0.539732 -1.711151 2.522770 14 1 0 -0.675844 2.663517 1.744599 15 16 0 1.546122 0.118949 -0.328273 16 8 0 1.804286 1.511596 -0.623616 17 8 0 0.573488 -0.891575 -1.181792 18 1 0 -1.963632 2.603621 0.486453 19 1 0 -2.889896 -0.145972 -1.959351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500706 0.000000 3 C 2.519416 1.519017 0.000000 4 C 2.886882 2.494967 1.484617 0.000000 5 C 2.407052 2.646849 2.486641 1.497603 0.000000 6 C 1.346084 2.401330 2.877430 2.503948 1.478011 7 H 4.584574 3.505000 2.129691 2.796947 4.242102 8 H 1.080131 2.236693 3.410373 3.930847 3.436086 9 H 2.209474 1.106221 2.222661 3.483997 3.752595 10 C 3.677582 2.500317 1.334444 2.501586 3.759121 11 C 4.199762 3.763266 2.488176 1.337835 2.493202 12 H 3.364349 3.744351 3.462524 2.188509 1.097829 13 H 2.151851 3.433624 3.927150 3.401267 2.216619 14 H 4.846836 4.621205 3.486760 2.133436 2.774831 15 S 3.071718 2.707200 3.012919 2.671681 2.012348 16 O 4.373824 3.790039 3.603705 3.021051 2.772254 17 O 2.359519 1.479633 2.369763 2.893496 2.692223 18 H 4.901286 4.238903 2.776034 2.133805 3.493182 19 H 4.049654 2.773804 2.133091 3.497528 4.614301 6 7 8 9 10 6 C 0.000000 7 H 4.887047 0.000000 8 H 2.161639 5.368677 0.000000 9 H 3.372003 3.781321 2.497753 0.000000 10 C 4.182260 1.082572 4.408332 2.699732 0.000000 11 C 3.681605 2.770785 5.224931 4.669744 2.990335 12 H 2.180752 4.969261 4.318119 4.849776 4.654602 13 H 1.085306 5.871606 2.584824 4.328617 5.212415 14 H 4.062218 3.800278 5.875745 5.601976 4.070023 15 S 2.756889 4.718356 3.993653 3.571755 4.108898 16 O 3.938061 4.761556 5.359458 4.609665 4.435616 17 O 2.828757 4.197996 3.109016 2.037586 3.317619 18 H 4.587634 2.170156 5.881579 4.977082 2.763703 19 H 4.824091 1.804448 4.581032 2.518039 1.080679 11 12 13 14 15 11 C 0.000000 12 H 2.681063 0.000000 13 H 4.424598 2.465661 0.000000 14 H 1.079996 2.510607 4.606614 0.000000 15 S 3.593630 2.598337 3.534195 3.963427 0.000000 16 O 3.427906 3.004432 4.678134 3.617514 1.446838 17 O 4.064563 3.662417 3.794289 4.771087 1.641849 18 H 1.080462 3.760422 5.388012 1.801365 4.376728 19 H 4.069963 5.585307 5.856752 5.149223 4.733799 16 17 18 19 16 O 0.000000 17 O 2.757109 0.000000 18 H 4.077006 4.629948 0.000000 19 H 5.154325 3.627058 3.794758 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3161907 1.1459780 0.9586989 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.1288706560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-exo-IRC-pm6.chk" B after Tr= -0.000473 0.000112 0.000174 Rot= 1.000000 0.000074 -0.000017 0.000055 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.239342667691E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=9.01D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.52D-03 Max=5.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=4.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.31D-06 Max=3.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.70D-07 Max=3.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=7.41D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.45D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.46D-09 Max=3.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000554379 0.001779229 0.000411547 2 6 0.006012417 0.002679994 -0.004539263 3 6 0.000696977 0.000894380 -0.000920611 4 6 0.001571327 0.001000678 -0.001923611 5 6 0.011097989 0.001659311 -0.013548523 6 6 0.000742010 0.001674580 -0.001348450 7 1 -0.000581781 -0.000418003 0.000366508 8 1 -0.001401981 0.000551612 0.000393736 9 1 0.000009964 0.000058788 -0.000039968 10 6 -0.001768623 -0.001696940 0.001151920 11 6 -0.000419493 -0.000893366 0.002615502 12 1 0.000838620 0.000147486 -0.000925858 13 1 -0.001141268 0.000873265 0.000445797 14 1 0.000241312 0.000020277 -0.000050248 15 16 -0.002421266 -0.003149301 0.025846325 16 8 -0.006646966 -0.001771218 -0.002211614 17 8 -0.005898242 -0.003013489 -0.006418712 18 1 -0.000500532 -0.000293210 0.000765297 19 1 0.000123915 -0.000104073 -0.000069774 ------------------------------------------------------------------- Cartesian Forces: Max 0.025846325 RMS 0.004656100 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004256 at pt 33 Maximum DWI gradient std dev = 0.006759131 at pt 36 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 = 0.30419 NET REACTION COORDINATE UP TO THIS POINT = 3.04937 # 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 -0.417051 -2.041005 0.624235 2 6 0 -0.732842 -1.293079 -0.642976 3 6 0 -1.463299 0.015452 -0.382210 4 6 0 -0.819695 0.814173 0.690492 5 6 0 0.381369 0.132663 1.279727 6 6 0 0.168682 -1.303475 1.583957 7 1 0 -2.949527 1.396551 -1.030213 8 1 0 -0.609634 -3.102588 0.670877 9 1 0 -1.169817 -1.911823 -1.450197 10 6 0 -2.469590 0.433936 -1.151826 11 6 0 -1.169547 2.069003 0.993105 12 1 0 0.861322 0.702839 2.088377 13 1 0 0.520268 -1.695475 2.532212 14 1 0 -0.670792 2.663465 1.744306 15 16 0 1.545453 0.116540 -0.312477 16 8 0 1.795264 1.508989 -0.626813 17 8 0 0.568168 -0.894047 -1.190369 18 1 0 -1.974428 2.597735 0.502599 19 1 0 -2.888450 -0.148641 -1.960054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504972 0.000000 3 C 2.517257 1.521124 0.000000 4 C 2.884190 2.495233 1.484207 0.000000 5 C 2.406652 2.640264 2.485674 1.501402 0.000000 6 C 1.344655 2.402515 2.875542 2.501919 1.483335 7 H 4.579020 3.506815 2.129840 2.799317 4.245952 8 H 1.079918 2.239578 3.399986 3.922438 3.437969 9 H 2.210569 1.106978 2.222863 3.483704 3.746811 10 C 3.673233 2.501560 1.334188 2.502173 3.759147 11 C 4.194577 3.764447 2.488946 1.337374 2.497380 12 H 3.362533 3.739697 3.461237 2.189131 1.099713 13 H 2.153679 3.437154 3.918631 3.389065 2.220383 14 H 4.842621 4.621385 3.487422 2.133677 2.779899 15 S 3.063308 2.699423 3.011258 2.662060 1.972426 16 O 4.365995 3.774011 3.592870 3.009331 2.743769 17 O 2.361981 1.466797 2.367946 2.895136 2.681492 18 H 4.894704 4.241734 2.777107 2.133028 3.497183 19 H 4.045664 2.773279 2.132504 3.497449 4.611619 6 7 8 9 10 6 C 0.000000 7 H 4.883365 0.000000 8 H 2.162475 5.348930 0.000000 9 H 3.371611 3.780092 2.496133 0.000000 10 C 4.178945 1.082477 4.391888 2.698337 0.000000 11 C 3.676081 2.777470 5.211783 4.670836 2.994042 12 H 2.181625 4.972868 4.319061 4.845977 4.654697 13 H 1.084650 5.855850 2.592531 4.331603 5.200556 14 H 4.057961 3.807317 5.865438 5.602423 4.073580 15 S 2.740147 4.728470 3.996770 3.575103 4.114100 16 O 3.929787 4.763236 5.360426 4.601263 4.429487 17 O 2.832685 4.200794 3.119151 2.030757 3.315569 18 H 4.580578 2.177883 5.863844 4.979652 2.768454 19 H 4.820758 1.804426 4.565150 2.514451 1.080774 11 12 13 14 15 11 C 0.000000 12 H 2.681502 0.000000 13 H 4.404046 2.462766 0.000000 14 H 1.080021 2.511935 4.586914 0.000000 15 S 3.589970 2.564348 3.525147 3.953344 0.000000 16 O 3.424596 2.982345 4.676927 3.610603 1.449181 17 O 4.070243 3.658709 3.808174 4.775273 1.657428 18 H 1.080735 3.761224 5.364186 1.801561 4.382949 19 H 4.073539 5.583511 5.847436 5.152497 4.737545 16 17 18 19 16 O 0.000000 17 O 2.756436 0.000000 18 H 4.083077 4.639340 0.000000 19 H 5.144166 3.618875 3.800352 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3203755 1.1486166 0.9607824 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.3407624028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-exo-IRC-pm6.chk" B after Tr= -0.000498 0.000109 0.000226 Rot= 1.000000 0.000071 -0.000042 0.000041 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.262113575710E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-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=1.30D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.49D-03 Max=5.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.08D-05 Max=4.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=3.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.40D-07 Max=2.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.62D-08 Max=4.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.30D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001182379 0.002046177 0.000158158 2 6 0.003148623 0.001466799 -0.003230665 3 6 0.000657054 0.000651494 -0.000976758 4 6 0.001784325 0.000966532 -0.002100576 5 6 0.007716391 0.001529322 -0.009303584 6 6 0.000450836 0.002223174 -0.001413667 7 1 -0.000471624 -0.000355254 0.000297620 8 1 -0.001027480 0.000509256 0.000351963 9 1 -0.000011448 0.000024676 -0.000052861 10 6 -0.001798295 -0.001631175 0.001187640 11 6 -0.000379322 -0.001055505 0.002691014 12 1 0.000603343 0.000172962 -0.000644344 13 1 -0.000785107 0.000722553 0.000213102 14 1 0.000208389 -0.000031930 0.000001593 15 16 0.000517477 -0.003775814 0.020647330 16 8 -0.006646423 -0.002173646 -0.002494030 17 8 -0.002365586 -0.000860600 -0.006113978 18 1 -0.000437417 -0.000296382 0.000771234 19 1 0.000018644 -0.000132638 0.000010810 ------------------------------------------------------------------- Cartesian Forces: Max 0.020647330 RMS 0.003637821 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 = 0.000002929 at pt 28 Maximum DWI gradient std dev = 0.007046428 at pt 36 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 = 0.30424 NET REACTION COORDINATE UP TO THIS POINT = 3.35361 # 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 -0.420119 -2.035685 0.624393 2 6 0 -0.726956 -1.290076 -0.649788 3 6 0 -1.461746 0.016836 -0.384646 4 6 0 -0.815625 0.816342 0.685561 5 6 0 0.396083 0.136410 1.262368 6 6 0 0.169101 -1.298128 1.580623 7 1 0 -2.961680 1.388074 -1.022605 8 1 0 -0.634517 -3.092538 0.679834 9 1 0 -1.169585 -1.911346 -1.452502 10 6 0 -2.473902 0.430153 -1.148983 11 6 0 -1.170460 2.066468 0.999512 12 1 0 0.874211 0.707436 2.073956 13 1 0 0.503526 -1.679634 2.538730 14 1 0 -0.665505 2.661926 1.745806 15 16 0 1.547103 0.112858 -0.296522 16 8 0 1.783654 1.504995 -0.631617 17 8 0 0.565785 -0.894303 -1.200208 18 1 0 -1.986684 2.590827 0.522812 19 1 0 -2.889555 -0.152861 -1.958679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507853 0.000000 3 C 2.513163 1.522576 0.000000 4 C 2.879969 2.495600 1.483922 0.000000 5 C 2.406490 2.636745 2.485655 1.504411 0.000000 6 C 1.343706 2.403688 2.872468 2.498360 1.486844 7 H 4.571024 3.507916 2.130044 2.801832 4.249981 8 H 1.079805 2.241720 3.389046 3.913077 3.439126 9 H 2.211482 1.107360 2.223412 3.483803 3.743680 10 C 3.666503 2.502041 1.333980 2.502913 3.760015 11 C 4.187049 3.766069 2.490327 1.336895 2.499655 12 H 3.361732 3.737991 3.460975 2.189760 1.101523 13 H 2.155128 3.439839 3.909786 3.377023 2.222309 14 H 4.835838 4.621793 3.488456 2.133738 2.781890 15 S 3.055207 2.695249 3.011670 2.653650 1.937921 16 O 4.355524 3.757115 3.578858 2.994236 2.717638 17 O 2.367262 1.459719 2.367741 2.896674 2.674967 18 H 4.885597 4.245388 2.779293 2.132291 3.499813 19 H 4.039233 2.771874 2.131905 3.497506 4.610232 6 7 8 9 10 6 C 0.000000 7 H 4.877937 0.000000 8 H 2.162668 5.328215 0.000000 9 H 3.371641 3.779232 2.495670 0.000000 10 C 4.174107 1.082364 4.374616 2.697404 0.000000 11 C 3.667781 2.785255 5.196612 4.672834 2.998753 12 H 2.182395 4.976547 4.319681 4.844691 4.655544 13 H 1.084139 5.839657 2.597486 4.333927 5.188016 14 H 4.050417 3.815654 5.852445 5.603400 4.078101 15 S 2.722764 4.741571 3.998412 3.579677 4.122602 16 O 3.918964 4.762849 5.357682 4.589865 4.421508 17 O 2.837860 4.205210 3.131696 2.027200 3.316098 18 H 4.570596 2.187589 5.844113 4.983882 2.775030 19 H 4.815981 1.804417 4.548478 2.511330 1.080871 11 12 13 14 15 11 C 0.000000 12 H 2.679940 0.000000 13 H 4.382316 2.459985 0.000000 14 H 1.080048 2.509669 4.565578 0.000000 15 S 3.589073 2.534852 3.512938 3.945185 0.000000 16 O 3.420910 2.963665 4.672439 3.604027 1.451306 17 O 4.076699 3.657983 3.821031 4.779313 1.671528 18 H 1.080933 3.760044 5.338718 1.801744 4.393096 19 H 4.078186 5.582848 5.837013 5.156805 4.745240 16 17 18 19 16 O 0.000000 17 O 2.750114 0.000000 18 H 4.089888 4.650809 0.000000 19 H 5.133075 3.614469 3.807992 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3250203 1.1502021 0.9629607 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.5363907419 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-exo-IRC-pm6.chk" B after Tr= -0.000524 0.000096 0.000306 Rot= 1.000000 0.000051 -0.000065 0.000019 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.279232887613E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-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=1.29D-02 Max=9.06D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.45D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=3.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=3.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.16D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.26D-08 Max=4.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.23D-08 Max=9.37D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.81D-09 Max=2.83D-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 -0.001364577 0.002132936 -0.000093021 2 6 0.001932572 0.001048794 -0.002497269 3 6 0.000614208 0.000555430 -0.001057618 4 6 0.001557734 0.000922807 -0.001961458 5 6 0.004532669 0.001413798 -0.005225412 6 6 0.000030250 0.002203470 -0.001146345 7 1 -0.000364717 -0.000284546 0.000238451 8 1 -0.000700378 0.000441683 0.000253516 9 1 0.000033096 0.000026699 -0.000086721 10 6 -0.001781617 -0.001496214 0.001193212 11 6 -0.000429585 -0.001043403 0.002584885 12 1 0.000330600 0.000171955 -0.000346548 13 1 -0.000487665 0.000507514 0.000068560 14 1 0.000138230 -0.000081711 0.000073995 15 16 0.003054357 -0.004098450 0.014773069 16 8 -0.006192533 -0.002412969 -0.002785192 17 8 -0.000496136 0.000400063 -0.004764636 18 1 -0.000323080 -0.000255451 0.000693606 19 1 -0.000083428 -0.000152403 0.000084924 ------------------------------------------------------------------- Cartesian Forces: Max 0.014773069 RMS 0.002711720 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 = 0.000001962 at pt 33 Maximum DWI gradient std dev = 0.008031086 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 = 0.30393 NET REACTION COORDINATE UP TO THIS POINT = 3.65754 # 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 -0.424270 -2.028617 0.623716 2 6 0 -0.721481 -1.286564 -0.657073 3 6 0 -1.459706 0.018698 -0.388139 4 6 0 -0.811276 0.819021 0.679838 5 6 0 0.406959 0.140874 1.250377 6 6 0 0.168257 -1.291608 1.577506 7 1 0 -2.974741 1.378994 -1.014120 8 1 0 -0.657031 -3.081055 0.687423 9 1 0 -1.167105 -1.909943 -1.456791 10 6 0 -2.479712 0.425554 -1.145159 11 6 0 -1.172030 2.063401 1.007659 12 1 0 0.882288 0.713147 2.064661 13 1 0 0.489373 -1.665849 2.542621 14 1 0 -0.661627 2.658195 1.750813 15 16 0 1.551781 0.107714 -0.281660 16 8 0 1.769546 1.499252 -0.638913 17 8 0 0.566070 -0.892532 -1.209805 18 1 0 -1.999039 2.584092 0.545612 19 1 0 -2.894372 -0.159005 -1.954352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509767 0.000000 3 C 2.507484 1.523487 0.000000 4 C 2.874363 2.495773 1.483763 0.000000 5 C 2.406312 2.636157 2.486785 1.506484 0.000000 6 C 1.343125 2.405203 2.868959 2.494002 1.488623 7 H 4.560617 3.508543 2.130162 2.804220 4.254032 8 H 1.079751 2.243216 3.377809 3.903132 3.439450 9 H 2.212329 1.107579 2.224251 3.484113 3.743299 10 C 3.657420 2.502190 1.333801 2.503819 3.761982 11 C 4.177459 3.767836 2.492351 1.336448 2.499646 12 H 3.361649 3.738817 3.461708 2.190229 1.102947 13 H 2.156047 3.442102 3.902046 3.366931 2.222822 14 H 4.826271 4.621972 3.489841 2.133529 2.780147 15 S 3.047687 2.693077 3.014683 2.648485 1.912813 16 O 4.341995 3.737154 3.561320 2.976989 2.696526 17 O 2.373449 1.455528 2.368384 2.897800 2.673151 18 H 4.874739 4.249775 2.782807 2.131731 3.500691 19 H 4.030296 2.770519 2.131401 3.497825 4.610748 6 7 8 9 10 6 C 0.000000 7 H 4.871045 0.000000 8 H 2.162283 5.306512 0.000000 9 H 3.372313 3.778970 2.495863 0.000000 10 C 4.168128 1.082254 4.356241 2.697146 0.000000 11 C 3.657483 2.793880 5.180077 4.675575 3.004530 12 H 2.183164 4.979851 4.319983 4.845744 4.657113 13 H 1.083798 5.824223 2.599771 4.335758 5.175824 14 H 4.039764 3.825142 5.836935 5.604652 4.083721 15 S 2.707165 4.758367 3.998277 3.583882 4.135165 16 O 3.907115 4.760620 5.350388 4.573342 4.411950 17 O 2.843698 4.211350 3.144055 2.024852 3.319385 18 H 4.558841 2.199322 5.823658 4.989798 2.783710 19 H 4.810042 1.804422 4.530236 2.509342 1.080946 11 12 13 14 15 11 C 0.000000 12 H 2.675941 0.000000 13 H 4.361614 2.458140 0.000000 14 H 1.080079 2.503075 4.544131 0.000000 15 S 3.592520 2.513960 3.500114 3.941457 0.000000 16 O 3.417943 2.952033 4.666784 3.600631 1.453076 17 O 4.083586 3.660645 3.832049 4.783321 1.683321 18 H 1.080995 3.756327 5.314343 1.801852 4.407397 19 H 4.084000 5.583571 5.826068 5.162365 4.757868 16 17 18 19 16 O 0.000000 17 O 2.737682 0.000000 18 H 4.096610 4.663495 0.000000 19 H 5.121750 3.614840 3.817856 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3298210 1.1503469 0.9651508 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7065833349 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-exo-IRC-pm6.chk" B after Tr= -0.000563 0.000070 0.000399 Rot= 1.000000 0.000011 -0.000078 -0.000007 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.291753999751E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-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=1.28D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.41D-03 Max=6.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.18D-05 Max=3.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=3.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=1.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.98D-08 Max=4.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.17D-08 Max=8.83D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.69D-09 Max=2.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001178607 0.001970762 -0.000344400 2 6 0.001454874 0.001041410 -0.001955545 3 6 0.000558480 0.000629904 -0.001085042 4 6 0.001061181 0.000864793 -0.001504491 5 6 0.002216632 0.001169698 -0.002288375 6 6 -0.000437725 0.001765446 -0.000664354 7 1 -0.000287299 -0.000225657 0.000200357 8 1 -0.000440762 0.000348544 0.000123714 9 1 0.000083047 0.000052434 -0.000113399 10 6 -0.001700422 -0.001295175 0.001175184 11 6 -0.000560460 -0.000879868 0.002300735 12 1 0.000123251 0.000139657 -0.000135298 13 1 -0.000308948 0.000295019 0.000016422 14 1 0.000043832 -0.000112432 0.000149161 15 16 0.004326341 -0.003850032 0.009558620 16 8 -0.005240266 -0.002493331 -0.003025083 17 8 0.000633182 0.000913714 -0.003078945 18 1 -0.000200237 -0.000180646 0.000538006 19 1 -0.000146095 -0.000154243 0.000132733 ------------------------------------------------------------------- Cartesian Forces: Max 0.009558620 RMS 0.001989957 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 = 0.000000994 at pt 33 Maximum DWI gradient std dev = 0.008724164 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 = 0.30344 NET REACTION COORDINATE UP TO THIS POINT = 3.96098 # 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 -0.428690 -2.020483 0.621782 2 6 0 -0.715593 -1.281669 -0.664680 3 6 0 -1.457126 0.021653 -0.392585 4 6 0 -0.807550 0.822199 0.674472 5 6 0 0.413643 0.145412 1.243921 6 6 0 0.165329 -1.285080 1.575452 7 1 0 -2.989240 1.369319 -1.004190 8 1 0 -0.675623 -3.069298 0.691140 9 1 0 -1.161777 -1.906397 -1.463276 10 6 0 -2.487061 0.420417 -1.140182 11 6 0 -1.174792 2.060282 1.017153 12 1 0 0.885515 0.718849 2.060546 13 1 0 0.475950 -1.655761 2.545147 14 1 0 -0.661478 2.652314 1.760558 15 16 0 1.558942 0.101657 -0.268980 16 8 0 1.754387 1.491731 -0.649345 17 8 0 0.569444 -0.889552 -1.217486 18 1 0 -2.009886 2.578876 0.567641 19 1 0 -2.902702 -0.166758 -1.947038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511008 0.000000 3 C 2.501388 1.523993 0.000000 4 C 2.868302 2.495605 1.483723 0.000000 5 C 2.405760 2.637137 2.488622 1.507854 0.000000 6 C 1.342818 2.407120 2.865847 2.489755 1.489255 7 H 4.548732 3.508914 2.130174 2.806603 4.258117 8 H 1.079721 2.243983 3.367370 3.893768 3.438957 9 H 2.213120 1.107755 2.225081 3.484348 3.744433 10 C 3.646835 2.502259 1.333672 2.505026 3.764792 11 C 4.167209 3.769358 2.494610 1.336093 2.498254 12 H 3.361713 3.740652 3.462932 2.190514 1.103798 13 H 2.156554 3.444228 3.896251 3.359625 2.222903 14 H 4.815187 4.621788 3.491340 2.133129 2.776212 15 S 3.040989 2.691409 3.019659 2.647559 1.898023 16 O 4.326343 3.713864 3.541309 2.960454 2.682280 17 O 2.378693 1.452815 2.370177 2.899260 2.674686 18 H 4.863868 4.254129 2.786928 2.131417 3.500370 19 H 4.019437 2.769641 2.131083 3.498573 4.612788 6 7 8 9 10 6 C 0.000000 7 H 4.863300 0.000000 8 H 2.161629 5.284722 0.000000 9 H 3.373590 3.778981 2.496035 0.000000 10 C 4.161557 1.082170 4.337414 2.697190 0.000000 11 C 3.646788 2.802763 5.164111 4.678380 3.010863 12 H 2.183968 4.982916 4.320009 4.847746 4.659183 13 H 1.083605 5.810030 2.600298 4.337329 5.164455 14 H 4.027523 3.835151 5.820712 5.605822 4.090037 15 S 2.695761 4.778437 3.996256 3.586215 4.150993 16 O 3.896859 4.758456 5.338992 4.551239 4.402104 17 O 2.849605 4.220453 3.153464 2.022749 3.326292 18 H 4.547240 2.211971 5.804944 4.996157 2.793438 19 H 4.803269 1.804435 4.510499 2.508224 1.080995 11 12 13 14 15 11 C 0.000000 12 H 2.670763 0.000000 13 H 4.343811 2.457917 0.000000 14 H 1.080113 2.494286 4.524249 0.000000 15 S 3.600506 2.502223 3.490086 3.944000 0.000000 16 O 3.417683 2.948863 4.663249 3.604301 1.454367 17 O 4.091147 3.665016 3.840992 4.788394 1.691527 18 H 1.080917 3.751241 5.293587 1.801846 4.424147 19 H 4.090453 5.585304 5.814821 5.168803 4.774326 16 17 18 19 16 O 0.000000 17 O 2.719813 0.000000 18 H 4.102766 4.676495 0.000000 19 H 5.111073 3.620838 3.828739 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3344082 1.1489436 0.9670935 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8366677407 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-exo-IRC-pm6.chk" B after Tr= -0.000610 0.000035 0.000464 Rot= 1.000000 -0.000042 -0.000076 -0.000034 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.301041903266E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.64D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.24D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=3.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.83D-07 Max=1.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=5.75D-08 Max=4.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=8.44D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.54D-09 Max=2.23D-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 -0.000866369 0.001594874 -0.000531013 2 6 0.001216601 0.001098536 -0.001505677 3 6 0.000478098 0.000751411 -0.000989763 4 6 0.000602364 0.000787984 -0.000937596 5 6 0.000959538 0.000832379 -0.000813554 6 6 -0.000799276 0.001222335 -0.000271830 7 1 -0.000238272 -0.000187568 0.000182597 8 1 -0.000262980 0.000240647 0.000015112 9 1 0.000103842 0.000080826 -0.000119819 10 6 -0.001514654 -0.001051223 0.001156498 11 6 -0.000685180 -0.000665130 0.001927484 12 1 0.000024905 0.000089952 -0.000036039 13 1 -0.000239156 0.000153572 0.000011717 14 1 -0.000040536 -0.000115806 0.000192884 15 16 0.004171466 -0.003030651 0.005973089 16 8 -0.003966019 -0.002389282 -0.003107562 17 8 0.001332365 0.000827269 -0.001656737 18 1 -0.000124107 -0.000105441 0.000362174 19 1 -0.000152629 -0.000134683 0.000148033 ------------------------------------------------------------------- Cartesian Forces: Max 0.005973089 RMS 0.001482195 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 = 0.000000397 at pt 27 Maximum DWI gradient std dev = 0.008819508 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 = 0.30365 NET REACTION COORDINATE UP TO THIS POINT = 4.26463 # 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 -0.432902 -2.012425 0.618460 2 6 0 -0.709129 -1.275351 -0.672353 3 6 0 -1.454031 0.025878 -0.397396 4 6 0 -0.804788 0.825815 0.670389 5 6 0 0.417229 0.149403 1.241046 6 6 0 0.160072 -1.279367 1.574378 7 1 0 -3.005437 1.358994 -0.992082 8 1 0 -0.690133 -3.058589 0.690190 9 1 0 -1.154448 -1.900240 -1.471537 10 6 0 -2.495432 0.415192 -1.133888 11 6 0 -1.179022 2.057474 1.027379 12 1 0 0.885936 0.723296 2.059716 13 1 0 0.460957 -1.648896 2.547450 14 1 0 -0.666098 2.645280 1.774439 15 16 0 1.567037 0.095798 -0.258435 16 8 0 1.740235 1.482884 -0.662902 17 8 0 0.575941 -0.886843 -1.222461 18 1 0 -2.019148 2.575267 0.586664 19 1 0 -2.912854 -0.175095 -1.937589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511879 0.000000 3 C 2.495866 1.524361 0.000000 4 C 2.862971 2.495396 1.483772 0.000000 5 C 2.404961 2.638125 2.490255 1.508810 0.000000 6 C 1.342674 2.409009 2.863020 2.485948 1.489504 7 H 4.536325 3.509277 2.130190 2.809083 4.261996 8 H 1.079709 2.244286 3.358619 3.886146 3.438154 9 H 2.213889 1.107922 2.225637 3.484463 3.745573 10 C 3.635668 2.502365 1.333605 2.506452 3.767566 11 C 4.157883 3.770625 2.496597 1.335844 2.496879 12 H 3.361655 3.742061 3.463992 2.190728 1.104201 13 H 2.156883 3.446124 3.891551 3.354052 2.223170 14 H 4.804673 4.621686 3.492702 2.132748 2.772635 15 S 3.035343 2.689295 3.025071 2.649753 1.890337 16 O 4.310638 3.688812 3.520895 2.947295 2.674609 17 O 2.381950 1.450849 2.373727 2.902152 2.677286 18 H 4.854288 4.257761 2.790540 2.131259 3.499852 19 H 4.007410 2.769077 2.130903 3.499616 4.615027 6 7 8 9 10 6 C 0.000000 7 H 4.854700 0.000000 8 H 2.161080 5.263621 0.000000 9 H 3.375062 3.778708 2.496082 0.000000 10 C 4.154267 1.082116 4.318972 2.696937 0.000000 11 C 3.636879 2.811030 5.150418 4.680672 3.016803 12 H 2.184740 4.986017 4.319982 4.849315 4.661296 13 H 1.083491 5.795824 2.600319 4.338775 5.152955 14 H 4.015648 3.844564 5.806056 5.606834 4.096110 15 S 2.688835 4.800148 3.993101 3.586400 4.167984 16 O 3.890034 4.758688 5.325648 4.525330 4.393481 17 O 2.854703 4.233571 3.158742 2.020707 3.337135 18 H 4.536825 2.223629 5.789415 5.001405 2.802332 19 H 4.795436 1.804434 4.490017 2.507054 1.081026 11 12 13 14 15 11 C 0.000000 12 H 2.666421 0.000000 13 H 4.328664 2.458818 0.000000 14 H 1.080141 2.486808 4.506411 0.000000 15 S 3.611417 2.496292 3.484302 3.952129 0.000000 16 O 3.421880 2.952871 4.663792 3.616936 1.455198 17 O 4.100083 3.668968 3.847879 4.795827 1.696232 18 H 1.080810 3.746891 5.276283 1.801792 4.441023 19 H 4.096532 5.587160 5.802609 5.175092 4.791907 16 17 18 19 16 O 0.000000 17 O 2.698944 0.000000 18 H 4.109462 4.689736 0.000000 19 H 5.101467 3.631760 3.838627 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3386244 1.1463946 0.9685575 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9239514076 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-exo-IRC-pm6.chk" B after Tr= -0.000662 0.000002 0.000487 Rot= 1.000000 -0.000090 -0.000065 -0.000054 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.308141488886E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.60D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=6.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=3.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.74D-07 Max=1.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.82D-08 Max=4.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.05D-08 Max=8.24D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=1.96D-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 -0.000632709 0.001163620 -0.000610145 2 6 0.001017821 0.001030399 -0.001164532 3 6 0.000392923 0.000773071 -0.000804059 4 6 0.000313264 0.000693231 -0.000489175 5 6 0.000385147 0.000545320 -0.000255644 6 6 -0.000956990 0.000791994 -0.000117485 7 1 -0.000193654 -0.000164125 0.000174752 8 1 -0.000160620 0.000153065 -0.000043622 9 1 0.000098077 0.000094513 -0.000111724 10 6 -0.001226449 -0.000807044 0.001133928 11 6 -0.000737871 -0.000482166 0.001560201 12 1 -0.000005426 0.000047258 0.000000851 13 1 -0.000213076 0.000084339 0.000007396 14 1 -0.000090232 -0.000102785 0.000188080 15 16 0.003302766 -0.001980774 0.003853791 16 8 -0.002684334 -0.002109155 -0.002967938 17 8 0.001610056 0.000430731 -0.000726206 18 1 -0.000093016 -0.000058923 0.000231662 19 1 -0.000125678 -0.000102569 0.000139869 ------------------------------------------------------------------- Cartesian Forces: Max 0.003853791 RMS 0.001111081 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 = 0.000000221 at pt 26 Maximum DWI gradient std dev = 0.009968240 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 = 0.30416 NET REACTION COORDINATE UP TO THIS POINT = 4.56878 # 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 -0.437129 -2.005123 0.613937 2 6 0 -0.702303 -1.268234 -0.680094 3 6 0 -1.450446 0.030956 -0.402036 4 6 0 -0.802854 0.829771 0.667720 5 6 0 0.418925 0.152806 1.239885 6 6 0 0.152888 -1.274581 1.573515 7 1 0 -3.022745 1.348138 -0.977226 8 1 0 -0.702041 -3.049356 0.685668 9 1 0 -1.146294 -1.891965 -1.481135 10 6 0 -2.504118 0.410187 -1.126166 11 6 0 -1.184697 2.054986 1.037978 12 1 0 0.885113 0.726083 2.060647 13 1 0 0.443766 -1.643998 2.549575 14 1 0 -0.674762 2.638052 1.790780 15 16 0 1.574916 0.091020 -0.249372 16 8 0 1.728516 1.473343 -0.679080 17 8 0 0.584942 -0.885638 -1.224920 18 1 0 -2.027989 2.572383 0.603043 19 1 0 -2.923376 -0.182974 -1.926816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512560 0.000000 3 C 2.490909 1.524771 0.000000 4 C 2.858894 2.495664 1.483866 0.000000 5 C 2.404433 2.638717 2.491044 1.509437 0.000000 6 C 1.342610 2.410425 2.859704 2.482379 1.489805 7 H 4.523446 3.509720 2.130243 2.811132 4.264914 8 H 1.079697 2.244483 3.351347 3.880478 3.437668 9 H 2.214733 1.108077 2.225890 3.484734 3.746325 10 C 3.624103 2.502522 1.333569 2.507664 3.769433 11 C 4.150078 3.772037 2.498191 1.335682 2.496129 12 H 3.361664 3.742841 3.464512 2.190943 1.104368 13 H 2.157100 3.447526 3.886581 3.348876 2.223603 14 H 4.795884 4.622234 3.493862 2.132498 2.770574 15 S 3.031079 2.686786 3.029807 2.653413 1.886271 16 O 4.296700 3.664031 3.501861 2.938688 2.672316 17 O 2.383121 1.449212 2.379093 2.907007 2.679775 18 H 4.846082 4.260776 2.793311 2.131158 3.499615 19 H 3.994631 2.768622 2.130785 3.500555 4.616462 6 7 8 9 10 6 C 0.000000 7 H 4.844541 0.000000 8 H 2.160787 5.242979 0.000000 9 H 3.376377 3.777996 2.496387 0.000000 10 C 4.145649 1.082085 4.301007 2.696218 0.000000 11 C 3.627940 2.817640 5.139200 4.682501 3.021548 12 H 2.185431 4.988684 4.320135 4.850259 4.662881 13 H 1.083407 5.779956 2.600394 4.340092 5.140113 14 H 4.005109 3.852110 5.793843 5.607924 4.101036 15 S 2.685133 4.821680 3.990086 3.585310 4.184394 16 O 3.886884 4.762251 5.312715 4.498123 4.386955 17 O 2.858178 4.250472 3.160434 2.018790 3.351299 18 H 4.527380 2.232837 5.776582 5.005155 2.809261 19 H 4.786160 1.804411 4.469401 2.505455 1.081045 11 12 13 14 15 11 C 0.000000 12 H 2.663822 0.000000 13 H 4.315009 2.459903 0.000000 14 H 1.080144 2.482269 4.490303 0.000000 15 S 3.623520 2.493055 3.481937 3.963665 0.000000 16 O 3.431240 2.962403 4.668255 3.637650 1.455699 17 O 4.110912 3.671880 3.852512 4.806005 1.698706 18 H 1.080745 3.744275 5.260839 1.801737 4.456983 19 H 4.101398 5.588456 5.788809 5.180248 4.808692 16 17 18 19 16 O 0.000000 17 O 2.677778 0.000000 18 H 4.118623 4.703909 0.000000 19 H 5.093164 3.646188 3.846283 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3424984 1.1431769 0.9694322 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9732663279 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-exo-IRC-pm6.chk" B after Tr= -0.000716 -0.000019 0.000494 Rot= 1.000000 -0.000126 -0.000054 -0.000066 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.313618573270E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.71D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.28D-03 Max=6.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.70D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.60D-05 Max=4.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.66D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.68D-07 Max=1.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.74D-08 Max=5.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.02D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-09 Max=1.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000509195 0.000801777 -0.000583663 2 6 0.000805474 0.000844523 -0.000900796 3 6 0.000303515 0.000680040 -0.000608797 4 6 0.000147230 0.000582081 -0.000216532 5 6 0.000130888 0.000359874 -0.000074838 6 6 -0.000922521 0.000505376 -0.000113612 7 1 -0.000141859 -0.000144540 0.000162708 8 1 -0.000107807 0.000098272 -0.000060472 9 1 0.000081284 0.000090839 -0.000095862 10 6 -0.000903569 -0.000588985 0.001062969 11 6 -0.000713232 -0.000362933 0.001228322 12 1 -0.000012756 0.000020277 0.000013032 13 1 -0.000183935 0.000052334 -0.000004853 14 1 -0.000105387 -0.000086138 0.000153666 15 16 0.002370844 -0.001046976 0.002568594 16 8 -0.001618553 -0.001731006 -0.002606282 17 8 0.001551700 0.000034457 -0.000198303 18 1 -0.000078348 -0.000039600 0.000154601 19 1 -0.000093774 -0.000069672 0.000120117 ------------------------------------------------------------------- Cartesian Forces: Max 0.002606282 RMS 0.000826006 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 = 0.000000154 at pt 25 Maximum DWI gradient std dev = 0.012731708 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30448 NET REACTION COORDINATE UP TO THIS POINT = 4.87326 # 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 -0.441850 -1.998652 0.608628 2 6 0 -0.695457 -1.260971 -0.687913 3 6 0 -1.446498 0.036342 -0.406323 4 6 0 -0.801578 0.833891 0.666137 5 6 0 0.419515 0.155864 1.239369 6 6 0 0.144488 -1.270496 1.572236 7 1 0 -3.040168 1.337124 -0.959727 8 1 0 -0.713141 -3.041294 0.679223 9 1 0 -1.138016 -1.882431 -1.491685 10 6 0 -2.512657 0.405553 -1.117169 11 6 0 -1.191697 2.052550 1.048836 12 1 0 0.883657 0.727502 2.062512 13 1 0 0.425258 -1.640193 2.551067 14 1 0 -0.686284 2.630899 1.808264 15 16 0 1.582189 0.087668 -0.241330 16 8 0 1.719822 1.463621 -0.697088 17 8 0 0.595614 -0.886379 -1.225308 18 1 0 -2.037464 2.569341 0.618078 19 1 0 -2.933799 -0.189799 -1.915212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513112 0.000000 3 C 2.486090 1.525247 0.000000 4 C 2.855873 2.496630 1.483973 0.000000 5 C 2.404521 2.639128 2.490901 1.509763 0.000000 6 C 1.342588 2.411197 2.855478 2.478810 1.490283 7 H 4.509811 3.510222 2.130276 2.812110 4.266240 8 H 1.079669 2.244755 3.344857 3.876216 3.437803 9 H 2.215733 1.108206 2.225952 3.485369 3.746892 10 C 3.612038 2.502755 1.333534 2.508276 3.770046 11 C 4.143464 3.773855 2.499501 1.335583 2.495942 12 H 3.361944 3.743323 3.464459 2.191164 1.104429 13 H 2.157183 3.448304 3.880773 3.343528 2.224051 14 H 4.788697 4.623596 3.494860 2.132366 2.769880 15 S 3.028514 2.684388 3.033612 2.657572 1.883861 16 O 4.285447 3.641025 3.485291 2.934689 2.674116 17 O 2.382604 1.447748 2.385869 2.913595 2.681774 18 H 4.838660 4.263553 2.795482 2.131082 3.499660 19 H 3.981397 2.768365 2.130716 3.501095 4.616879 6 7 8 9 10 6 C 0.000000 7 H 4.832448 0.000000 8 H 2.160724 5.222237 0.000000 9 H 3.377410 3.777129 2.497264 0.000000 10 C 4.135512 1.082073 4.283228 2.695324 0.000000 11 C 3.619665 2.821880 5.129609 4.684145 3.024751 12 H 2.186033 4.990188 4.320542 4.850900 4.663580 13 H 1.083336 5.761881 2.600545 4.341238 5.125659 14 H 3.995845 3.856993 5.783531 5.609267 4.104383 15 S 2.683397 4.841841 3.988279 3.583880 4.199513 16 O 3.886761 4.768909 5.301680 4.471542 4.382905 17 O 2.859600 4.270060 3.159705 2.017064 3.367808 18 H 4.518371 2.239027 5.765136 5.007832 2.814049 19 H 4.775567 1.804373 4.448982 2.503840 1.081053 11 12 13 14 15 11 C 0.000000 12 H 2.662778 0.000000 13 H 4.302045 2.460650 0.000000 14 H 1.080120 2.480379 4.475434 0.000000 15 S 3.635895 2.490989 3.481591 3.976786 0.000000 16 O 3.445582 2.975977 4.675475 3.664516 1.455989 17 O 4.123532 3.673873 3.854642 4.818409 1.700092 18 H 1.080716 3.743222 5.246105 1.801670 4.472043 19 H 4.104708 5.588980 5.773608 5.183814 4.824211 16 17 18 19 16 O 0.000000 17 O 2.658075 0.000000 18 H 4.131522 4.719446 0.000000 19 H 5.086630 3.663051 3.851471 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3461532 1.1395490 0.9696908 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9904396643 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-exo-IRC-pm6.chk" B after Tr= -0.000763 -0.000033 0.000501 Rot= 1.000000 -0.000152 -0.000049 -0.000071 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.317764915718E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=4.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.60D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.65D-07 Max=1.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=5.65D-08 Max=5.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.79D-09 Max=7.69D-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 -0.000434165 0.000538235 -0.000479173 2 6 0.000588627 0.000620785 -0.000666594 3 6 0.000197999 0.000534225 -0.000448959 4 6 0.000048421 0.000460425 -0.000077321 5 6 0.000027032 0.000243600 -0.000032891 6 6 -0.000756999 0.000324839 -0.000136210 7 1 -0.000089046 -0.000123125 0.000138113 8 1 -0.000079413 0.000066501 -0.000053824 9 1 0.000063239 0.000076143 -0.000074475 10 6 -0.000608571 -0.000406280 0.000909916 11 6 -0.000626917 -0.000302740 0.000928492 12 1 -0.000013036 0.000006569 0.000013193 13 1 -0.000143093 0.000035899 -0.000016127 14 1 -0.000098069 -0.000071608 0.000112248 15 16 0.001615232 -0.000393233 0.001674962 16 8 -0.000842520 -0.001332093 -0.002067628 17 8 0.001283891 -0.000201905 0.000072431 18 1 -0.000065834 -0.000033501 0.000108271 19 1 -0.000066777 -0.000042734 0.000095575 ------------------------------------------------------------------- Cartesian Forces: Max 0.002067628 RMS 0.000596412 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 = 0.000000113 at pt 24 Maximum DWI gradient std dev = 0.017067333 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 = 0.30471 NET REACTION COORDINATE UP TO THIS POINT = 5.17797 # 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 -0.447406 -1.992729 0.603047 2 6 0 -0.688878 -1.253895 -0.695686 3 6 0 -1.442439 0.041728 -0.410367 4 6 0 -0.800848 0.837977 0.665203 5 6 0 0.419549 0.158824 1.238855 6 6 0 0.135567 -1.266772 1.570352 7 1 0 -3.057052 1.326292 -0.940358 8 1 0 -0.724774 -3.033813 0.672270 9 1 0 -1.129864 -1.872364 -1.502756 10 6 0 -2.520929 0.401317 -1.107335 11 6 0 -1.200019 2.049742 1.060072 12 1 0 0.881909 0.728150 2.064626 13 1 0 0.406598 -1.636846 2.551712 14 1 0 -0.699972 2.623492 1.826451 15 16 0 1.588955 0.085624 -0.234167 16 8 0 1.714244 1.454002 -0.716049 17 8 0 0.607192 -0.888864 -1.224023 18 1 0 -2.048297 2.565441 0.632979 19 1 0 -2.944182 -0.195512 -1.903149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513569 0.000000 3 C 2.481152 1.525746 0.000000 4 C 2.853364 2.498096 1.484083 0.000000 5 C 2.405212 2.639476 2.490109 1.509866 0.000000 6 C 1.342591 2.411390 2.850531 2.475104 1.490926 7 H 4.495358 3.510765 2.130251 2.811891 4.265994 8 H 1.079620 2.245150 3.338577 3.872544 3.438521 9 H 2.216899 1.108303 2.225930 3.486294 3.747377 10 C 3.599495 2.503116 1.333495 2.508234 3.769592 11 C 4.137254 3.775973 2.500616 1.335527 2.496104 12 H 3.362511 3.743688 3.464009 2.191374 1.104449 13 H 2.157144 3.448523 3.874334 3.337903 2.224453 14 H 4.782259 4.625519 3.495728 2.132307 2.770051 15 S 3.027746 2.682506 3.036828 2.661966 1.882196 16 O 4.276997 3.620514 3.471687 2.934797 2.678688 17 O 2.380941 1.446440 2.393539 2.921256 2.683027 18 H 4.831217 4.266227 2.797277 2.131031 3.499879 19 H 3.967984 2.768490 2.130707 3.501201 4.616539 6 7 8 9 10 6 C 0.000000 7 H 4.818761 0.000000 8 H 2.160826 5.201019 0.000000 9 H 3.378173 3.776472 2.498760 0.000000 10 C 4.124258 1.082075 4.265359 2.694633 0.000000 11 C 3.611571 2.823769 5.120428 4.685715 3.026510 12 H 2.186561 4.990302 4.321163 4.851404 4.663417 13 H 1.083272 5.742091 2.600734 4.342222 5.110103 14 H 3.987213 3.859247 5.773893 5.610806 4.106220 15 S 2.682835 4.860385 3.988214 3.582598 4.213459 16 O 3.888761 4.778273 5.293082 4.446635 4.381546 17 O 2.858983 4.291161 3.157668 2.015521 3.385753 18 H 4.509300 2.242425 5.753685 5.009889 2.817003 19 H 4.764206 1.804326 4.428827 2.502778 1.081050 11 12 13 14 15 11 C 0.000000 12 H 2.662735 0.000000 13 H 4.289189 2.460972 0.000000 14 H 1.080079 2.480200 4.461052 0.000000 15 S 3.648450 2.489418 3.482239 3.990753 0.000000 16 O 3.464454 2.991955 4.684180 3.696005 1.456148 17 O 4.137452 3.674972 3.854334 4.832258 1.700971 18 H 1.080707 3.743174 5.231373 1.801589 4.486762 19 H 4.106574 5.588860 5.757687 5.185863 4.838788 16 17 18 19 16 O 0.000000 17 O 2.640573 0.000000 18 H 4.148721 4.736275 0.000000 19 H 5.082424 3.681604 3.854532 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3497819 1.1355337 0.9693585 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9810122316 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-exo-IRC-pm6.chk" B after Tr= -0.000806 -0.000042 0.000514 Rot= 1.000000 -0.000170 -0.000049 -0.000074 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.320730808501E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.92D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=6.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=4.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.59D-06 Max=3.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.64D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.56D-08 Max=5.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.62D-09 Max=7.31D-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 -0.000347895 0.000351118 -0.000332135 2 6 0.000383563 0.000407819 -0.000440657 3 6 0.000080315 0.000382975 -0.000324334 4 6 -0.000012062 0.000344635 -0.000014558 5 6 -0.000001498 0.000163487 -0.000038052 6 6 -0.000526219 0.000212002 -0.000126908 7 1 -0.000041810 -0.000099539 0.000100863 8 1 -0.000058205 0.000047080 -0.000037523 9 1 0.000046001 0.000056149 -0.000049133 10 6 -0.000354791 -0.000260065 0.000680470 11 6 -0.000494366 -0.000276102 0.000652457 12 1 -0.000009704 0.000001865 0.000007069 13 1 -0.000096947 0.000026719 -0.000020961 14 1 -0.000079206 -0.000060149 0.000072100 15 16 0.001037462 -0.000029474 0.000974202 16 8 -0.000331658 -0.000950314 -0.001420040 17 8 0.000901078 -0.000262833 0.000172812 18 1 -0.000051035 -0.000031814 0.000075617 19 1 -0.000043024 -0.000023557 0.000068709 ------------------------------------------------------------------- Cartesian Forces: Max 0.001420040 RMS 0.000398555 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 = 0.000000082 at pt 24 Maximum DWI gradient std dev = 0.024237557 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 = 0.30487 NET REACTION COORDINATE UP TO THIS POINT = 5.48284 # 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 -0.453873 -1.986881 0.597759 2 6 0 -0.682803 -1.247090 -0.703162 3 6 0 -1.438556 0.047046 -0.414375 4 6 0 -0.800659 0.841913 0.664561 5 6 0 0.419491 0.162018 1.237833 6 6 0 0.126702 -1.262897 1.568009 7 1 0 -3.073082 1.315855 -0.920438 8 1 0 -0.737628 -3.026239 0.665985 9 1 0 -1.122008 -1.862341 -1.513743 10 6 0 -2.528911 0.397440 -1.097355 11 6 0 -1.210087 2.045974 1.072195 12 1 0 0.880295 0.728872 2.066180 13 1 0 0.388692 -1.633169 2.551678 14 1 0 -0.715988 2.615118 1.845768 15 16 0 1.595485 0.084454 -0.228007 16 8 0 1.711968 1.444540 -0.735119 17 8 0 0.618936 -0.892605 -1.221513 18 1 0 -2.061501 2.559832 0.649135 19 1 0 -2.954480 -0.200411 -1.891146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513966 0.000000 3 C 2.476060 1.526220 0.000000 4 C 2.850754 2.499698 1.484193 0.000000 5 C 2.406289 2.639716 2.489046 1.509855 0.000000 6 C 1.342612 2.411175 2.845317 2.471121 1.491685 7 H 4.480317 3.511314 2.130176 2.810827 4.264685 8 H 1.079553 2.245649 3.332200 3.868665 3.439610 9 H 2.218188 1.108367 2.225887 3.487301 3.747722 10 C 3.586667 2.503593 1.333458 2.507740 3.768501 11 C 4.130481 3.778120 2.501560 1.335500 2.496448 12 H 3.363270 3.743922 3.463395 2.191556 1.104456 13 H 2.157042 3.448353 3.867742 3.331936 2.224822 14 H 4.775419 4.627612 3.496476 2.132293 2.770667 15 S 3.028562 2.681302 3.039990 2.666820 1.880868 16 O 4.271075 3.602891 3.461455 2.938632 2.684753 17 O 2.378678 1.445293 2.401602 2.929348 2.683354 18 H 4.822832 4.268743 2.798787 2.131011 3.500200 19 H 3.954637 2.768999 2.130754 3.501003 4.615793 6 7 8 9 10 6 C 0.000000 7 H 4.804263 0.000000 8 H 2.161039 5.179272 0.000000 9 H 3.378729 3.776193 2.500724 0.000000 10 C 4.112562 1.082085 4.247309 2.694321 0.000000 11 C 3.602980 2.823900 5.110340 4.687192 3.027195 12 H 2.187058 4.989351 4.321930 4.851748 4.662669 13 H 1.083211 5.721557 2.600976 4.343085 5.094234 14 H 3.978225 3.859517 5.763442 5.612380 4.106916 15 S 2.682974 4.877636 3.989868 3.581606 4.226626 16 O 3.892002 4.790366 5.286915 4.424154 4.383228 17 O 2.856719 4.312649 3.155203 2.014118 3.404199 18 H 4.499536 2.243732 5.740829 5.011617 2.818624 19 H 4.752716 1.804273 4.408929 2.502478 1.081036 11 12 13 14 15 11 C 0.000000 12 H 2.663167 0.000000 13 H 4.275636 2.461020 0.000000 14 H 1.080034 2.480851 4.445961 0.000000 15 S 3.661875 2.487984 3.483278 4.005959 0.000000 16 O 3.488053 3.008510 4.693227 3.731782 1.456216 17 O 4.152309 3.675109 3.852066 4.847098 1.701572 18 H 1.080711 3.743607 5.215781 1.801498 4.502269 19 H 4.107376 5.588335 5.741801 5.186769 4.852768 16 17 18 19 16 O 0.000000 17 O 2.625557 0.000000 18 H 4.171223 4.754302 0.000000 19 H 5.081141 3.700924 3.856083 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3536042 1.1309399 0.9684794 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9476907213 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-exo-IRC-pm6.chk" B after Tr= -0.000853 -0.000050 0.000539 Rot= 1.000000 -0.000181 -0.000050 -0.000081 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.322593484062E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.02D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=4.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.62D-06 Max=3.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=1.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.63D-07 Max=1.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.47D-08 Max=5.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=7.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000218929 0.000206531 -0.000173750 2 6 0.000200289 0.000216288 -0.000223467 3 6 -0.000031369 0.000241519 -0.000214412 4 6 -0.000053647 0.000254723 0.000019896 5 6 0.000001029 0.000103587 -0.000046725 6 6 -0.000277713 0.000136385 -0.000079356 7 1 -0.000001980 -0.000073972 0.000055448 8 1 -0.000034586 0.000033147 -0.000019499 9 1 0.000028613 0.000033721 -0.000022297 10 6 -0.000128732 -0.000141399 0.000402409 11 6 -0.000323419 -0.000258430 0.000387532 12 1 -0.000004397 0.000002437 -0.000000504 13 1 -0.000051850 0.000021085 -0.000019628 14 1 -0.000054550 -0.000050636 0.000033110 15 16 0.000563400 0.000106388 0.000405790 16 8 -0.000028883 -0.000595206 -0.000740771 17 8 0.000467851 -0.000194508 0.000147672 18 1 -0.000031595 -0.000031196 0.000048255 19 1 -0.000019530 -0.000010465 0.000040295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000740771 RMS 0.000220530 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 = 0.000000060 at pt 46 Maximum DWI gradient std dev = 0.040067815 at pt 73 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 = 0.30477 NET REACTION COORDINATE UP TO THIS POINT = 5.78761 # 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 -0.460514 -1.980418 0.594004 2 6 0 -0.677835 -1.240818 -0.709439 3 6 0 -1.435323 0.052267 -0.418420 4 6 0 -0.801561 0.845568 0.664248 5 6 0 0.419861 0.166381 1.235582 6 6 0 0.119071 -1.257686 1.565821 7 1 0 -3.086782 1.306995 -0.903681 8 1 0 -0.750826 -3.017875 0.662414 9 1 0 -1.115430 -1.853621 -1.522795 10 6 0 -2.535718 0.394426 -1.089271 11 6 0 -1.224035 2.039892 1.087000 12 1 0 0.879737 0.731640 2.065553 13 1 0 0.373426 -1.627328 2.551649 14 1 0 -0.736651 2.604279 1.868224 15 16 0 1.601829 0.083251 -0.223655 16 8 0 1.714898 1.435020 -0.753138 17 8 0 0.629168 -0.896781 -1.218787 18 1 0 -2.080441 2.550231 0.669752 19 1 0 -2.963136 -0.204298 -1.881389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514332 0.000000 3 C 2.471248 1.526614 0.000000 4 C 2.847358 2.501066 1.484301 0.000000 5 C 2.407370 2.639745 2.488062 1.509831 0.000000 6 C 1.342642 2.410840 2.840656 2.466591 1.492480 7 H 4.466255 3.511709 2.130055 2.809546 4.263096 8 H 1.079481 2.246162 3.326036 3.863777 3.440715 9 H 2.219421 1.108406 2.225845 3.488164 3.747822 10 C 3.574880 2.504001 1.333410 2.507121 3.767279 11 C 4.121760 3.780024 2.502315 1.335520 2.496901 12 H 3.364073 3.743956 3.462827 2.191666 1.104471 13 H 2.156966 3.448077 3.861855 3.325371 2.225215 14 H 4.766480 4.629532 3.497091 2.132331 2.771480 15 S 3.029943 2.680674 3.043549 2.673160 1.879716 16 O 4.267602 3.589873 3.456579 2.947712 2.691017 17 O 2.376528 1.444318 2.409026 2.937446 2.682918 18 H 4.812140 4.271010 2.800021 2.131066 3.500631 19 H 3.942752 2.769556 2.130802 3.500699 4.614930 6 7 8 9 10 6 C 0.000000 7 H 4.790983 0.000000 8 H 2.161280 5.158861 0.000000 9 H 3.379153 3.776112 2.502711 0.000000 10 C 4.102058 1.082080 4.230607 2.694230 0.000000 11 C 3.592662 2.823079 5.097569 4.688525 3.027247 12 H 2.187639 4.988051 4.322777 4.851856 4.661755 13 H 1.083139 5.702859 2.601302 4.343845 5.080049 14 H 3.967175 3.858694 5.750026 5.613853 4.106929 15 S 2.683078 4.893164 3.992128 3.580884 4.238563 16 O 3.895497 4.805744 5.283168 4.406618 4.389027 17 O 2.853856 4.331767 3.153148 2.012855 3.420598 18 H 4.487875 2.243668 5.724661 5.013225 2.819385 19 H 4.742665 1.804219 4.391067 2.502573 1.081021 11 12 13 14 15 11 C 0.000000 12 H 2.663634 0.000000 13 H 4.259763 2.461173 0.000000 14 H 1.079994 2.481617 4.427848 0.000000 15 S 3.678555 2.486423 3.483873 4.024926 0.000000 16 O 3.519844 3.022789 4.700973 3.774757 1.456166 17 O 4.168340 3.674429 3.849064 4.863385 1.702005 18 H 1.080729 3.744088 5.197596 1.801397 4.521425 19 H 4.107577 5.587665 5.727956 5.186997 4.865149 16 17 18 19 16 O 0.000000 17 O 2.613989 0.000000 18 H 4.203916 4.773935 0.000000 19 H 5.083730 3.717959 3.856799 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3577446 1.1251206 0.9671278 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8812182072 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-exo-IRC-pm6.chk" B after Tr= -0.000899 -0.000046 0.000590 Rot= 1.000000 -0.000182 -0.000044 -0.000106 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323429637727E-01 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=4.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.62D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.63D-07 Max=1.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.49D-08 Max=5.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.35D-09 Max=6.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051136 0.000072681 -0.000033981 2 6 0.000048647 0.000049865 -0.000032335 3 6 -0.000090132 0.000108770 -0.000089217 4 6 -0.000095837 0.000228559 0.000067961 5 6 0.000001105 0.000053318 -0.000031012 6 6 -0.000048321 0.000064602 -0.000012308 7 1 0.000023549 -0.000039907 0.000009842 8 1 -0.000006500 0.000019025 -0.000004730 9 1 0.000009784 0.000010356 0.000000189 10 6 0.000052624 -0.000030339 0.000107784 11 6 -0.000102293 -0.000253002 0.000107679 12 1 0.000000470 0.000004393 -0.000004240 13 1 -0.000011911 0.000014201 -0.000013196 14 1 -0.000026026 -0.000043975 -0.000007783 15 16 0.000143710 0.000099782 0.000003053 16 8 0.000085863 -0.000264721 -0.000145442 17 8 0.000064376 -0.000058910 0.000045534 18 1 0.000000245 -0.000034544 0.000021603 19 1 0.000001780 -0.000000155 0.000010597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264721 RMS 0.000080299 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 = 0.000000067 at pt 15 Maximum DWI gradient std dev = 0.104582459 at pt 149 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 = 0.30109 NET REACTION COORDINATE UP TO THIS POINT = 6.08870 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001272 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 -0.446437 -2.054147 0.590835 2 6 0 -0.976103 -1.398839 -0.506001 3 6 0 -1.469130 -0.003130 -0.371700 4 6 0 -0.824048 0.802470 0.698899 5 6 0 0.209667 0.097420 1.488504 6 6 0 0.170090 -1.276477 1.605143 7 1 0 -2.867699 1.445724 -1.085822 8 1 0 -0.363990 -3.135815 0.613592 9 1 0 -1.260565 -1.942570 -1.408302 10 6 0 -2.453156 0.449880 -1.161169 11 6 0 -1.162421 2.071437 0.972893 12 1 0 0.767822 0.702729 2.203667 13 1 0 0.710558 -1.784278 2.404723 14 1 0 -0.693308 2.655820 1.750755 15 16 0 1.575501 0.125520 -0.427811 16 8 0 1.838978 1.512965 -0.615344 17 8 0 0.765338 -0.806298 -1.205736 18 1 0 -1.923131 2.617585 0.435336 19 1 0 -2.912221 -0.142050 -1.940023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383122 0.000000 3 C 2.485769 1.486310 0.000000 4 C 2.883493 2.514094 1.487046 0.000000 5 C 2.421884 2.760959 2.507754 1.479573 0.000000 6 C 1.419048 2.405340 2.866420 2.476208 1.379406 7 H 4.574143 3.464948 2.136619 2.788461 4.232642 8 H 1.085044 2.155286 3.464947 3.965983 3.398288 9 H 2.161436 1.091196 2.208953 3.487993 3.835965 10 C 3.656035 2.455340 1.340443 2.497633 3.773012 11 C 4.204646 3.776858 2.491150 1.341583 2.458704 12 H 3.417019 3.847098 3.483491 2.192789 1.090594 13 H 2.168331 3.386105 3.953740 3.457762 2.152008 14 H 4.856969 4.648998 3.489517 2.135040 2.725720 15 S 3.142742 2.973293 3.047865 2.735978 2.353414 16 O 4.404802 4.051573 3.647120 3.053481 3.014067 17 O 2.500639 1.968083 2.516653 2.956673 2.895583 18 H 4.902029 4.232569 2.779491 2.138245 3.465432 19 H 4.017643 2.717442 2.135755 3.495211 4.643095 6 7 8 9 10 6 C 0.000000 7 H 4.886699 0.000000 8 H 2.173834 5.490635 0.000000 9 H 3.401662 3.763962 2.513113 0.000000 10 C 4.184998 1.081309 4.513491 2.684617 0.000000 11 C 3.658394 2.745505 5.280347 4.668188 2.974839 12 H 2.152387 4.958809 4.306246 4.915108 4.664842 13 H 1.090550 5.951533 2.487862 4.295294 5.264612 14 H 4.028599 3.773390 5.911398 5.607728 4.054940 15 S 2.841422 4.681660 3.934775 3.644397 4.107688 16 O 3.936589 4.730611 5.289094 4.709211 4.455389 17 O 2.911430 4.276090 3.164173 2.331616 3.455238 18 H 4.573153 2.139950 5.963582 4.963165 2.743848 19 H 4.832780 1.803515 4.687971 2.500514 1.080618 11 12 13 14 15 11 C 0.000000 12 H 2.667209 0.000000 13 H 4.519373 2.495778 0.000000 14 H 1.080111 2.480845 4.702445 0.000000 15 S 3.639339 2.812507 3.524019 4.036838 0.000000 16 O 3.441335 3.122609 4.611502 3.649249 1.424637 17 O 4.091948 3.728431 3.740971 4.780663 1.459388 18 H 1.079780 3.746317 5.494652 1.801181 4.381305 19 H 4.055417 5.605938 5.890524 5.135513 4.743209 16 17 18 19 16 O 0.000000 17 O 2.623022 0.000000 18 H 4.059258 4.652306 0.000000 19 H 5.202667 3.808523 3.773091 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2932769 1.0958147 0.9332720 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.2203916747 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-exo-IRC-pm6.chk" B after Tr= 0.010013 -0.000686 -0.005721 Rot= 1.000000 0.000137 0.000191 -0.000394 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.917847184024E-02 A.U. after 19 cycles NFock= 18 Conv=0.48D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.22D-04 Max=4.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.73D-05 Max=9.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.15D-05 Max=2.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.15D-06 Max=9.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.36D-06 Max=2.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.96D-07 Max=6.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.53D-07 Max=1.56D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.41D-08 Max=2.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000375763 -0.000367957 0.000055731 2 6 -0.004049253 -0.001296264 0.001787405 3 6 -0.000413365 -0.000427543 0.000243200 4 6 -0.000172176 -0.000196862 0.000183001 5 6 -0.002219957 0.000001239 0.002514891 6 6 0.000112644 -0.000030899 0.000344027 7 1 0.000115011 0.000047008 -0.000088935 8 1 0.000169023 0.000072369 -0.000052622 9 1 -0.000388589 -0.000118614 0.000157612 10 6 0.000223678 0.000195930 -0.000048528 11 6 0.000125525 -0.000059810 -0.000195219 12 1 -0.000144185 -0.000002762 0.000142152 13 1 0.000108060 -0.000002021 -0.000157965 14 1 -0.000015519 -0.000009947 0.000004751 15 16 0.002298278 0.000996324 -0.002719831 16 8 0.000592117 0.000221377 0.000122870 17 8 0.004008792 0.000958080 -0.002266107 18 1 0.000056674 0.000014273 -0.000063707 19 1 -0.000030995 0.000006080 0.000037274 ------------------------------------------------------------------- Cartesian Forces: Max 0.004049253 RMS 0.001109348 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 = 0.000008279 at pt 15 Maximum DWI gradient std dev = 0.042843398 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 0.30509 # 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 -0.449783 -2.055585 0.588748 2 6 0 -0.999645 -1.407917 -0.493408 3 6 0 -1.471349 -0.005407 -0.369779 4 6 0 -0.825529 0.801140 0.699902 5 6 0 0.196375 0.095168 1.503579 6 6 0 0.171108 -1.274172 1.607696 7 1 0 -2.860000 1.450054 -1.091925 8 1 0 -0.351481 -3.136320 0.610403 9 1 0 -1.282647 -1.948584 -1.397581 10 6 0 -2.452088 0.451316 -1.161778 11 6 0 -1.161774 2.071351 0.971602 12 1 0 0.758788 0.703070 2.213275 13 1 0 0.721010 -1.787112 2.397363 14 1 0 -0.694222 2.655483 1.750689 15 16 0 1.580202 0.127050 -0.434418 16 8 0 1.841733 1.514275 -0.614816 17 8 0 0.784033 -0.800929 -1.214979 18 1 0 -1.919273 2.618824 0.430567 19 1 0 -2.914372 -0.141350 -1.938166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375821 0.000000 3 C 2.483063 1.484865 0.000000 4 C 2.883473 2.516791 1.487219 0.000000 5 C 2.424907 2.770864 2.510157 1.479384 0.000000 6 C 1.426313 2.408982 2.866677 2.474731 1.373525 7 H 4.574201 3.462245 2.137338 2.787617 4.232468 8 H 1.085413 2.150789 3.466623 3.966903 3.397120 9 H 2.156528 1.090843 2.206337 3.488463 3.844627 10 C 3.654876 2.452153 1.340786 2.496783 3.774298 11 C 4.205367 3.778604 2.491599 1.341760 2.456190 12 H 3.421975 3.856746 3.485344 2.193166 1.090652 13 H 2.171157 3.385410 3.954490 3.460087 2.148737 14 H 4.858397 4.651933 3.490078 2.135412 2.722028 15 S 3.151444 3.002535 3.055109 2.743833 2.381560 16 O 4.409479 4.077668 3.653216 3.057994 3.034578 17 O 2.519900 2.017574 2.536527 2.970536 2.922138 18 H 4.902502 4.232504 2.779888 2.138409 3.463547 19 H 4.015444 2.712508 2.135564 3.494418 4.645244 6 7 8 9 10 6 C 0.000000 7 H 4.888454 0.000000 8 H 2.176072 5.497764 0.000000 9 H 3.405867 3.759282 2.511929 0.000000 10 C 4.186700 1.081087 4.519326 2.680058 0.000000 11 C 3.657009 2.743743 5.282696 4.667710 2.973338 12 H 2.149785 4.957617 4.306137 4.923110 4.665200 13 H 1.090447 5.956342 2.482705 4.294452 5.267504 14 H 4.026342 3.771487 5.912927 5.608501 4.053506 15 S 2.849420 4.679536 3.933527 3.664949 4.110179 16 O 3.937763 4.726315 5.285772 4.729256 4.457124 17 O 2.926966 4.284979 3.174187 2.370997 3.470364 18 H 4.572827 2.137516 5.967579 4.960709 2.741815 19 H 4.834937 1.803232 4.693981 2.494164 1.080619 11 12 13 14 15 11 C 0.000000 12 H 2.665053 0.000000 13 H 4.523871 2.497263 0.000000 14 H 1.080181 2.477326 4.707199 0.000000 15 S 3.643574 2.831395 3.524374 4.042360 0.000000 16 O 3.442108 3.135111 4.607429 3.650895 1.423142 17 O 4.100889 3.743738 3.745070 4.788236 1.450622 18 H 1.079931 3.744353 5.500151 1.801337 4.382176 19 H 4.053936 5.607104 5.892483 5.134101 4.747051 16 17 18 19 16 O 0.000000 17 O 2.615166 0.000000 18 H 4.056849 4.659442 0.000000 19 H 5.207003 3.825735 3.770899 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2902351 1.0893518 0.9296195 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8256044260 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-exo-IRC-pm6.chk" B after Tr= 0.000004 -0.000034 0.000000 Rot= 1.000000 0.000010 -0.000028 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.828065031322E-02 A.U. after 15 cycles NFock= 14 Conv=0.75D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.95D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.20D-05 Max=9.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.98D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.59D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.07D-07 Max=5.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.34D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.38D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.08D-09 Max=4.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000623587 -0.000482158 -0.000065884 2 6 -0.006249689 -0.002115262 0.003072471 3 6 -0.000783234 -0.000662189 0.000563998 4 6 -0.000453926 -0.000384823 0.000371110 5 6 -0.003543925 -0.000274958 0.003934681 6 6 0.000167905 0.000109801 0.000584845 7 1 0.000196098 0.000087351 -0.000151187 8 1 0.000262214 0.000048165 -0.000075092 9 1 -0.000584306 -0.000175618 0.000250773 10 6 0.000337085 0.000401471 -0.000156843 11 6 0.000187228 -0.000035059 -0.000379599 12 1 -0.000244121 0.000004561 0.000249640 13 1 0.000193951 -0.000033268 -0.000195193 14 1 -0.000022754 -0.000009829 -0.000002929 15 16 0.003627686 0.001429693 -0.004566573 16 8 0.001034601 0.000502167 0.000227057 17 8 0.006449103 0.001540937 -0.003597267 18 1 0.000101278 0.000028430 -0.000113505 19 1 -0.000051608 0.000020588 0.000049497 ------------------------------------------------------------------- Cartesian Forces: Max 0.006449103 RMS 0.001775005 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 = 0.000005561 at pt 14 Maximum DWI gradient std dev = 0.025682869 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 0.61017 # 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 -0.452660 -2.057141 0.587425 2 6 0 -1.022652 -1.416386 -0.481000 3 6 0 -1.474398 -0.007856 -0.367273 4 6 0 -0.827651 0.799556 0.701444 5 6 0 0.182934 0.093054 1.518367 6 6 0 0.171971 -1.272643 1.610201 7 1 0 -2.851264 1.455021 -1.098865 8 1 0 -0.339971 -3.136870 0.607410 9 1 0 -1.307469 -1.955442 -1.385306 10 6 0 -2.450932 0.453016 -1.162568 11 6 0 -1.161096 2.071354 0.970043 12 1 0 0.747678 0.703069 2.224482 13 1 0 0.730682 -1.789734 2.390783 14 1 0 -0.695093 2.655277 1.750302 15 16 0 1.585293 0.128875 -0.441097 16 8 0 1.844810 1.516004 -0.614140 17 8 0 0.802431 -0.796434 -1.225042 18 1 0 -1.914730 2.620403 0.424975 19 1 0 -2.916681 -0.140269 -1.936411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370032 0.000000 3 C 2.480921 1.483565 0.000000 4 C 2.883459 2.519245 1.487398 0.000000 5 C 2.427751 2.780164 2.512483 1.479117 0.000000 6 C 1.432367 2.412655 2.867163 2.473679 1.368825 7 H 4.575167 3.459849 2.137988 2.786711 4.232164 8 H 1.085777 2.147267 3.468092 3.967634 3.396422 9 H 2.152373 1.090630 2.203940 3.489236 3.853434 10 C 3.654648 2.449323 1.341087 2.495931 3.775478 11 C 4.206276 3.780082 2.491924 1.341940 2.453721 12 H 3.426299 3.865978 3.487152 2.193311 1.090712 13 H 2.173455 3.385366 3.955293 3.462179 2.146166 14 H 4.859829 4.654507 3.490518 2.135737 2.718402 15 S 3.160661 3.031633 3.063634 2.752728 2.409853 16 O 4.414691 4.103532 3.660633 3.063675 3.055193 17 O 2.539621 2.066124 2.557650 2.985917 2.949789 18 H 4.903412 4.232287 2.780160 2.138611 3.461674 19 H 4.014418 2.708144 2.135394 3.493651 4.647316 6 7 8 9 10 6 C 0.000000 7 H 4.890719 0.000000 8 H 2.177847 5.504855 0.000000 9 H 3.409989 3.754545 2.510526 0.000000 10 C 4.188767 1.080896 4.525070 2.675405 0.000000 11 C 3.656390 2.741699 5.285012 4.667353 2.971653 12 H 2.147607 4.956051 4.306162 4.931722 4.665376 13 H 1.090343 5.961242 2.478204 4.294225 5.270569 14 H 4.024920 3.769276 5.914497 5.609436 4.051880 15 S 2.858243 4.677003 3.933331 3.688357 4.112992 16 O 3.939878 4.721417 5.283435 4.752105 4.459161 17 O 2.943273 4.293536 3.184431 2.412605 3.485599 18 H 4.573279 2.134783 5.971543 4.958250 2.739593 19 H 4.837407 1.802973 4.700008 2.487597 1.080621 11 12 13 14 15 11 C 0.000000 12 H 2.662562 0.000000 13 H 4.528281 2.498402 0.000000 14 H 1.080245 2.473367 4.711811 0.000000 15 S 3.647903 2.852474 3.525757 4.047851 0.000000 16 O 3.442894 3.149974 4.604210 3.652346 1.421767 17 O 4.110723 3.761744 3.750464 4.796827 1.443481 18 H 1.080054 3.742032 5.505625 1.801450 4.382688 19 H 4.052262 5.608188 5.894794 5.132483 4.751440 16 17 18 19 16 O 0.000000 17 O 2.609046 0.000000 18 H 4.053837 4.666936 0.000000 19 H 5.211856 3.842967 3.768469 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2868996 1.0825911 0.9256795 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.4037539219 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-exo-IRC-pm6.chk" B after Tr= -0.000048 -0.000032 0.000023 Rot= 1.000000 0.000018 -0.000020 0.000019 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.707958050339E-02 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.43D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.71D-05 Max=9.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.82D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.06D-06 Max=8.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=4.68D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.16D-07 Max=1.01D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.28D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=3.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000682105 -0.000561115 0.000030547 2 6 -0.007170099 -0.002407003 0.003709115 3 6 -0.001185843 -0.000826261 0.000878224 4 6 -0.000785041 -0.000548847 0.000631500 5 6 -0.004265072 -0.000441886 0.004576424 6 6 0.000178206 0.000042947 0.000678572 7 1 0.000261434 0.000120929 -0.000199600 8 1 0.000275152 0.000037001 -0.000077829 9 1 -0.000750603 -0.000220874 0.000349258 10 6 0.000419267 0.000577373 -0.000255899 11 6 0.000222758 0.000000083 -0.000550426 12 1 -0.000343930 -0.000004896 0.000337053 13 1 0.000219893 -0.000042634 -0.000193228 14 1 -0.000025150 -0.000006346 -0.000015241 15 16 0.004618065 0.001851848 -0.005562769 16 8 0.001370259 0.000813898 0.000331270 17 8 0.007565382 0.001535121 -0.004558944 18 1 0.000141166 0.000042797 -0.000159169 19 1 -0.000063739 0.000037867 0.000051141 ------------------------------------------------------------------- Cartesian Forces: Max 0.007565382 RMS 0.002122194 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 = 0.000003924 at pt 33 Maximum DWI gradient std dev = 0.014427288 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 0.91529 # 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 -0.455161 -2.058797 0.586867 2 6 0 -1.044835 -1.424218 -0.468735 3 6 0 -1.478333 -0.010478 -0.364122 4 6 0 -0.830558 0.797678 0.703644 5 6 0 0.169360 0.090940 1.532757 6 6 0 0.172708 -1.271840 1.612601 7 1 0 -2.841448 1.460623 -1.106572 8 1 0 -0.329964 -3.137505 0.604848 9 1 0 -1.335059 -1.963152 -1.371259 10 6 0 -2.449659 0.455004 -1.163555 11 6 0 -1.160395 2.071463 0.968166 12 1 0 0.734380 0.702604 2.237289 13 1 0 0.739497 -1.792105 2.385069 14 1 0 -0.695866 2.655285 1.749454 15 16 0 1.590800 0.130976 -0.447899 16 8 0 1.848219 1.518198 -0.613295 17 8 0 0.820452 -0.792794 -1.235847 18 1 0 -1.909426 2.622331 0.418415 19 1 0 -2.919004 -0.138667 -1.934928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365541 0.000000 3 C 2.479289 1.482405 0.000000 4 C 2.883403 2.521350 1.487565 0.000000 5 C 2.430248 2.788538 2.514622 1.478764 0.000000 6 C 1.437237 2.416110 2.867822 2.472984 1.365122 7 H 4.576945 3.457884 2.138564 2.785688 4.231673 8 H 1.086098 2.144522 3.469287 3.968126 3.396057 9 H 2.148867 1.090518 2.201769 3.490261 3.862108 10 C 3.655297 2.446994 1.341358 2.495064 3.776493 11 C 4.207351 3.781247 2.492099 1.342123 2.451425 12 H 3.429904 3.874474 3.488828 2.193203 1.090755 13 H 2.175284 3.385761 3.956136 3.463991 2.144143 14 H 4.861288 4.656661 3.490809 2.136017 2.715040 15 S 3.170458 3.060333 3.073532 2.762882 2.438256 16 O 4.420502 4.128979 3.669452 3.070720 3.075901 17 O 2.559734 2.113398 2.579987 3.002842 2.978267 18 H 4.904714 4.231915 2.780268 2.138848 3.459920 19 H 4.014582 2.704601 2.135274 3.492908 4.649252 6 7 8 9 10 6 C 0.000000 7 H 4.893403 0.000000 8 H 2.179209 5.511742 0.000000 9 H 3.413897 3.749867 2.508849 0.000000 10 C 4.191162 1.080748 4.530616 2.670759 0.000000 11 C 3.656520 2.739270 5.287246 4.667069 2.969743 12 H 2.145727 4.954044 4.306290 4.940694 4.665314 13 H 1.090244 5.966151 2.474477 4.294536 5.273798 14 H 4.024359 3.766646 5.916116 5.610470 4.050018 15 S 2.867846 4.674038 3.934537 3.714649 4.116123 16 O 3.942875 4.715889 5.282416 4.777820 4.461493 17 O 2.960188 4.301641 3.195197 2.456482 3.500836 18 H 4.574487 2.131622 5.975380 4.955752 2.737112 19 H 4.840219 1.802753 4.706019 2.480997 1.080623 11 12 13 14 15 11 C 0.000000 12 H 2.659816 0.000000 13 H 4.532589 2.499088 0.000000 14 H 1.080299 2.469120 4.716307 0.000000 15 S 3.652370 2.875839 3.528267 4.053312 0.000000 16 O 3.443672 3.167279 4.601907 3.653480 1.420564 17 O 4.121335 3.782367 3.757154 4.806297 1.437932 18 H 1.080152 3.739434 5.511058 1.801521 4.382799 19 H 4.050350 5.609131 5.897529 5.130612 4.756289 16 17 18 19 16 O 0.000000 17 O 2.604718 0.000000 18 H 4.050115 4.674601 0.000000 19 H 5.217118 3.860068 3.765711 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2833123 1.0755704 0.9214623 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.9579429653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-exo-IRC-pm6.chk" B after Tr= -0.000105 -0.000029 0.000048 Rot= 1.000000 0.000029 -0.000011 0.000033 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.573781767270E-02 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=3.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.31D-05 Max=8.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-07 Max=3.95D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.04D-07 Max=8.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.17D-08 Max=1.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.65D-09 Max=3.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000659240 -0.000593515 0.000164763 2 6 -0.007280638 -0.002404431 0.003958559 3 6 -0.001539165 -0.000915275 0.001146915 4 6 -0.001107026 -0.000672773 0.000884776 5 6 -0.004549425 -0.000572271 0.004709421 6 6 0.000163996 -0.000072463 0.000700564 7 1 0.000305734 0.000139812 -0.000229079 8 1 0.000250405 0.000023580 -0.000069595 9 1 -0.000847494 -0.000243523 0.000425761 10 6 0.000479008 0.000709337 -0.000340511 11 6 0.000241058 0.000038503 -0.000691703 12 1 -0.000418355 -0.000018659 0.000395090 13 1 0.000215728 -0.000043742 -0.000171848 14 1 -0.000022000 0.000001101 -0.000031505 15 16 0.005174087 0.002123409 -0.006062548 16 8 0.001595486 0.001058504 0.000425985 17 8 0.007891877 0.001333724 -0.005064249 18 1 0.000170592 0.000052351 -0.000193507 19 1 -0.000064630 0.000056332 0.000042710 ------------------------------------------------------------------- Cartesian Forces: Max 0.007891877 RMS 0.002258086 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 = 0.000002585 at pt 45 Maximum DWI gradient std dev = 0.009830932 at pt 47 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 = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 1.22042 # 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 -0.457367 -2.060525 0.586939 2 6 0 -1.066089 -1.431452 -0.456562 3 6 0 -1.483118 -0.013241 -0.360338 4 6 0 -0.834269 0.795523 0.706503 5 6 0 0.155730 0.088726 1.546681 6 6 0 0.173327 -1.271633 1.614903 7 1 0 -2.830729 1.466699 -1.114857 8 1 0 -0.321427 -3.138252 0.602726 9 1 0 -1.364695 -1.971454 -1.355660 10 6 0 -2.448255 0.457246 -1.164739 11 6 0 -1.159667 2.071679 0.965978 12 1 0 0.719231 0.701665 2.251377 13 1 0 0.747495 -1.794253 2.380168 14 1 0 -0.696429 2.655589 1.748028 15 16 0 1.596623 0.133299 -0.454873 16 8 0 1.851937 1.520773 -0.612269 17 8 0 0.838130 -0.789849 -1.247160 18 1 0 -1.903470 2.624519 0.410979 19 1 0 -2.921131 -0.136502 -1.933889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362047 0.000000 3 C 2.478078 1.481382 0.000000 4 C 2.883290 2.523069 1.487701 0.000000 5 C 2.432338 2.795848 2.516534 1.478364 0.000000 6 C 1.441122 2.419227 2.868612 2.472564 1.362182 7 H 4.579330 3.456383 2.139060 2.784543 4.231020 8 H 1.086381 2.142376 3.470260 3.968420 3.395896 9 H 2.145896 1.090479 2.199838 3.491422 3.870351 10 C 3.656663 2.445215 1.341607 2.494179 3.777347 11 C 4.208563 3.782103 2.492113 1.342305 2.449405 12 H 3.432845 3.882073 3.490341 2.192899 1.090790 13 H 2.176755 3.386407 3.957020 3.465555 2.142544 14 H 4.862818 4.658408 3.490951 2.136262 2.712103 15 S 3.180740 3.088444 3.084674 2.774269 2.466653 16 O 4.426813 4.153884 3.679573 3.079099 3.096602 17 O 2.580087 2.159340 2.603414 3.021113 3.007176 18 H 4.906303 4.231399 2.780181 2.139101 3.458377 19 H 4.015791 2.701957 2.135214 3.492182 4.651040 6 7 8 9 10 6 C 0.000000 7 H 4.896366 0.000000 8 H 2.180263 5.518356 0.000000 9 H 3.417528 3.745416 2.507010 0.000000 10 C 4.193820 1.080634 4.535960 2.666296 0.000000 11 C 3.657281 2.736480 5.289421 4.666793 2.967627 12 H 2.144065 4.951668 4.306504 4.949648 4.665035 13 H 1.090152 5.970988 2.471483 4.295248 5.277162 14 H 4.024583 3.763615 5.917848 5.611504 4.047940 15 S 2.878120 4.670650 3.937064 3.743101 4.119452 16 O 3.946588 4.709870 5.282635 4.805725 4.464075 17 O 2.977496 4.309296 3.206500 2.502079 3.516015 18 H 4.576300 2.128034 5.979060 4.953207 2.734365 19 H 4.843358 1.802565 4.712046 2.474650 1.080620 11 12 13 14 15 11 C 0.000000 12 H 2.656961 0.000000 13 H 4.536808 2.499398 0.000000 14 H 1.080343 2.464807 4.720764 0.000000 15 S 3.656947 2.901145 3.531845 4.058670 0.000000 16 O 3.444433 3.186601 4.600420 3.654173 1.419522 17 O 4.132494 3.805064 3.764910 4.816333 1.433608 18 H 1.080232 3.736709 5.516418 1.801558 4.382525 19 H 4.048216 5.609921 5.900682 5.128507 4.761342 16 17 18 19 16 O 0.000000 17 O 2.601896 0.000000 18 H 4.045785 4.682275 0.000000 19 H 5.222588 3.876919 3.762616 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2795660 1.0683699 0.9170230 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4958058637 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-exo-IRC-pm6.chk" B after Tr= -0.000150 -0.000025 0.000067 Rot= 1.000000 0.000038 -0.000002 0.000045 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.435826455242E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=3.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.98D-05 Max=8.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.50D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=7.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=9.92D-08 Max=8.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.42D-09 Max=3.46D-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 -0.000610011 -0.000595962 0.000288151 2 6 -0.006956027 -0.002256257 0.003973990 3 6 -0.001811092 -0.000947415 0.001350238 4 6 -0.001380033 -0.000752974 0.001099095 5 6 -0.004555437 -0.000670137 0.004553428 6 6 0.000135528 -0.000183774 0.000683333 7 1 0.000329582 0.000145888 -0.000241278 8 1 0.000211396 0.000011965 -0.000057328 9 1 -0.000881807 -0.000246077 0.000477080 10 6 0.000523804 0.000789531 -0.000404401 11 6 0.000250071 0.000071705 -0.000795001 12 1 -0.000463571 -0.000033315 0.000423132 13 1 0.000197654 -0.000040860 -0.000145066 14 1 -0.000014141 0.000010614 -0.000049403 15 16 0.005391314 0.002265093 -0.006252318 16 8 0.001727597 0.001211714 0.000505289 17 8 0.007772425 0.001091261 -0.005221176 18 1 0.000188522 0.000056275 -0.000214950 19 1 -0.000055774 0.000072727 0.000027184 ------------------------------------------------------------------- Cartesian Forces: Max 0.007772425 RMS 0.002266032 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= -0.0004330983 Current lowest Hessian eigenvalue = 0.0000522318 Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001597 at pt 45 Maximum DWI gradient std dev = 0.007495055 at pt 47 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 = 0.30515 NET REACTION COORDINATE UP TO THIS POINT = 1.52558 # 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 -0.459370 -2.062305 0.587524 2 6 0 -1.086418 -1.438149 -0.444444 3 6 0 -1.488685 -0.016112 -0.355964 4 6 0 -0.838758 0.793126 0.709994 5 6 0 0.142109 0.086359 1.560115 6 6 0 0.173825 -1.271898 1.617124 7 1 0 -2.819320 1.473063 -1.123517 8 1 0 -0.314227 -3.139113 0.601010 9 1 0 -1.395622 -1.980085 -1.338792 10 6 0 -2.446708 0.459684 -1.166110 11 6 0 -1.158902 2.071992 0.963507 12 1 0 0.702644 0.700269 2.266376 13 1 0 0.754768 -1.796210 2.375971 14 1 0 -0.696670 2.656238 1.745948 15 16 0 1.602678 0.135799 -0.462046 16 8 0 1.855937 1.523640 -0.611062 17 8 0 0.855515 -0.787441 -1.258796 18 1 0 -1.896997 2.626867 0.402817 19 1 0 -2.922859 -0.133788 -1.933437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359307 0.000000 3 C 2.477208 1.480485 0.000000 4 C 2.883127 2.524411 1.487796 0.000000 5 C 2.434023 2.802081 2.518203 1.477946 0.000000 6 C 1.444215 2.421964 2.869496 2.472354 1.359823 7 H 4.582122 3.455321 2.139479 2.783289 4.230235 8 H 1.086630 2.140684 3.471064 3.968566 3.395850 9 H 2.143367 1.090487 2.198136 3.492610 3.877947 10 C 3.658575 2.443965 1.341838 2.493282 3.778048 11 C 4.209884 3.782681 2.491975 1.342483 2.447715 12 H 3.435205 3.888717 3.491674 2.192457 1.090820 13 H 2.177954 3.387169 3.957941 3.466910 2.141270 14 H 4.864453 4.659799 3.490956 2.136486 2.709679 15 S 3.191441 3.115904 3.096910 2.786819 2.494963 16 O 4.433537 4.178206 3.690854 3.088724 3.117209 17 O 2.600596 2.204018 2.627799 3.040540 3.036237 18 H 4.908077 4.230750 2.779893 2.139354 3.457090 19 H 4.017860 2.700181 2.135211 3.491471 4.652676 6 7 8 9 10 6 C 0.000000 7 H 4.899473 0.000000 8 H 2.181095 5.524640 0.000000 9 H 3.420838 3.741322 2.505113 0.000000 10 C 4.196661 1.080551 4.541094 2.662156 0.000000 11 C 3.658548 2.733381 5.291550 4.666471 2.965342 12 H 2.142573 4.949021 4.306777 4.958251 4.664575 13 H 1.090067 5.975672 2.469135 4.296214 5.280610 14 H 4.025494 3.760235 5.919733 5.612454 4.045684 15 S 2.888974 4.666892 3.940769 3.772989 4.122879 16 O 3.950865 4.703529 5.283937 4.835112 4.466859 17 O 2.995048 4.316549 3.218313 2.548807 3.531089 18 H 4.578560 2.124061 5.982555 4.950615 2.731372 19 H 4.846775 1.802404 4.718089 2.468779 1.080610 11 12 13 14 15 11 C 0.000000 12 H 2.654138 0.000000 13 H 4.540944 2.499426 0.000000 14 H 1.080377 2.460638 4.725239 0.000000 15 S 3.661607 2.927963 3.536375 4.063846 0.000000 16 O 3.445172 3.207440 4.599602 3.654322 1.418608 17 O 4.144016 3.829293 3.773499 4.826664 1.430187 18 H 1.080298 3.734002 5.521666 1.801568 4.381910 19 H 4.045898 5.610557 5.904201 5.126210 4.766356 16 17 18 19 16 O 0.000000 17 O 2.600288 0.000000 18 H 4.040987 4.689860 0.000000 19 H 5.228062 3.893394 3.759214 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2757397 1.0610511 0.9124097 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0236353815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-exo-IRC-pm6.chk" B after Tr= -0.000180 -0.000020 0.000079 Rot= 1.000000 0.000046 0.000006 0.000055 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.300149070551E-02 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.71D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.21D-06 Max=7.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.09D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=9.50D-08 Max=8.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.98D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.21D-09 Max=3.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000565718 -0.000579628 0.000381809 2 6 -0.006438112 -0.002052570 0.003856427 3 6 -0.001993334 -0.000939206 0.001484147 4 6 -0.001584597 -0.000791312 0.001259075 5 6 -0.004395241 -0.000736802 0.004253765 6 6 0.000097645 -0.000266612 0.000647494 7 1 0.000336152 0.000141926 -0.000239889 8 1 0.000171178 0.000003008 -0.000044977 9 1 -0.000868665 -0.000234455 0.000503928 10 6 0.000556555 0.000818172 -0.000445451 11 6 0.000254163 0.000094772 -0.000856964 12 1 -0.000481894 -0.000046357 0.000426487 13 1 0.000175296 -0.000036407 -0.000119966 14 1 -0.000003288 0.000020112 -0.000066481 15 16 0.005372820 0.002308348 -0.006243820 16 8 0.001786395 0.001280718 0.000565095 17 8 0.007424925 0.000876396 -0.005144921 18 1 0.000195987 0.000055209 -0.000224115 19 1 -0.000040267 0.000084688 0.000008356 ------------------------------------------------------------------- Cartesian Forces: Max 0.007424925 RMS 0.002200920 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 = 0.000000936 at pt 45 Maximum DWI gradient std dev = 0.005978453 at pt 47 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 = 0.30517 NET REACTION COORDINATE UP TO THIS POINT = 1.83075 # 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 -0.461272 -2.064124 0.588523 2 6 0 -1.105899 -1.444383 -0.432358 3 6 0 -1.494944 -0.019062 -0.351058 4 6 0 -0.843962 0.790532 0.714063 5 6 0 0.128550 0.083828 1.573066 6 6 0 0.174189 -1.272523 1.619280 7 1 0 -2.807442 1.479525 -1.132367 8 1 0 -0.308190 -3.140079 0.599651 9 1 0 -1.427180 -1.988822 -1.320955 10 6 0 -2.445012 0.462244 -1.167647 11 6 0 -1.158096 2.072387 0.960801 12 1 0 0.685041 0.698454 2.281939 13 1 0 0.761420 -1.798003 2.372344 14 1 0 -0.696497 2.657245 1.743193 15 16 0 1.608902 0.138442 -0.469424 16 8 0 1.860185 1.526717 -0.609681 17 8 0 0.872670 -0.785433 -1.270626 18 1 0 -1.890157 2.629273 0.394115 19 1 0 -2.924024 -0.130601 -1.933653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357137 0.000000 3 C 2.476604 1.479698 0.000000 4 C 2.882928 2.525418 1.487852 0.000000 5 C 2.435347 2.807315 2.519638 1.477531 0.000000 6 C 1.446686 2.424330 2.870435 2.472296 1.357906 7 H 4.585131 3.454635 2.139827 2.781954 4.229348 8 H 1.086847 2.139338 3.471740 3.968608 3.395859 9 H 2.141204 1.090523 2.196644 3.493744 3.884782 10 C 3.660860 2.443175 1.342052 2.492381 3.778614 11 C 4.211280 3.783026 2.491706 1.342651 2.446363 12 H 3.437081 3.894434 3.492826 2.191931 1.090847 13 H 2.178947 3.387960 3.958879 3.468091 2.140247 14 H 4.866201 4.660899 3.490848 2.136696 2.707788 15 S 3.202526 3.142746 3.110092 2.800429 2.523131 16 O 4.440607 4.201967 3.703135 3.099464 3.137654 17 O 2.621238 2.247586 2.653022 3.060960 3.065275 18 H 4.909938 4.229988 2.779417 2.139594 3.456066 19 H 4.020576 2.699165 2.135256 3.490780 4.654167 6 7 8 9 10 6 C 0.000000 7 H 4.902596 0.000000 8 H 2.181765 5.530541 0.000000 9 H 3.423806 3.737663 2.503249 0.000000 10 C 4.199594 1.080491 4.545996 2.658423 0.000000 11 C 3.660191 2.730051 5.293635 4.666073 2.962938 12 H 2.141224 4.946210 4.307080 4.966263 4.663975 13 H 1.089988 5.980130 2.467321 4.297305 5.284075 14 H 4.026974 3.756588 5.921776 5.613273 4.043305 15 S 2.900329 4.662842 3.945487 3.803702 4.126328 16 O 3.955578 4.697039 5.286144 4.865356 4.469804 17 O 3.012754 4.323468 3.230592 2.596149 3.546029 18 H 4.581110 2.119784 5.985841 4.947992 2.728183 19 H 4.850386 1.802264 4.724106 2.463520 1.080594 11 12 13 14 15 11 C 0.000000 12 H 2.651462 0.000000 13 H 4.544987 2.499261 0.000000 14 H 1.080402 2.456777 4.729755 0.000000 15 S 3.666329 2.955864 3.541707 4.068772 0.000000 16 O 3.445895 3.229311 4.599295 3.653866 1.417788 17 O 4.155768 3.854587 3.782711 4.837088 1.427412 18 H 1.080356 3.731432 5.526755 1.801559 4.381022 19 H 4.043454 5.611051 5.907989 5.123783 4.771139 16 17 18 19 16 O 0.000000 17 O 2.599628 0.000000 18 H 4.035877 4.697318 0.000000 19 H 5.233379 3.909386 3.755568 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2718976 1.0536550 0.9076615 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.5461470517 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-exo-IRC-pm6.chk" B after Tr= -0.000196 -0.000016 0.000084 Rot= 1.000000 0.000052 0.000013 0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.170125779630E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=7.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.92D-07 Max=3.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=9.16D-08 Max=8.05D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.89D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.01D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000539294 -0.000551564 0.000445604 2 6 -0.005863277 -0.001839759 0.003666588 3 6 -0.002092669 -0.000904325 0.001554813 4 6 -0.001716510 -0.000794075 0.001361772 5 6 -0.004142511 -0.000772865 0.003895974 6 6 0.000052147 -0.000316740 0.000603982 7 1 0.000329734 0.000131102 -0.000229343 8 1 0.000135011 -0.000003144 -0.000034105 9 1 -0.000824758 -0.000214866 0.000510071 10 6 0.000577371 0.000801120 -0.000464495 11 6 0.000254960 0.000105761 -0.000878783 12 1 -0.000478999 -0.000056536 0.000412447 13 1 0.000152920 -0.000031457 -0.000099187 14 1 0.000008605 0.000027910 -0.000080549 15 16 0.005207981 0.002284313 -0.006102096 16 8 0.001790523 0.001286028 0.000603837 17 8 0.006975457 0.000707424 -0.004933377 18 1 0.000195058 0.000050632 -0.000222981 19 1 -0.000021748 0.000091041 -0.000010173 ------------------------------------------------------------------- Cartesian Forces: Max 0.006975457 RMS 0.002096423 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 = 0.000000516 at pt 34 Maximum DWI gradient std dev = 0.005111393 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 = 0.30518 NET REACTION COORDINATE UP TO THIS POINT = 2.13593 # 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 -0.463174 -2.065968 0.589867 2 6 0 -1.124644 -1.450227 -0.420294 3 6 0 -1.501796 -0.022065 -0.345691 4 6 0 -0.849797 0.787790 0.718641 5 6 0 0.115099 0.081146 1.585556 6 6 0 0.174389 -1.273414 1.621385 7 1 0 -2.795294 1.485916 -1.141266 8 1 0 -0.303160 -3.141130 0.598603 9 1 0 -1.458865 -1.997503 -1.302415 10 6 0 -2.443173 0.464841 -1.169319 11 6 0 -1.157246 2.072839 0.957923 12 1 0 0.666792 0.696269 2.297775 13 1 0 0.767538 -1.799653 2.369154 14 1 0 -0.695858 2.658579 1.739803 15 16 0 1.615255 0.141204 -0.476999 16 8 0 1.864651 1.529938 -0.608143 17 8 0 0.889662 -0.783709 -1.282579 18 1 0 -1.883085 2.631656 0.385071 19 1 0 -2.924529 -0.127067 -1.934550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355399 0.000000 3 C 2.476196 1.479005 0.000000 4 C 2.882706 2.526149 1.487874 0.000000 5 C 2.436369 2.811672 2.520857 1.477130 0.000000 6 C 1.448674 2.426356 2.871386 2.472340 1.356330 7 H 4.588190 3.454244 2.140113 2.780574 4.228395 8 H 1.087039 2.138256 3.472317 3.968580 3.395891 9 H 2.139351 1.090575 2.195341 3.494780 3.890825 10 C 3.663350 2.442753 1.342249 2.491492 3.779063 11 C 4.212710 3.783191 2.491334 1.342808 2.445328 12 H 3.438565 3.899306 3.493808 2.191366 1.090870 13 H 2.179779 3.388728 3.959808 3.469125 2.139417 14 H 4.868043 4.661776 3.490655 2.136896 2.706401 15 S 3.213981 3.169055 3.124084 2.814979 2.551119 16 O 4.447982 4.225229 3.716256 3.111169 3.157887 17 O 2.642046 2.290242 2.678979 3.082240 3.094207 18 H 4.911798 4.229138 2.778782 2.139812 3.455287 19 H 4.023716 2.698760 2.135338 3.490114 4.655517 6 7 8 9 10 6 C 0.000000 7 H 4.905625 0.000000 8 H 2.182315 5.536012 0.000000 9 H 3.426432 3.734464 2.501481 0.000000 10 C 4.202522 1.080449 4.550630 2.655130 0.000000 11 C 3.662081 2.726587 5.295662 4.665596 2.960477 12 H 2.140003 4.943337 4.307391 4.973550 4.663280 13 H 1.089914 5.984295 2.465929 4.298423 5.287475 14 H 4.028886 3.752776 5.923949 5.613945 4.040865 15 S 2.912121 4.658588 3.951069 3.834787 4.129756 16 O 3.960627 4.690549 5.289094 4.895980 4.472885 17 O 3.030583 4.330135 3.243317 2.643723 3.560827 18 H 4.583802 2.115313 5.988891 4.945370 2.724869 19 H 4.854078 1.802142 4.730012 2.458921 1.080573 11 12 13 14 15 11 C 0.000000 12 H 2.649011 0.000000 13 H 4.548907 2.498974 0.000000 14 H 1.080420 2.453326 4.734284 0.000000 15 S 3.671100 2.984468 3.547694 4.073405 0.000000 16 O 3.446617 3.251805 4.599362 3.652792 1.417033 17 O 4.167678 3.880585 3.792389 4.847475 1.425099 18 H 1.080407 3.729080 5.531626 1.801536 4.379943 19 H 4.040950 5.611421 5.911918 5.121296 4.775569 16 17 18 19 16 O 0.000000 17 O 2.599698 0.000000 18 H 4.030606 4.704668 0.000000 19 H 5.238442 3.924831 3.751773 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2680895 1.0462035 0.9028069 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0664844708 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-exo-IRC-pm6.chk" B after Tr= -0.000203 -0.000014 0.000085 Rot= 1.000000 0.000057 0.000019 0.000068 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.475069495053E-03 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.56D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.72D-06 Max=6.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.88D-08 Max=7.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.82D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.82D-09 Max=2.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000533661 -0.000516089 0.000485930 2 6 -0.005299060 -0.001638450 0.003440329 3 6 -0.002122387 -0.000852950 0.001572559 4 6 -0.001781217 -0.000769335 0.001411343 5 6 -0.003843324 -0.000781415 0.003525944 6 6 0.000000063 -0.000338283 0.000558725 7 1 0.000314509 0.000116171 -0.000213574 8 1 0.000103917 -0.000006910 -0.000024811 9 1 -0.000764009 -0.000192027 0.000500559 10 6 0.000585136 0.000747611 -0.000464001 11 6 0.000252341 0.000104933 -0.000864675 12 1 -0.000461121 -0.000063520 0.000387622 13 1 0.000131886 -0.000026513 -0.000082829 14 1 0.000019813 0.000032975 -0.000090302 15 16 0.004962465 0.002216148 -0.005868980 16 8 0.001755399 0.001248920 0.000621968 17 8 0.006494591 0.000582933 -0.004656093 18 1 0.000188059 0.000044087 -0.000213944 19 1 -0.000003402 0.000091714 -0.000025769 ------------------------------------------------------------------- Cartesian Forces: Max 0.006494591 RMS 0.001972496 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 = 0.000000257 at pt 34 Maximum DWI gradient std dev = 0.004736407 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 = 0.30520 NET REACTION COORDINATE UP TO THIS POINT = 2.44113 # 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 -0.465176 -2.067823 0.591510 2 6 0 -1.142774 -1.455745 -0.408250 3 6 0 -1.509143 -0.025097 -0.339934 4 6 0 -0.856168 0.784947 0.723649 5 6 0 0.101793 0.078338 1.597612 6 6 0 0.174390 -1.274489 1.623454 7 1 0 -2.783042 1.492094 -1.150116 8 1 0 -0.299032 -3.142241 0.597847 9 1 0 -1.490333 -2.006023 -1.283394 10 6 0 -2.441210 0.467388 -1.171092 11 6 0 -1.156354 2.073320 0.954948 12 1 0 0.648206 0.693765 2.313659 13 1 0 0.773174 -1.801173 2.366300 14 1 0 -0.694738 2.660176 1.735871 15 16 0 1.621716 0.144065 -0.484748 16 8 0 1.869306 1.533257 -0.606470 17 8 0 0.906561 -0.782175 -1.294632 18 1 0 -1.875901 2.633953 0.375877 19 1 0 -2.924349 -0.123343 -1.936073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353993 0.000000 3 C 2.475921 1.478394 0.000000 4 C 2.882470 2.526666 1.487870 0.000000 5 C 2.437151 2.815287 2.521884 1.476752 0.000000 6 C 1.450287 2.428084 2.872309 2.472443 1.355020 7 H 4.591162 3.454070 2.140346 2.779190 4.227409 8 H 1.087207 2.137381 3.472807 3.968505 3.395927 9 H 2.137763 1.090633 2.194205 3.495697 3.896103 10 C 3.665893 2.442602 1.342428 2.490631 3.779411 11 C 4.214129 3.783225 2.490890 1.342951 2.444566 12 H 3.439737 3.903434 3.494635 2.190797 1.090890 13 H 2.180481 3.389441 3.960697 3.470025 2.138737 14 H 4.869931 4.662488 3.490403 2.137086 2.705451 15 S 3.225817 3.194941 3.138768 2.830346 2.578896 16 O 4.455641 4.248064 3.730070 3.123683 3.177871 17 O 2.663097 2.332198 2.705594 3.104278 3.123012 18 H 4.913588 4.228234 2.778029 2.140006 3.454719 19 H 4.027059 2.698805 2.135444 3.489482 4.656731 6 7 8 9 10 6 C 0.000000 7 H 4.908470 0.000000 8 H 2.182772 5.541005 0.000000 9 H 3.428733 3.731712 2.499851 0.000000 10 C 4.205352 1.080421 4.554942 2.652271 0.000000 11 C 3.664097 2.723092 5.297603 4.665057 2.958026 12 H 2.138904 4.940499 4.307693 4.980060 4.662535 13 H 1.089844 5.988110 2.464857 4.299500 5.290726 14 H 4.031080 3.748914 5.926189 5.614476 4.038430 15 S 2.924305 4.654222 3.957409 3.865948 4.133155 16 O 3.965947 4.684185 5.292669 4.926652 4.476094 17 O 3.048553 4.336629 3.256508 2.691288 3.575505 18 H 4.586509 2.110783 5.991678 4.942795 2.721524 19 H 4.857731 1.802036 4.735692 2.454969 1.080548 11 12 13 14 15 11 C 0.000000 12 H 2.646829 0.000000 13 H 4.552657 2.498620 0.000000 14 H 1.080431 2.450328 4.738759 0.000000 15 S 3.675924 3.013465 3.554215 4.077735 0.000000 16 O 3.447363 3.274596 4.599705 3.651141 1.416323 17 O 4.179722 3.907033 3.802443 4.857766 1.423123 18 H 1.080454 3.726989 5.536220 1.801505 4.378760 19 H 4.038457 5.611688 5.915844 5.118820 4.779598 16 17 18 19 16 O 0.000000 17 O 2.600321 0.000000 18 H 4.025309 4.711966 0.000000 19 H 5.243215 3.939718 3.747938 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2643533 1.0387031 0.8978651 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5865065867 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-exo-IRC-pm6.chk" B after Tr= -0.000204 -0.000014 0.000085 Rot= 1.000000 0.000061 0.000024 0.000072 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.669211835714E-03 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.59D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.50D-06 Max=6.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.66D-07 Max=3.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.63D-08 Max=7.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.75D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.64D-09 Max=2.86D-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 -0.000546881 -0.000476425 0.000510420 2 6 -0.004773949 -0.001455762 0.003198713 3 6 -0.002097170 -0.000792136 0.001548315 4 6 -0.001788912 -0.000725229 0.001415335 5 6 -0.003525741 -0.000767322 0.003166120 6 6 -0.000057349 -0.000338252 0.000515456 7 1 0.000293908 0.000099219 -0.000195484 8 1 0.000077172 -0.000008952 -0.000016598 9 1 -0.000696247 -0.000168881 0.000480320 10 6 0.000578748 0.000668155 -0.000447156 11 6 0.000245305 0.000094043 -0.000820676 12 1 -0.000433603 -0.000067489 0.000356942 13 1 0.000112280 -0.000021844 -0.000069949 14 1 0.000029113 0.000034981 -0.000095236 15 16 0.004680207 0.002119619 -0.005574645 16 8 0.001692932 0.001186184 0.000621430 17 8 0.006020689 0.000495860 -0.004356998 18 1 0.000177019 0.000036772 -0.000199323 19 1 0.000012479 0.000087459 -0.000036985 ------------------------------------------------------------------- Cartesian Forces: Max 0.006020689 RMS 0.001840852 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 = 0.000000100 at pt 33 Maximum DWI gradient std dev = 0.004685797 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 = 0.30520 NET REACTION COORDINATE UP TO THIS POINT = 2.74633 # 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 -0.467379 -2.069676 0.593426 2 6 0 -1.160399 -1.460994 -0.396228 3 6 0 -1.516892 -0.028139 -0.333860 4 6 0 -0.862976 0.782048 0.729003 5 6 0 0.088668 0.075439 1.609253 6 6 0 0.174145 -1.275685 1.625503 7 1 0 -2.770820 1.497945 -1.158861 8 1 0 -0.295760 -3.143395 0.597389 9 1 0 -1.521363 -2.014320 -1.264066 10 6 0 -2.439154 0.469805 -1.172927 11 6 0 -1.155433 2.073800 0.951954 12 1 0 0.629535 0.690995 2.329412 13 1 0 0.778339 -1.802572 2.363714 14 1 0 -0.693163 2.661947 1.731526 15 16 0 1.628279 0.147010 -0.492645 16 8 0 1.874122 1.536638 -0.604687 17 8 0 0.923445 -0.780753 -1.306795 18 1 0 -1.868706 2.636124 0.366713 19 1 0 -2.923525 -0.119594 -1.938119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352844 0.000000 3 C 2.475725 1.477853 0.000000 4 C 2.882224 2.527023 1.487847 0.000000 5 C 2.437747 2.818288 2.522744 1.476402 0.000000 6 C 1.451605 2.429556 2.873166 2.472569 1.353923 7 H 4.593939 3.454039 2.140536 2.777843 4.226423 8 H 1.087355 2.136668 3.473213 3.968396 3.395960 9 H 2.136405 1.090691 2.193221 3.496494 3.900673 10 C 3.668360 2.442633 1.342590 2.489814 3.779673 11 C 4.215490 3.783171 2.490405 1.343078 2.444028 12 H 3.440665 3.906922 3.495329 2.190248 1.090906 13 H 2.181072 3.390083 3.961515 3.470800 2.138173 14 H 4.871808 4.663077 3.490116 2.137266 2.704854 15 S 3.238060 3.220512 3.154043 2.846410 2.606434 16 O 4.463586 4.270547 3.744442 3.136852 3.197574 17 O 2.684503 2.373661 2.732814 3.126999 3.151706 18 H 4.915249 4.227310 2.777206 2.140174 3.454320 19 H 4.030409 2.699147 2.135563 3.488892 4.657810 6 7 8 9 10 6 C 0.000000 7 H 4.911062 0.000000 8 H 2.183155 5.545483 0.000000 9 H 3.430734 3.729372 2.498386 0.000000 10 C 4.208001 1.080404 4.558878 2.649815 0.000000 11 C 3.666128 2.719674 5.299422 4.664479 2.955648 12 H 2.137920 4.937776 4.307972 4.985798 4.661776 13 H 1.089778 5.991534 2.464020 4.300495 5.293749 14 H 4.033412 3.745117 5.928422 5.614887 4.036065 15 S 2.936855 4.649832 3.964450 3.897009 4.136543 16 O 3.971502 4.678044 5.296799 4.957156 4.479439 17 O 3.066721 4.343034 3.270238 2.738722 3.590109 18 H 4.589123 2.106333 5.994182 4.940315 2.718242 19 H 4.861225 1.801942 4.741026 2.451610 1.080521 11 12 13 14 15 11 C 0.000000 12 H 2.644929 0.000000 13 H 4.556182 2.498239 0.000000 14 H 1.080437 2.447784 4.743090 0.000000 15 S 3.680821 3.042600 3.561187 4.081781 0.000000 16 O 3.448171 3.297430 4.600268 3.648995 1.415648 17 O 4.191915 3.933755 3.812848 4.867957 1.421399 18 H 1.080497 3.725174 5.540477 1.801467 4.377567 19 H 4.036044 5.611873 5.919627 5.116423 4.783241 16 17 18 19 16 O 0.000000 17 O 2.601354 0.000000 18 H 4.020106 4.719299 0.000000 19 H 5.247720 3.954097 3.744179 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2607173 1.0311491 0.8928471 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1071130422 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-exo-IRC-pm6.chk" B after Tr= -0.000203 -0.000017 0.000085 Rot= 1.000000 0.000064 0.000028 0.000074 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.172940040659E-02 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.04D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=7.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.29D-06 Max=6.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.45D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.42D-08 Max=7.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.69D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.46D-09 Max=2.86D-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 -0.000575101 -0.000435365 0.000525783 2 6 -0.004296453 -0.001292492 0.002954096 3 6 -0.002030693 -0.000726682 0.001492193 4 6 -0.001751306 -0.000668989 0.001382486 5 6 -0.003206483 -0.000736012 0.002826269 6 6 -0.000118479 -0.000323943 0.000476815 7 1 0.000270413 0.000081725 -0.000176880 8 1 0.000053704 -0.000009943 -0.000008886 9 1 -0.000627600 -0.000146982 0.000453405 10 6 0.000557864 0.000573055 -0.000417348 11 6 0.000232639 0.000075579 -0.000753668 12 1 -0.000400451 -0.000068849 0.000323678 13 1 0.000093859 -0.000017651 -0.000059376 14 1 0.000035819 0.000034166 -0.000095544 15 16 0.004388784 0.002005314 -0.005242240 16 8 0.001612160 0.001109656 0.000605034 17 8 0.005573278 0.000438413 -0.004061255 18 1 0.000163455 0.000029535 -0.000181109 19 1 0.000024590 0.000079465 -0.000043454 ------------------------------------------------------------------- Cartesian Forces: Max 0.005573278 RMS 0.001708405 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 = 0.000000007 at pt 19 Maximum DWI gradient std dev = 0.004816551 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 = 0.30521 NET REACTION COORDINATE UP TO THIS POINT = 3.05154 # 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 -0.469878 -2.071520 0.595614 2 6 0 -1.177610 -1.466014 -0.384236 3 6 0 -1.524955 -0.031172 -0.327542 4 6 0 -0.870123 0.779133 0.734619 5 6 0 0.075757 0.072481 1.620490 6 6 0 0.173605 -1.276954 1.627554 7 1 0 -2.758741 1.503383 -1.167464 8 1 0 -0.293351 -3.144582 0.597269 9 1 0 -1.551823 -2.022361 -1.244566 10 6 0 -2.437050 0.472019 -1.174781 11 6 0 -1.154506 2.074246 0.949024 12 1 0 0.610985 0.688011 2.344890 13 1 0 0.783006 -1.803861 2.361366 14 1 0 -0.691191 2.663794 1.726920 15 16 0 1.634952 0.150024 -0.500663 16 8 0 1.879074 1.540059 -0.602824 17 8 0 0.940393 -0.779376 -1.319101 18 1 0 -1.861593 2.638142 0.357746 19 1 0 -2.922152 -0.115978 -1.940551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351897 0.000000 3 C 2.475565 1.477374 0.000000 4 C 2.881969 2.527265 1.487812 0.000000 5 C 2.438202 2.820784 2.523460 1.476080 0.000000 6 C 1.452690 2.430807 2.873931 2.472690 1.352996 7 H 4.596441 3.454091 2.140691 2.776570 4.225464 8 H 1.087487 2.136084 3.473535 3.968258 3.395986 9 H 2.135248 1.090746 2.192371 3.497179 3.904603 10 C 3.670648 2.442770 1.342734 2.489054 3.779864 11 C 4.216752 3.783062 2.489907 1.343191 2.443661 12 H 3.441402 3.909862 3.495905 2.189739 1.090918 13 H 2.181569 3.390646 3.962238 3.471455 2.137699 14 H 4.873606 4.663571 3.489815 2.137434 2.704522 15 S 3.250753 3.245865 3.169829 2.863058 2.633703 16 O 4.471838 4.292734 3.759249 3.150531 3.216965 17 O 2.706406 2.414825 2.760605 3.150347 3.180323 18 H 4.916743 4.226401 2.776361 2.140317 3.454050 19 H 4.033599 2.699656 2.135685 3.488350 4.658754 6 7 8 9 10 6 C 0.000000 7 H 4.913355 0.000000 8 H 2.183477 5.549416 0.000000 9 H 3.432464 3.727394 2.497096 0.000000 10 C 4.210405 1.080394 4.562391 2.647722 0.000000 11 C 3.668082 2.716427 5.301084 4.663892 2.953405 12 H 2.137045 4.935232 4.308222 4.990797 4.661036 13 H 1.089716 5.994537 2.463355 4.301385 5.296483 14 H 4.035745 3.741494 5.930567 5.615200 4.033828 15 S 2.949765 4.645508 3.972184 3.927873 4.139966 16 O 3.977282 4.672204 5.301464 4.987356 4.482942 17 O 3.085178 4.349434 3.284630 2.785984 3.604711 18 H 4.591559 2.102099 5.996386 4.937980 2.715120 19 H 4.864458 1.801859 4.745900 2.448774 1.080494 11 12 13 14 15 11 C 0.000000 12 H 2.643303 0.000000 13 H 4.559428 2.497857 0.000000 14 H 1.080440 2.445662 4.747180 0.000000 15 S 3.685824 3.071662 3.568570 4.085597 0.000000 16 O 3.449086 3.320098 4.601042 3.646471 1.415001 17 O 4.204302 3.960627 3.823634 4.878087 1.419873 18 H 1.080536 3.723626 5.544347 1.801426 4.376462 19 H 4.033769 5.611993 5.923144 5.114163 4.786568 16 17 18 19 16 O 0.000000 17 O 2.602682 0.000000 18 H 4.015105 4.726771 0.000000 19 H 5.252022 3.968066 3.740606 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2572021 1.0235291 0.8877570 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6285194572 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-exo-IRC-pm6.chk" B after Tr= -0.000202 -0.000023 0.000087 Rot= 1.000000 0.000065 0.000030 0.000075 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.270664941024E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.90D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.41D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.22D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.63D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.30D-09 Max=2.86D-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 -0.000613929 -0.000395347 0.000537144 2 6 -0.003865869 -0.001146924 0.002713640 3 6 -0.001934711 -0.000659899 0.001413077 4 6 -0.001679781 -0.000606566 0.001321528 5 6 -0.002895302 -0.000692569 0.002509829 6 6 -0.000181537 -0.000301792 0.000444617 7 1 0.000245674 0.000064702 -0.000158714 8 1 0.000032638 -0.000010447 -0.000001250 9 1 -0.000561481 -0.000126995 0.000422763 10 6 0.000523170 0.000471419 -0.000377835 11 6 0.000213394 0.000052271 -0.000670654 12 1 -0.000364441 -0.000068046 0.000289859 13 1 0.000076412 -0.000014080 -0.000050168 14 1 0.000039713 0.000031123 -0.000091875 15 16 0.004104388 0.001880496 -0.004889939 16 8 0.001519961 0.001027164 0.000575985 17 8 0.005160833 0.000403581 -0.003781524 18 1 0.000148396 0.000022852 -0.000160900 19 1 0.000032470 0.000069058 -0.000045583 ------------------------------------------------------------------- Cartesian Forces: Max 0.005160833 RMS 0.001579272 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 = 0.000000048 at pt 70 Maximum DWI gradient std dev = 0.005029583 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 = 0.30521 NET REACTION COORDINATE UP TO THIS POINT = 3.35675 # 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 -0.472769 -2.073352 0.598086 2 6 0 -1.194476 -1.470836 -0.372283 3 6 0 -1.533251 -0.034178 -0.321048 4 6 0 -0.877517 0.776235 0.740415 5 6 0 0.063096 0.069496 1.631323 6 6 0 0.172716 -1.278261 1.629638 7 1 0 -2.746906 1.508344 -1.175897 8 1 0 -0.291857 -3.145803 0.597548 9 1 0 -1.581628 -2.030130 -1.225005 10 6 0 -2.434952 0.473974 -1.176611 11 6 0 -1.153605 2.074632 0.946234 12 1 0 0.592736 0.684865 2.359966 13 1 0 0.787126 -1.805053 2.359258 14 1 0 -0.688907 2.665619 1.722212 15 16 0 1.641749 0.153095 -0.508775 16 8 0 1.884139 1.543502 -0.600911 17 8 0 0.957484 -0.777987 -1.331594 18 1 0 -1.854650 2.639990 0.349124 19 1 0 -2.920359 -0.112631 -1.943219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351111 0.000000 3 C 2.475411 1.476950 0.000000 4 C 2.881704 2.527427 1.487770 0.000000 5 C 2.438550 2.822862 2.524050 1.475788 0.000000 6 C 1.453589 2.431869 2.874586 2.472784 1.352208 7 H 4.598615 3.454179 2.140817 2.775401 4.224557 8 H 1.087604 2.135605 3.473772 3.968096 3.396002 9 H 2.134267 1.090794 2.191644 3.497761 3.907961 10 C 3.672680 2.442951 1.342859 2.488364 3.779993 11 C 4.217880 3.782922 2.489420 1.343287 2.443415 12 H 3.441988 3.912334 3.496381 2.189278 1.090925 13 H 2.181982 3.391130 3.962851 3.471993 2.137297 14 H 4.875266 4.663986 3.489517 2.137585 2.704372 15 S 3.263954 3.271079 3.186054 2.880188 2.660668 16 O 4.480428 4.314670 3.774381 3.164585 3.236011 17 O 2.728966 2.455860 2.788946 3.174280 3.208900 18 H 4.918044 4.225535 2.775536 2.140439 3.453871 19 H 4.036502 2.700228 2.135804 3.487861 4.659563 6 7 8 9 10 6 C 0.000000 7 H 4.915322 0.000000 8 H 2.183747 5.552788 0.000000 9 H 3.433951 3.725733 2.495984 0.000000 10 C 4.212516 1.080388 4.565444 2.645948 0.000000 11 C 3.669885 2.713435 5.302559 4.663320 2.951343 12 H 2.136272 4.932915 4.308438 4.995105 4.660338 13 H 1.089658 5.997108 2.462811 4.302162 5.298879 14 H 4.037964 3.738138 5.932549 5.615434 4.031768 15 S 2.963048 4.641341 3.980642 3.958487 4.143485 16 O 3.983299 4.666735 5.306679 5.017159 4.486632 17 O 3.104035 4.355922 3.299848 2.833075 3.619399 18 H 4.593758 2.098197 5.998286 4.935832 2.712240 19 H 4.867352 1.801785 4.750227 2.446392 1.080468 11 12 13 14 15 11 C 0.000000 12 H 2.641930 0.000000 13 H 4.562348 2.497495 0.000000 14 H 1.080440 2.443916 4.750938 0.000000 15 S 3.690983 3.100465 3.576358 4.089259 0.000000 16 O 3.450166 3.342420 4.602049 3.643709 1.414381 17 O 4.216945 3.987555 3.834876 4.888226 1.418508 18 H 1.080571 3.722323 5.547794 1.801383 4.375551 19 H 4.031684 5.612061 5.926301 5.112086 4.789684 16 17 18 19 16 O 0.000000 17 O 2.604208 0.000000 18 H 4.010411 4.734499 0.000000 19 H 5.256212 3.981765 3.737311 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2538220 1.0158270 0.8825937 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1504896753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-exo-IRC-pm6.chk" B after Tr= -0.000204 -0.000031 0.000093 Rot= 1.000000 0.000067 0.000031 0.000075 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.360408047658E-02 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.71D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=7.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.91D-06 Max=6.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.37D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.05D-08 Max=7.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.58D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.15D-09 Max=2.84D-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 -0.000659109 -0.000358332 0.000547892 2 6 -0.003477899 -0.001016696 0.002481339 3 6 -0.001818913 -0.000594141 0.001318594 4 6 -0.001584485 -0.000542566 0.001240565 5 6 -0.002597738 -0.000641306 0.002217409 6 6 -0.000244666 -0.000276855 0.000419840 7 1 0.000220723 0.000048842 -0.000141385 8 1 0.000013433 -0.000010872 0.000006515 9 1 -0.000499553 -0.000109105 0.000390359 10 6 0.000476332 0.000370621 -0.000331600 11 6 0.000187151 0.000026700 -0.000578184 12 1 -0.000327412 -0.000065498 0.000256705 13 1 0.000059860 -0.000011234 -0.000041666 14 1 0.000040907 0.000026596 -0.000085129 15 16 0.003835639 0.001750341 -0.004531946 16 8 0.001421619 0.000943693 0.000537539 17 8 0.004785333 0.000385386 -0.003522700 18 1 0.000132501 0.000016939 -0.000139946 19 1 0.000036276 0.000057489 -0.000044201 ------------------------------------------------------------------- Cartesian Forces: Max 0.004785333 RMS 0.001455908 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 = 0.000000077 at pt 69 Maximum DWI gradient std dev = 0.005261281 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 = 0.30521 NET REACTION COORDINATE UP TO THIS POINT = 3.66196 # 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 -0.476140 -2.075173 0.600870 2 6 0 -1.211043 -1.475480 -0.360386 3 6 0 -1.541707 -0.037141 -0.314447 4 6 0 -0.885073 0.773380 0.746312 5 6 0 0.050724 0.066511 1.641742 6 6 0 0.171422 -1.279587 1.631792 7 1 0 -2.735409 1.512786 -1.184127 8 1 0 -0.291355 -3.147067 0.598308 9 1 0 -1.610716 -2.037614 -1.205481 10 6 0 -2.432924 0.475627 -1.178371 11 6 0 -1.152772 2.074929 0.943657 12 1 0 0.574953 0.681608 2.374519 13 1 0 0.790629 -1.806164 2.357420 14 1 0 -0.686416 2.667335 1.717554 15 16 0 1.648692 0.156209 -0.516957 16 8 0 1.889297 1.546957 -0.598979 17 8 0 0.974795 -0.776534 -1.344322 18 1 0 -1.847972 2.641655 0.340982 19 1 0 -2.918298 -0.109661 -1.945971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350454 0.000000 3 C 2.475239 1.476573 0.000000 4 C 2.881429 2.527530 1.487724 0.000000 5 C 2.438814 2.824591 2.524531 1.475525 0.000000 6 C 1.454336 2.432767 2.875122 2.472839 1.351536 7 H 4.600430 3.454269 2.140921 2.774357 4.223717 8 H 1.087708 2.135210 3.473923 3.967910 3.396006 9 H 2.133443 1.090834 2.191026 3.498249 3.910807 10 C 3.674408 2.443135 1.342968 2.487750 3.780069 11 C 4.218848 3.782767 2.488963 1.343368 2.443249 12 H 3.442451 3.914399 3.496769 2.188871 1.090927 13 H 2.182324 3.391535 3.963345 3.472419 2.136953 14 H 4.876739 4.664331 3.489233 2.137719 2.704331 15 S 3.277730 3.296211 3.202661 2.897708 2.687290 16 O 4.489404 4.336376 3.789738 3.178893 3.254673 17 O 2.752353 2.496906 2.817823 3.198764 3.237470 18 H 4.919139 4.224736 2.774768 2.140542 3.453750 19 H 4.039031 2.700789 2.135915 3.487428 4.660238 6 7 8 9 10 6 C 0.000000 7 H 4.916952 0.000000 8 H 2.183972 5.555601 0.000000 9 H 3.435220 3.724343 2.495046 0.000000 10 C 4.214310 1.080384 4.568021 2.644455 0.000000 11 C 3.671484 2.710758 5.303824 4.662780 2.949501 12 H 2.135596 4.930854 4.308616 4.998772 4.659697 13 H 1.089604 5.999244 2.462353 4.302823 5.300913 14 H 4.039980 3.735119 5.934312 5.615605 4.029920 15 S 2.976736 4.637430 3.989892 3.988817 4.147177 16 O 3.989584 4.661703 5.312495 5.046492 4.490550 17 O 3.123416 4.362598 3.316079 2.880011 3.634280 18 H 4.595681 2.094719 5.999881 4.933903 2.709664 19 H 4.869855 1.801718 4.753948 2.444402 1.080444 11 12 13 14 15 11 C 0.000000 12 H 2.640785 0.000000 13 H 4.564911 2.497163 0.000000 14 H 1.080440 2.442492 4.754292 0.000000 15 S 3.696360 3.128833 3.584581 4.092863 0.000000 16 O 3.451473 3.364226 4.603345 3.640862 1.413788 17 O 4.229921 4.014453 3.846681 4.898464 1.417279 18 H 1.080601 3.721240 5.550796 1.801339 4.374947 19 H 4.029822 5.612089 5.929033 5.110227 4.792720 16 17 18 19 16 O 0.000000 17 O 2.605851 0.000000 18 H 4.006130 4.742603 0.000000 19 H 5.260394 3.995357 3.734366 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2505858 1.0080257 0.8773520 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6725293626 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-exo-IRC-pm6.chk" B after Tr= -0.000210 -0.000042 0.000102 Rot= 1.000000 0.000068 0.000031 0.000074 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.442597180898E-02 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.81D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.73D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.29D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.89D-08 Max=7.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.53D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.00D-09 Max=2.83D-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 -0.000706688 -0.000325683 0.000559823 2 6 -0.003127409 -0.000899564 0.002259253 3 6 -0.001691057 -0.000531114 0.001215179 4 6 -0.001474002 -0.000480343 0.001146753 5 6 -0.002316894 -0.000585660 0.001948589 6 6 -0.000306079 -0.000252744 0.000402637 7 1 0.000196196 0.000034600 -0.000124996 8 1 -0.000004159 -0.000011467 0.000014458 9 1 -0.000442478 -0.000093271 0.000357417 10 6 0.000419764 0.000276129 -0.000281310 11 6 0.000154140 0.000001078 -0.000482011 12 1 -0.000290583 -0.000061572 0.000224961 13 1 0.000044242 -0.000009167 -0.000033484 14 1 0.000039724 0.000021311 -0.000076278 15 16 0.003586324 0.001618704 -0.004179141 16 8 0.001321200 0.000862288 0.000492762 17 8 0.004445002 0.000378823 -0.003285131 18 1 0.000116202 0.000011857 -0.000119201 19 1 0.000036553 0.000045797 -0.000040280 ------------------------------------------------------------------- Cartesian Forces: Max 0.004445002 RMS 0.001339734 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 = 0.000000090 at pt 69 Maximum DWI gradient std dev = 0.005468773 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 = 0.30521 NET REACTION COORDINATE UP TO THIS POINT = 3.96716 # 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 -0.480074 -2.076993 0.604003 2 6 0 -1.227333 -1.479957 -0.348568 3 6 0 -1.550253 -0.040048 -0.307803 4 6 0 -0.892713 0.770591 0.752238 5 6 0 0.038684 0.063554 1.651728 6 6 0 0.169670 -1.280924 1.634058 7 1 0 -2.724347 1.516682 -1.192111 8 1 0 -0.291943 -3.148394 0.599644 9 1 0 -1.639023 -2.044803 -1.186093 10 6 0 -2.431031 0.476950 -1.180014 11 6 0 -1.152061 2.075117 0.941356 12 1 0 0.557794 0.678294 2.388434 13 1 0 0.793434 -1.807218 2.355902 14 1 0 -0.683836 2.668871 1.713089 15 16 0 1.655802 0.159354 -0.525189 16 8 0 1.894530 1.550414 -0.597055 17 8 0 0.992391 -0.774973 -1.357329 18 1 0 -1.841662 2.643126 0.333435 19 1 0 -2.916130 -0.107145 -1.948666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349903 0.000000 3 C 2.475039 1.476238 0.000000 4 C 2.881141 2.527591 1.487677 0.000000 5 C 2.439011 2.826024 2.524919 1.475291 0.000000 6 C 1.454959 2.433523 2.875540 2.472847 1.350959 7 H 4.601878 3.454340 2.141006 2.773451 4.222954 8 H 1.087802 2.134887 3.473992 3.967701 3.395998 9 H 2.132754 1.090865 2.190506 3.498650 3.913195 10 C 3.675809 2.443292 1.343059 2.487217 3.780099 11 C 4.219643 3.782608 2.488549 1.343434 2.443130 12 H 3.442814 3.916109 3.497080 2.188521 1.090925 13 H 2.182602 3.391866 3.963721 3.472740 2.136655 14 H 4.877993 4.664611 3.488972 2.137833 2.704345 15 S 3.292155 3.321295 3.219597 2.915537 2.713524 16 O 4.498819 4.357858 3.805229 3.193343 3.272910 17 O 2.776731 2.538065 2.847220 3.223765 3.266053 18 H 4.920025 4.224020 2.774081 2.140628 3.453663 19 H 4.041137 2.701290 2.136014 3.487051 4.660783 6 7 8 9 10 6 C 0.000000 7 H 4.918248 0.000000 8 H 2.184157 5.557869 0.000000 9 H 3.436296 3.723190 2.494272 0.000000 10 C 4.215776 1.080381 4.570120 2.643209 0.000000 11 C 3.672848 2.708434 5.304868 4.662286 2.947900 12 H 2.135008 4.929061 4.308754 5.001850 4.659124 13 H 1.089553 6.000957 2.461957 4.303373 5.302574 14 H 4.041732 3.732480 5.935816 5.615725 4.028306 15 S 2.990875 4.633878 4.000019 4.018827 4.151128 16 O 3.996184 4.657172 5.318980 5.075289 4.494736 17 O 3.143446 4.369568 3.333524 2.926795 3.649462 18 H 4.597308 2.091722 6.001183 4.932211 2.707435 19 H 4.871943 1.801657 4.757041 2.442753 1.080423 11 12 13 14 15 11 C 0.000000 12 H 2.639839 0.000000 13 H 4.567101 2.496869 0.000000 14 H 1.080439 2.441339 4.757196 0.000000 15 S 3.702025 3.156600 3.593295 4.096519 0.000000 16 O 3.453077 3.385352 4.605004 3.638088 1.413225 17 O 4.243305 4.041238 3.859170 4.908897 1.416170 18 H 1.080626 3.720346 5.553347 1.801296 4.374770 19 H 4.028205 5.612085 5.931308 5.108605 4.795818 16 17 18 19 16 O 0.000000 17 O 2.607547 0.000000 18 H 4.002370 4.751205 0.000000 19 H 5.264676 4.009017 3.731816 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2474980 1.0001099 0.8720248 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1940534218 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-exo-IRC-pm6.chk" B after Tr= -0.000220 -0.000054 0.000114 Rot= 1.000000 0.000068 0.000030 0.000073 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517726081307E-02 A.U. after 14 cycles NFock= 13 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=1.44D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.21D-07 Max=3.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.74D-08 Max=7.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.48D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.87D-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 -0.000753106 -0.000298100 0.000573389 2 6 -0.002809630 -0.000793770 0.002048376 3 6 -0.001557219 -0.000472024 0.001108085 4 6 -0.001355323 -0.000422148 0.001046151 5 6 -0.002054550 -0.000528286 0.001702764 6 6 -0.000364085 -0.000231695 0.000392462 7 1 0.000172496 0.000022254 -0.000109541 8 1 -0.000020181 -0.000012339 0.000022457 9 1 -0.000390393 -0.000079367 0.000324680 10 6 0.000356333 0.000191584 -0.000229313 11 6 0.000115244 -0.000022861 -0.000386871 12 1 -0.000254793 -0.000056607 0.000195106 13 1 0.000029664 -0.000007875 -0.000025454 14 1 0.000036600 0.000015888 -0.000066230 15 16 0.003357231 0.001488517 -0.003839613 16 8 0.001221822 0.000784711 0.000444374 17 8 0.004136035 0.000379770 -0.003066706 18 1 0.000099820 0.000007585 -0.000099371 19 1 0.000034037 0.000034761 -0.000034744 ------------------------------------------------------------------- Cartesian Forces: Max 0.004136035 RMS 0.001231497 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 = 0.000000093 at pt 69 Maximum DWI gradient std dev = 0.005620375 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 = 0.30520 NET REACTION COORDINATE UP TO THIS POINT = 4.27236 # 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 -0.484646 -2.078824 0.607527 2 6 0 -1.243346 -1.484273 -0.336860 3 6 0 -1.558827 -0.042884 -0.301173 4 6 0 -0.900364 0.767884 0.758130 5 6 0 0.027023 0.060645 1.661255 6 6 0 0.167407 -1.282272 1.636483 7 1 0 -2.713815 1.520024 -1.199794 8 1 0 -0.293716 -3.149808 0.601653 9 1 0 -1.666481 -2.051683 -1.166943 10 6 0 -2.429342 0.477931 -1.181496 11 6 0 -1.151530 2.075177 0.939386 12 1 0 0.541408 0.674975 2.401598 13 1 0 0.795457 -1.808242 2.354767 14 1 0 -0.681293 2.670175 1.708935 15 16 0 1.663101 0.162517 -0.533455 16 8 0 1.899823 1.553867 -0.595168 17 8 0 1.010326 -0.773269 -1.370647 18 1 0 -1.835828 2.644390 0.326583 19 1 0 -2.914013 -0.105125 -1.951179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349439 0.000000 3 C 2.474804 1.475942 0.000000 4 C 2.880842 2.527618 1.487629 0.000000 5 C 2.439155 2.827203 2.525225 1.475082 0.000000 6 C 1.455479 2.434156 2.875844 2.472808 1.350462 7 H 4.602968 3.454379 2.141074 2.772685 4.222272 8 H 1.087886 2.134622 3.473986 3.967470 3.395974 9 H 2.132186 1.090887 2.190073 3.498971 3.915174 10 C 3.676880 2.443408 1.343135 2.486764 3.780091 11 C 4.220259 3.782450 2.488184 1.343486 2.443035 12 H 3.443092 3.917506 3.497325 2.188225 1.090917 13 H 2.182825 3.392128 3.963983 3.472965 2.136397 14 H 4.879012 4.664828 3.488737 2.137927 2.704372 15 S 3.307304 3.346342 3.236814 2.933601 2.739321 16 O 4.508726 4.379102 3.820773 3.207839 3.290674 17 O 2.802247 2.579396 2.877114 3.249243 3.294651 18 H 4.920708 4.223393 2.773490 2.140701 3.453592 19 H 4.042807 2.701703 2.136100 3.486729 4.661207 6 7 8 9 10 6 C 0.000000 7 H 4.919225 0.000000 8 H 2.184308 5.559624 0.000000 9 H 3.437199 3.722241 2.493651 0.000000 10 C 4.216922 1.080378 4.571762 2.642180 0.000000 11 C 3.673963 2.706478 5.305693 4.661842 2.946547 12 H 2.134501 4.927536 4.308851 5.004391 4.658620 13 H 1.089506 6.002270 2.461607 4.303818 5.303873 14 H 4.043189 3.730240 5.937044 5.615800 4.026934 15 S 3.005519 4.630792 4.011122 4.048470 4.155422 16 O 4.003151 4.653211 5.326214 5.103474 4.499232 17 O 3.164242 4.376941 3.352377 2.973405 3.665050 18 H 4.598637 2.089230 6.002208 4.930760 2.705569 19 H 4.873617 1.801602 4.759517 2.441403 1.080404 11 12 13 14 15 11 C 0.000000 12 H 2.639066 0.000000 13 H 4.568918 2.496618 0.000000 14 H 1.080440 2.440411 4.759633 0.000000 15 S 3.708056 3.183605 3.602571 4.100347 0.000000 16 O 3.455050 3.405635 4.607116 3.635546 1.412693 17 O 4.257172 4.067816 3.872473 4.919624 1.415168 18 H 1.080646 3.719615 5.555459 1.801253 4.375142 19 H 4.026839 5.612055 5.933123 5.107226 4.799119 16 17 18 19 16 O 0.000000 17 O 2.609240 0.000000 18 H 3.999244 4.760417 0.000000 19 H 5.269159 4.022918 3.729680 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2445592 0.9920686 0.8666046 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7145265648 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-exo-IRC-pm6.chk" B after Tr= -0.000236 -0.000067 0.000130 Rot= 1.000000 0.000068 0.000029 0.000072 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.586321932735E-02 A.U. after 14 cycles NFock= 13 Conv=0.37D-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=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=7.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.41D-06 Max=6.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.28D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.15D-07 Max=3.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.61D-08 Max=7.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.44D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.74D-09 Max=2.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000795203 -0.000275663 0.000588012 2 6 -0.002520612 -0.000697993 0.001849181 3 6 -0.001422076 -0.000417647 0.001001448 4 6 -0.001233984 -0.000369337 0.000943685 5 6 -0.001811832 -0.000471238 0.001479450 6 6 -0.000417141 -0.000214766 0.000388215 7 1 0.000149902 0.000011937 -0.000095012 8 1 -0.000034545 -0.000013474 0.000030298 9 1 -0.000343206 -0.000067270 0.000292620 10 6 0.000289069 0.000119011 -0.000177654 11 6 0.000071921 -0.000043888 -0.000296417 12 1 -0.000220680 -0.000050924 0.000167464 13 1 0.000016256 -0.000007298 -0.000017557 14 1 0.000032014 0.000010788 -0.000055758 15 16 0.003147454 0.001362058 -0.003519070 16 8 0.001125812 0.000711856 0.000394655 17 8 0.003853689 0.000384883 -0.002864221 18 1 0.000083649 0.000004068 -0.000080962 19 1 0.000029513 0.000024897 -0.000028378 ------------------------------------------------------------------- Cartesian Forces: Max 0.003853689 RMS 0.001131467 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 = 0.000000090 at pt 69 Maximum DWI gradient std dev = 0.005692472 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 = 0.30519 NET REACTION COORDINATE UP TO THIS POINT = 4.57755 # 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 -0.489912 -2.080683 0.611482 2 6 0 -1.259068 -1.488428 -0.325301 3 6 0 -1.567368 -0.045639 -0.294613 4 6 0 -0.907963 0.765272 0.763929 5 6 0 0.015785 0.057806 1.670299 6 6 0 0.164590 -1.283641 1.639116 7 1 0 -2.703909 1.522818 -1.207110 8 1 0 -0.296764 -3.151339 0.604426 9 1 0 -1.693013 -2.058239 -1.148143 10 6 0 -2.427922 0.478572 -1.182774 11 6 0 -1.151241 2.075099 0.937788 12 1 0 0.525936 0.671702 2.413907 13 1 0 0.796620 -1.809268 2.354084 14 1 0 -0.678912 2.671213 1.705190 15 16 0 1.670612 0.165685 -0.541742 16 8 0 1.905163 1.557309 -0.593343 17 8 0 1.028632 -0.771391 -1.384293 18 1 0 -1.830582 2.645433 0.320503 19 1 0 -2.912092 -0.103617 -1.953406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349047 0.000000 3 C 2.474535 1.475680 0.000000 4 C 2.880532 2.527619 1.487583 0.000000 5 C 2.439253 2.828163 2.525462 1.474899 0.000000 6 C 1.455912 2.434681 2.876045 2.472725 1.350035 7 H 4.603724 3.454382 2.141129 2.772055 4.221668 8 H 1.087962 2.134407 3.473914 3.967221 3.395936 9 H 2.131721 1.090900 2.189716 3.499219 3.916791 10 C 3.677638 2.443475 1.343197 2.486387 3.780049 11 C 4.220705 3.782294 2.487872 1.343525 2.442948 12 H 3.443299 3.918630 3.497512 2.187979 1.090906 13 H 2.183001 3.392329 3.964142 3.473104 2.136171 14 H 4.879798 4.664985 3.488532 2.138001 2.704389 15 S 3.323244 3.371344 3.254265 2.951834 2.764637 16 O 4.519178 4.400081 3.836294 3.222295 3.307920 17 O 2.829017 2.620912 2.907462 3.275148 3.323246 18 H 4.921203 4.222855 2.772999 2.140762 3.453526 19 H 4.044057 2.702021 2.136173 3.486460 4.661519 6 7 8 9 10 6 C 0.000000 7 H 4.919908 0.000000 8 H 2.184428 5.560912 0.000000 9 H 3.437951 3.721472 2.493166 0.000000 10 C 4.217769 1.080375 4.572983 2.641345 0.000000 11 C 3.674834 2.704881 5.306309 4.661449 2.945436 12 H 2.134067 4.926262 4.308910 5.006448 4.658185 13 H 1.089461 6.003216 2.461290 4.304167 5.304832 14 H 4.044346 3.728393 5.937999 5.615837 4.025797 15 S 3.020727 4.628277 4.023296 4.077687 4.160144 16 O 4.010545 4.649886 5.334276 5.130970 4.504078 17 O 3.185902 4.384820 3.372807 3.019784 3.681139 18 H 4.599682 2.087239 6.002981 4.929542 2.704060 19 H 4.874899 1.801551 4.761413 2.440318 1.080388 11 12 13 14 15 11 C 0.000000 12 H 2.638441 0.000000 13 H 4.570379 2.496409 0.000000 14 H 1.080440 2.439669 4.761614 0.000000 15 S 3.714529 3.209703 3.612493 4.104465 0.000000 16 O 3.457466 3.424926 4.609776 3.633384 1.412195 17 O 4.271582 4.094087 3.886706 4.930734 1.414264 18 H 1.080660 3.719024 5.557158 1.801212 4.376183 19 H 4.025717 5.612003 5.934497 5.106084 4.802758 16 17 18 19 16 O 0.000000 17 O 2.610891 0.000000 18 H 3.996864 4.770338 0.000000 19 H 5.273934 4.037216 3.727948 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2417671 0.9838964 0.8610849 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2335751363 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-exo-IRC-pm6.chk" B after Tr= -0.000256 -0.000080 0.000150 Rot= 1.000000 0.000068 0.000027 0.000070 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648922157347E-02 A.U. after 13 cycles NFock= 12 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=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.26D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.08D-07 Max=3.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.48D-08 Max=7.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.40D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.63D-09 Max=2.76D-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 -0.000830265 -0.000257900 0.000602409 2 6 -0.002257299 -0.000611362 0.001661984 3 6 -0.001289184 -0.000368429 0.000898374 4 6 -0.001114252 -0.000322537 0.000843186 5 6 -0.001589544 -0.000416133 0.001278317 6 6 -0.000463911 -0.000202077 0.000388448 7 1 0.000128628 0.000003661 -0.000081432 8 1 -0.000047098 -0.000014759 0.000037714 9 1 -0.000300713 -0.000056805 0.000261599 10 6 0.000220916 0.000059117 -0.000128113 11 6 0.000026046 -0.000061271 -0.000213250 12 1 -0.000188769 -0.000044847 0.000142263 13 1 0.000004150 -0.000007329 -0.000009878 14 1 0.000026446 0.000006306 -0.000045462 15 16 0.002955250 0.001241038 -0.003221191 16 8 0.001034834 0.000644100 0.000345403 17 8 0.003593032 0.000391512 -0.002674268 18 1 0.000068000 0.000001233 -0.000064302 19 1 0.000023734 0.000016481 -0.000021800 ------------------------------------------------------------------- Cartesian Forces: Max 0.003593032 RMS 0.001039574 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 = 0.000000083 at pt 69 Maximum DWI gradient std dev = 0.005671810 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 = 0.30519 NET REACTION COORDINATE UP TO THIS POINT = 4.88274 # 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 -0.495912 -2.082585 0.615901 2 6 0 -1.274466 -1.492420 -0.313934 3 6 0 -1.575822 -0.048305 -0.288171 4 6 0 -0.915454 0.762762 0.769588 5 6 0 0.005011 0.055051 1.678841 6 6 0 0.161181 -1.285043 1.642003 7 1 0 -2.694718 1.525081 -1.213990 8 1 0 -0.301148 -3.153013 0.608039 9 1 0 -1.718535 -2.064455 -1.129809 10 6 0 -2.426829 0.478886 -1.183809 11 6 0 -1.151256 2.074875 0.936593 12 1 0 0.511496 0.668525 2.425277 13 1 0 0.796852 -1.810327 2.353925 14 1 0 -0.676816 2.671970 1.701929 15 16 0 1.678349 0.168847 -0.550042 16 8 0 1.910539 1.560732 -0.591604 17 8 0 1.047319 -0.769321 -1.398266 18 1 0 -1.826029 2.646246 0.315252 19 1 0 -2.910496 -0.102607 -1.955263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348715 0.000000 3 C 2.474236 1.475448 0.000000 4 C 2.880214 2.527598 1.487538 0.000000 5 C 2.439314 2.828936 2.525639 1.474738 0.000000 6 C 1.456272 2.435113 2.876156 2.472601 1.349667 7 H 4.604183 3.454349 2.141171 2.771550 4.221136 8 H 1.088031 2.134233 3.473787 3.966959 3.395884 9 H 2.131347 1.090905 2.189425 3.499400 3.918090 10 C 3.678115 2.443496 1.343247 2.486081 3.779980 11 C 4.220994 3.782141 2.487609 1.343552 2.442861 12 H 3.443446 3.919518 3.497648 2.187779 1.090892 13 H 2.183138 3.392476 3.964212 3.473169 2.135975 14 H 4.880367 4.665086 3.488353 2.138056 2.704382 15 S 3.340027 3.396273 3.271905 2.970180 2.789432 16 O 4.530213 4.420757 3.851725 3.236640 3.324610 17 O 2.857113 2.662580 2.938204 3.301416 3.351803 18 H 4.921528 4.222398 2.772603 2.140812 3.453457 19 H 4.044924 2.702246 2.136235 3.486240 4.661732 6 7 8 9 10 6 C 0.000000 7 H 4.920330 0.000000 8 H 2.184522 5.561792 0.000000 9 H 3.438569 3.720859 2.492802 0.000000 10 C 4.218348 1.080370 4.573831 2.640678 0.000000 11 C 3.675479 2.703619 5.306735 4.661102 2.944550 12 H 2.133698 4.925217 4.308932 5.008079 4.657813 13 H 1.089419 6.003834 2.461001 4.304434 5.305486 14 H 4.045218 3.726911 5.938699 5.615838 4.024879 15 S 3.036553 4.626436 4.036622 4.106408 4.165366 16 O 4.018419 4.647261 5.343229 5.157696 4.509308 17 O 3.208496 4.393299 3.394940 3.065843 3.697799 18 H 4.600468 2.085716 6.003531 4.928535 2.702886 19 H 4.875826 1.801504 4.762792 2.439466 1.080375 11 12 13 14 15 11 C 0.000000 12 H 2.637943 0.000000 13 H 4.571514 2.496242 0.000000 14 H 1.080442 2.439080 4.763169 0.000000 15 S 3.721517 3.234771 3.623147 4.108991 0.000000 16 O 3.460393 3.443098 4.613077 3.631742 1.411731 17 O 4.286577 4.119950 3.901970 4.942301 1.413450 18 H 1.080670 3.718549 5.558483 1.801173 4.378002 19 H 4.024821 5.611934 5.935473 5.105160 4.806853 16 17 18 19 16 O 0.000000 17 O 2.612470 0.000000 18 H 3.995331 4.781042 0.000000 19 H 5.279076 4.052043 3.726594 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2391169 0.9755948 0.8554621 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7510607004 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-exo-IRC-pm6.chk" B after Tr= -0.000280 -0.000093 0.000171 Rot= 1.000000 0.000067 0.000024 0.000068 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.706056340863E-02 A.U. after 13 cycles NFock= 12 Conv=0.93D-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=1.45D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=7.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.12D-06 Max=5.75D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.03D-07 Max=3.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.36D-08 Max=7.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.36D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000856139 -0.000243931 0.000614861 2 6 -0.002017354 -0.000533310 0.001487135 3 6 -0.001161264 -0.000324461 0.000801051 4 6 -0.000999340 -0.000281822 0.000747528 5 6 -0.001388283 -0.000364283 0.001099109 6 6 -0.000503284 -0.000193022 0.000391529 7 1 0.000108858 -0.000002672 -0.000068868 8 1 -0.000057694 -0.000016029 0.000044412 9 1 -0.000262680 -0.000047859 0.000231926 10 6 0.000154580 0.000011608 -0.000082148 11 6 -0.000020268 -0.000074726 -0.000139036 12 1 -0.000159514 -0.000038700 0.000119644 13 1 -0.000006550 -0.000007820 -0.000002547 14 1 0.000020342 0.000002589 -0.000035760 15 16 0.002778612 0.001126759 -0.002947916 16 8 0.000949977 0.000581439 0.000297918 17 8 0.003349458 0.000397626 -0.002493801 18 1 0.000053195 -0.000000991 -0.000049583 19 1 0.000017348 0.000009604 -0.000015453 ------------------------------------------------------------------- Cartesian Forces: Max 0.003349458 RMS 0.000955489 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 = 0.000000075 at pt 69 Maximum DWI gradient std dev = 0.005555109 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30518 NET REACTION COORDINATE UP TO THIS POINT = 5.18792 # 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 -0.502661 -2.084546 0.620806 2 6 0 -1.289504 -1.496244 -0.302806 3 6 0 -1.584140 -0.050875 -0.281887 4 6 0 -0.922792 0.760359 0.775070 5 6 0 -0.005269 0.052396 1.686868 6 6 0 0.157159 -1.286493 1.645183 7 1 0 -2.686322 1.526845 -1.220366 8 1 0 -0.306899 -3.154851 0.612547 9 1 0 -1.742968 -2.070317 -1.112054 10 6 0 -2.426112 0.478896 -1.184572 11 6 0 -1.151628 2.074503 0.935818 12 1 0 0.498175 0.665484 2.435649 13 1 0 0.796099 -1.811452 2.354353 14 1 0 -0.675115 2.672446 1.699205 15 16 0 1.686326 0.171992 -0.558352 16 8 0 1.915946 1.564129 -0.589971 17 8 0 1.066371 -0.767044 -1.412542 18 1 0 -1.822260 2.646818 0.310863 19 1 0 -2.909332 -0.102066 -1.956691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348435 0.000000 3 C 2.473917 1.475242 0.000000 4 C 2.879894 2.527559 1.487495 0.000000 5 C 2.439345 2.829549 2.525766 1.474597 0.000000 6 C 1.456571 2.435465 2.876191 2.472447 1.349349 7 H 4.604392 3.454285 2.141203 2.771156 4.220670 8 H 1.088093 2.134095 3.473618 3.966688 3.395818 9 H 2.131048 1.090904 2.189189 3.499522 3.919116 10 C 3.678353 2.443475 1.343285 2.485838 3.779887 11 C 4.221146 3.781989 2.487390 1.343570 2.442772 12 H 3.443543 3.920204 3.497744 2.187618 1.090874 13 H 2.183242 3.392578 3.964206 3.473173 2.135803 14 H 4.880743 4.665137 3.488199 2.138094 2.704350 15 S 3.357684 3.421093 3.289688 2.988593 2.813683 16 O 4.541857 4.441087 3.867008 3.250818 3.340718 17 O 2.886550 2.704328 2.969256 3.327968 3.380271 18 H 4.921707 4.222012 2.772292 2.140854 3.453385 19 H 4.045463 2.702389 2.136286 3.486063 4.661861 6 7 8 9 10 6 C 0.000000 7 H 4.920531 0.000000 8 H 2.184594 5.562329 0.000000 9 H 3.439073 3.720379 2.492541 0.000000 10 C 4.218697 1.080364 4.574366 2.640157 0.000000 11 C 3.675924 2.702655 5.306997 4.660794 2.943862 12 H 2.133387 4.924369 4.308922 5.009344 4.657496 13 H 1.089379 6.004173 2.460734 4.304631 5.305876 14 H 4.045837 3.725755 5.939176 5.615807 4.024155 15 S 3.053048 4.625358 4.051153 4.134561 4.171150 16 O 4.026821 4.645391 5.353117 5.183572 4.514947 17 O 3.232054 4.402449 3.418841 3.111462 3.715074 18 H 4.601026 2.084612 6.003890 4.927712 2.702008 19 H 4.876446 1.801460 4.763731 2.438817 1.080363 11 12 13 14 15 11 C 0.000000 12 H 2.637552 0.000000 13 H 4.572365 2.496112 0.000000 14 H 1.080445 2.438618 4.764350 0.000000 15 S 3.729085 3.258724 3.634612 4.114030 0.000000 16 O 3.463888 3.460059 4.617103 3.630742 1.411301 17 O 4.302174 4.145305 3.918332 4.954375 1.412718 18 H 1.080676 3.718174 5.559480 1.801136 4.380693 19 H 4.024125 5.611852 5.936102 5.104431 4.811500 16 17 18 19 16 O 0.000000 17 O 2.613957 0.000000 18 H 3.994734 4.792574 0.000000 19 H 5.284641 4.067494 3.725572 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2366019 0.9671719 0.8497358 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2671065937 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-exo-IRC-pm6.chk" B after Tr= -0.000307 -0.000106 0.000195 Rot= 1.000000 0.000067 0.000021 0.000065 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758231522633E-02 A.U. after 13 cycles NFock= 12 Conv=0.95D-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=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.03D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.24D-08 Max=7.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.33D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.70D-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 -0.000871353 -0.000232644 0.000623605 2 6 -0.001799005 -0.000463448 0.001325017 3 6 -0.001040324 -0.000285644 0.000710925 4 6 -0.000891611 -0.000246874 0.000658740 5 6 -0.001208416 -0.000316721 0.000941487 6 6 -0.000534492 -0.000186574 0.000395848 7 1 0.000090748 -0.000007236 -0.000057398 8 1 -0.000066189 -0.000017091 0.000050118 9 1 -0.000228842 -0.000040290 0.000203911 10 6 0.000092358 -0.000024502 -0.000040907 11 6 -0.000064898 -0.000084321 -0.000074652 12 1 -0.000133278 -0.000032791 0.000099673 13 1 -0.000015780 -0.000008597 0.000004270 14 1 0.000014102 -0.000000336 -0.000026932 15 16 0.002615612 0.001020088 -0.002699731 16 8 0.000871843 0.000523711 0.000253045 17 8 0.003119055 0.000401747 -0.002320508 18 1 0.000039562 -0.000002685 -0.000036862 19 1 0.000010908 0.000004208 -0.000009649 ------------------------------------------------------------------- Cartesian Forces: Max 0.003119055 RMS 0.000878708 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 = 0.000000066 at pt 69 Maximum DWI gradient std dev = 0.005352186 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30518 NET REACTION COORDINATE UP TO THIS POINT = 5.49309 # 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 -0.510149 -2.086575 0.626202 2 6 0 -1.304141 -1.499900 -0.291964 3 6 0 -1.592281 -0.053346 -0.275795 4 6 0 -0.929944 0.758063 0.780350 5 6 0 -0.015042 0.049846 1.694383 6 6 0 0.152514 -1.288004 1.648691 7 1 0 -2.678781 1.528148 -1.226184 8 1 0 -0.314000 -3.156868 0.617967 9 1 0 -1.766244 -2.075816 -1.094982 10 6 0 -2.425807 0.478631 -1.185040 11 6 0 -1.152401 2.073988 0.935469 12 1 0 0.486015 0.662610 2.445001 13 1 0 0.794330 -1.812669 2.355418 14 1 0 -0.673899 2.672653 1.697048 15 16 0 1.694552 0.175110 -0.566673 16 8 0 1.921379 1.567492 -0.588462 17 8 0 1.085747 -0.764559 -1.427079 18 1 0 -1.819339 2.647148 0.307341 19 1 0 -2.908675 -0.101947 -1.957654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348199 0.000000 3 C 2.473585 1.475060 0.000000 4 C 2.879575 2.527504 1.487453 0.000000 5 C 2.439351 2.830028 2.525852 1.474473 0.000000 6 C 1.456819 2.435751 2.876166 2.472270 1.349076 7 H 4.604402 3.454197 2.141225 2.770856 4.220259 8 H 1.088149 2.133986 3.473421 3.966413 3.395741 9 H 2.130814 1.090898 2.188998 3.499591 3.919911 10 C 3.678400 2.443420 1.343314 2.485648 3.779778 11 C 4.221186 3.781836 2.487208 1.343580 2.442680 12 H 3.443601 3.920725 3.497805 2.187490 1.090856 13 H 2.183318 3.392645 3.964140 3.473129 2.135653 14 H 4.880960 4.665144 3.488066 2.138118 2.704296 15 S 3.376222 3.445763 3.307578 3.007039 2.837389 16 O 4.554112 4.461029 3.882098 3.264791 3.356242 17 O 2.917289 2.746047 3.000519 3.354717 3.408594 18 H 4.921766 4.221682 2.772052 2.140889 3.453310 19 H 4.045737 2.702466 2.136330 3.485923 4.661923 6 7 8 9 10 6 C 0.000000 7 H 4.920553 0.000000 8 H 2.184646 5.562594 0.000000 9 H 3.439480 3.720012 2.492365 0.000000 10 C 4.218859 1.080358 4.574649 2.639760 0.000000 11 C 3.676204 2.701947 5.307125 4.660515 2.943346 12 H 2.133127 4.923686 4.308885 5.010302 4.657226 13 H 1.089342 6.004284 2.460488 4.304771 5.306052 14 H 4.046245 3.724879 5.939466 5.615746 4.023598 15 S 3.070247 4.625117 4.066907 4.162077 4.177542 16 O 4.035789 4.644320 5.363950 5.208533 4.521012 17 O 3.256574 4.412316 3.444510 3.156507 3.732977 18 H 4.601396 2.083867 6.004093 4.927039 2.701383 19 H 4.876816 1.801419 4.764316 2.438341 1.080354 11 12 13 14 15 11 C 0.000000 12 H 2.637249 0.000000 13 H 4.572977 2.496016 0.000000 14 H 1.080447 2.438259 4.765214 0.000000 15 S 3.737287 3.281523 3.646956 4.119674 0.000000 16 O 3.468001 3.475769 4.621922 3.630483 1.410905 17 O 4.318366 4.170071 3.935828 4.966986 1.412062 18 H 1.080677 3.717881 5.560203 1.801102 4.384325 19 H 4.023599 5.611759 5.936447 5.103868 4.816772 16 17 18 19 16 O 0.000000 17 O 2.615343 0.000000 18 H 3.995134 4.804944 0.000000 19 H 5.290665 4.083622 3.724833 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2342138 0.9586412 0.8439097 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7820759272 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-exo-IRC-pm6.chk" B after Tr= -0.000336 -0.000118 0.000219 Rot= 1.000000 0.000065 0.000019 0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.805920613834E-02 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=7.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.92D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.13D-08 Max=7.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000875156 -0.000222881 0.000627062 2 6 -0.001600839 -0.000401466 0.001176011 3 6 -0.000927871 -0.000251660 0.000628797 4 6 -0.000792687 -0.000217124 0.000578138 5 6 -0.001049989 -0.000274190 0.000804907 6 6 -0.000557107 -0.000181522 0.000399926 7 1 0.000074423 -0.000010279 -0.000047101 8 1 -0.000072524 -0.000017782 0.000054603 9 1 -0.000198906 -0.000033956 0.000177838 10 6 0.000036103 -0.000050651 -0.000005106 11 6 -0.000105925 -0.000090418 -0.000020337 12 1 -0.000110324 -0.000027387 0.000082350 13 1 -0.000023513 -0.000009484 0.000010424 14 1 0.000008065 -0.000002513 -0.000019129 15 16 0.002464598 0.000921562 -0.002475941 16 8 0.000800609 0.000470626 0.000211231 17 8 0.002898822 0.000402903 -0.002152974 18 1 0.000027380 -0.000003932 -0.000026121 19 1 0.000004841 0.000000155 -0.000004578 ------------------------------------------------------------------- Cartesian Forces: Max 0.002898822 RMS 0.000808620 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 = 0.000000058 at pt 68 Maximum DWI gradient std dev = 0.005085504 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30517 NET REACTION COORDINATE UP TO THIS POINT = 5.79827 # 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 -0.518338 -2.088677 0.632079 2 6 0 -1.318341 -1.503385 -0.281446 3 6 0 -1.600214 -0.055718 -0.269916 4 6 0 -0.936889 0.755870 0.785415 5 6 0 -0.024316 0.047405 1.701407 6 6 0 0.147254 -1.289586 1.652547 7 1 0 -2.672133 1.529036 -1.231402 8 1 0 -0.322392 -3.159063 0.624286 9 1 0 -1.788314 -2.080949 -1.078679 10 6 0 -2.425932 0.478126 -1.185204 11 6 0 -1.153604 2.073335 0.935540 12 1 0 0.475010 0.659924 2.453351 13 1 0 0.791537 -1.814001 2.357158 14 1 0 -0.673239 2.672610 1.695469 15 16 0 1.703034 0.178193 -0.575009 16 8 0 1.926839 1.570812 -0.587095 17 8 0 1.105388 -0.761867 -1.441820 18 1 0 -1.817301 2.647241 0.304667 19 1 0 -2.908572 -0.102196 -1.958142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347998 0.000000 3 C 2.473252 1.474898 0.000000 4 C 2.879261 2.527436 1.487413 0.000000 5 C 2.439337 2.830399 2.525907 1.474366 0.000000 6 C 1.457023 2.435982 2.876098 2.472079 1.348839 7 H 4.604263 3.454091 2.141240 2.770633 4.219898 8 H 1.088201 2.133901 3.473208 3.966140 3.395656 9 H 2.130632 1.090888 2.188845 3.499616 3.920518 10 C 3.678303 2.443342 1.343336 2.485504 3.779657 11 C 4.221137 3.781682 2.487057 1.343584 2.442589 12 H 3.443628 3.921112 3.497839 2.187389 1.090836 13 H 2.183373 3.392683 3.964032 3.473049 2.135522 14 H 4.881050 4.665113 3.487949 2.138130 2.704226 15 S 3.395622 3.470243 3.325544 3.025501 2.860579 16 O 4.566961 4.480547 3.896961 3.278544 3.371204 17 O 2.949231 2.787611 3.031879 3.381567 3.436718 18 H 4.921730 4.221396 2.771869 2.140918 3.453234 19 H 4.045809 2.702494 2.136368 3.485816 4.661932 6 7 8 9 10 6 C 0.000000 7 H 4.920441 0.000000 8 H 2.184682 5.562655 0.000000 9 H 3.439808 3.719738 2.492257 0.000000 10 C 4.218877 1.080352 4.574743 2.639464 0.000000 11 C 3.676353 2.701449 5.307145 4.660259 2.942969 12 H 2.132908 4.923136 4.308827 5.011013 4.656994 13 H 1.089306 6.004221 2.460260 4.304866 5.306061 14 H 4.046486 3.724233 5.939607 5.615658 4.023179 15 S 3.088176 4.625766 4.083862 4.188904 4.184574 16 O 4.045342 4.644074 5.375705 5.232530 4.527506 17 O 3.282014 4.422915 3.471872 3.200837 3.751487 18 H 4.601615 2.083417 6.004171 4.926486 2.700963 19 H 4.876991 1.801380 4.764629 2.438010 1.080346 11 12 13 14 15 11 C 0.000000 12 H 2.637018 0.000000 13 H 4.573396 2.495946 0.000000 14 H 1.080450 2.437984 4.765824 0.000000 15 S 3.746159 3.303191 3.660227 4.125998 0.000000 16 O 3.472762 3.490249 4.627580 3.631041 1.410540 17 O 4.335119 4.194189 3.954456 4.980133 1.411473 18 H 1.080676 3.717655 5.560704 1.801070 4.388939 19 H 4.023213 5.611659 5.936572 5.103443 4.822715 16 17 18 19 16 O 0.000000 17 O 2.616626 0.000000 18 H 3.996564 4.818126 0.000000 19 H 5.297162 4.100442 3.724322 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2319438 0.9500206 0.8379904 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2965070760 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-exo-IRC-pm6.chk" B after Tr= -0.000366 -0.000128 0.000243 Rot= 1.000000 0.000064 0.000016 0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849554452856E-02 A.U. after 13 cycles NFock= 12 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=1.45D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.17D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.87D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.03D-08 Max=7.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.26D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000867531 -0.000213595 0.000624106 2 6 -0.001421619 -0.000347032 0.001040344 3 6 -0.000824913 -0.000222099 0.000555019 4 6 -0.000703587 -0.000191880 0.000506471 5 6 -0.000912654 -0.000237102 0.000688510 6 6 -0.000571116 -0.000176760 0.000402572 7 1 0.000059957 -0.000012080 -0.000038011 8 1 -0.000076717 -0.000017992 0.000057719 9 1 -0.000172560 -0.000028697 0.000153952 10 6 -0.000012868 -0.000068453 0.000024863 11 6 -0.000141802 -0.000093516 0.000024128 12 1 -0.000090766 -0.000022674 0.000067605 13 1 -0.000029764 -0.000010324 0.000015775 14 1 0.000002497 -0.000004052 -0.000012410 15 16 0.002324218 0.000831403 -0.002274988 16 8 0.000736133 0.000421860 0.000172618 17 8 0.002686778 0.000400559 -0.001990686 18 1 0.000016867 -0.000004811 -0.000017261 19 1 -0.000000552 -0.000002752 -0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.002686778 RMS 0.000744573 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 = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.004784500 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30518 NET REACTION COORDINATE UP TO THIS POINT = 6.10344 # 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 -0.527167 -2.090851 0.638405 2 6 0 -1.332077 -1.506702 -0.271283 3 6 0 -1.607922 -0.057992 -0.264261 4 6 0 -0.943625 0.753775 0.790267 5 6 0 -0.033121 0.045070 1.707979 6 6 0 0.141399 -1.291245 1.656765 7 1 0 -2.666392 1.529558 -1.236000 8 1 0 -0.331972 -3.161428 0.631450 9 1 0 -1.809155 -2.085722 -1.063207 10 6 0 -2.426493 0.477417 -1.185063 11 6 0 -1.155249 2.072557 0.936015 12 1 0 0.465096 0.657428 2.460760 13 1 0 0.787736 -1.815459 2.359589 14 1 0 -0.673178 2.672341 1.694464 15 16 0 1.711775 0.181233 -0.583370 16 8 0 1.932329 1.574082 -0.585886 17 8 0 1.125215 -0.758978 -1.456702 18 1 0 -1.816142 2.647108 0.302795 19 1 0 -2.909038 -0.102755 -1.958163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347829 0.000000 3 C 2.472925 1.474755 0.000000 4 C 2.878957 2.527358 1.487375 0.000000 5 C 2.439309 2.830682 2.525936 1.474271 0.000000 6 C 1.457191 2.436169 2.876001 2.471882 1.348635 7 H 4.604024 3.453976 2.141249 2.770474 4.219578 8 H 1.088248 2.133836 3.472991 3.965873 3.395564 9 H 2.130493 1.090876 2.188721 3.499607 3.920975 10 C 3.678107 2.443249 1.343352 2.485397 3.779530 11 C 4.221022 3.781525 2.486929 1.343583 2.442500 12 H 3.443632 3.921396 3.497852 2.187309 1.090816 13 H 2.183411 3.392701 3.963894 3.472944 2.135408 14 H 4.881043 4.665052 3.487846 2.138133 2.704147 15 S 3.415840 3.494505 3.343569 3.043983 2.883311 16 O 4.580365 4.499617 3.911583 3.292083 3.385659 17 O 2.982235 2.828886 3.063223 3.408429 3.464598 18 H 4.921620 4.221140 2.771727 2.140941 3.453159 19 H 4.045738 2.702487 2.136400 3.485736 4.661904 6 7 8 9 10 6 C 0.000000 7 H 4.920234 0.000000 8 H 2.184704 5.562574 0.000000 9 H 3.440072 3.719537 2.492203 0.000000 10 C 4.218793 1.080345 4.574705 2.639249 0.000000 11 C 3.676404 2.701120 5.307084 4.660018 2.942704 12 H 2.132725 4.922688 4.308753 5.011529 4.656792 13 H 1.089272 6.004031 2.460049 4.304929 5.305949 14 H 4.046600 3.723772 5.939636 5.615546 4.022870 15 S 3.106843 4.627338 4.101959 4.215006 4.192258 16 O 4.055491 4.644660 5.388322 5.255540 4.534425 17 O 3.308304 4.434230 3.500790 3.244320 3.770556 18 H 4.601720 2.083203 6.004154 4.926021 2.700705 19 H 4.877025 1.801344 4.764750 2.437795 1.080339 11 12 13 14 15 11 C 0.000000 12 H 2.636846 0.000000 13 H 4.573666 2.495897 0.000000 14 H 1.080453 2.437776 4.766237 0.000000 15 S 3.755725 3.323807 3.674456 4.133055 0.000000 16 O 3.478189 3.503580 4.634102 3.632469 1.410205 17 O 4.352379 4.217638 3.974181 4.993798 1.410943 18 H 1.080673 3.717483 5.561033 1.801040 4.394545 19 H 4.022937 5.611553 5.936537 5.103127 4.829350 16 17 18 19 16 O 0.000000 17 O 2.617809 0.000000 18 H 3.999022 4.832063 0.000000 19 H 5.304126 4.117923 3.723989 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2297821 0.9413292 0.8319873 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.8110233253 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-exo-IRC-pm6.chk" B after Tr= -0.000397 -0.000136 0.000266 Rot= 1.000000 0.000062 0.000014 0.000057 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.889518072756E-02 A.U. after 13 cycles NFock= 12 Conv=0.88D-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=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.83D-07 Max=3.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.93D-08 Max=7.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.60D-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 -0.000849127 -0.000204005 0.000614203 2 6 -0.001260193 -0.000299710 0.000918004 3 6 -0.000731995 -0.000196464 0.000489567 4 6 -0.000624773 -0.000170442 0.000443966 5 6 -0.000795602 -0.000205520 0.000591086 6 6 -0.000576860 -0.000171424 0.000402909 7 1 0.000047381 -0.000012920 -0.000030136 8 1 -0.000078863 -0.000017689 0.000059411 9 1 -0.000149475 -0.000024355 0.000132417 10 6 -0.000053818 -0.000079560 0.000049021 11 6 -0.000171468 -0.000094187 0.000059339 12 1 -0.000074584 -0.000018752 0.000055337 13 1 -0.000034607 -0.000010995 0.000020244 14 1 -0.000002421 -0.000005062 -0.000006774 15 16 0.002193373 0.000749496 -0.002094745 16 8 0.000678046 0.000377132 0.000137133 17 8 0.002481930 0.000394571 -0.001833917 18 1 0.000008130 -0.000005396 -0.000010142 19 1 -0.000005073 -0.000004719 0.000003075 ------------------------------------------------------------------- Cartesian Forces: Max 0.002481930 RMS 0.000685934 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 = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.004477999 at pt 71 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 = 0.30518 NET REACTION COORDINATE UP TO THIS POINT = 6.40862 # 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 -0.536558 -2.093089 0.645138 2 6 0 -1.345333 -1.509855 -0.261493 3 6 0 -1.615399 -0.060173 -0.258832 4 6 0 -0.950162 0.751768 0.794918 5 6 0 -0.041511 0.042833 1.714156 6 6 0 0.134980 -1.292982 1.661344 7 1 0 -2.661547 1.529762 -1.239977 8 1 0 -0.342598 -3.163940 0.639378 9 1 0 -1.828768 -2.090148 -1.048598 10 6 0 -2.427479 0.476538 -1.184627 11 6 0 -1.157334 2.071667 0.936870 12 1 0 0.456162 0.655116 2.467329 13 1 0 0.782966 -1.817048 2.362708 14 1 0 -0.673734 2.671874 1.694013 15 16 0 1.720783 0.184226 -0.591766 16 8 0 1.937855 1.577294 -0.584851 17 8 0 1.145145 -0.755906 -1.471655 18 1 0 -1.815826 2.646769 0.301660 19 1 0 -2.910059 -0.103568 -1.957745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347685 0.000000 3 C 2.472611 1.474626 0.000000 4 C 2.878665 2.527272 1.487339 0.000000 5 C 2.439269 2.830898 2.525949 1.474189 0.000000 6 C 1.457330 2.436321 2.875886 2.471685 1.348458 7 H 4.603724 3.453856 2.141253 2.770363 4.219294 8 H 1.088291 2.133786 3.472776 3.965614 3.395467 9 H 2.130388 1.090863 2.188619 3.499569 3.921314 10 C 3.677852 2.443148 1.343364 2.485320 3.779403 11 C 4.220860 3.781365 2.486819 1.343579 2.442417 12 H 3.443618 3.921601 3.497850 2.187246 1.090797 13 H 2.183436 3.392706 3.963740 3.472824 2.135308 14 H 4.880966 4.664966 3.487753 2.138128 2.704065 15 S 3.436813 3.518530 3.361649 3.062506 2.905675 16 O 4.594268 4.518227 3.925964 3.305434 3.399690 17 O 3.016123 2.869741 3.094445 3.435222 3.492210 18 H 4.921458 4.220904 2.771616 2.140959 3.453088 19 H 4.045578 2.702459 2.136430 3.485678 4.661852 6 7 8 9 10 6 C 0.000000 7 H 4.919970 0.000000 8 H 2.184716 5.562404 0.000000 9 H 3.440285 3.719394 2.492186 0.000000 10 C 4.218642 1.080339 4.574582 2.639097 0.000000 11 C 3.676384 2.700922 5.306965 4.659786 2.942525 12 H 2.132570 4.922319 4.308667 5.011897 4.656614 13 H 1.089240 6.003761 2.459854 4.304968 5.305759 14 H 4.046624 3.723455 5.939582 5.615413 4.022647 15 S 3.126247 4.629844 4.121101 4.240375 4.200595 16 O 4.066231 4.646068 5.401713 5.277559 4.541754 17 O 3.335352 4.446218 3.531072 3.286843 3.790112 18 H 4.601740 2.083169 6.004065 4.925621 2.700569 19 H 4.876964 1.801309 4.764744 2.437671 1.080332 11 12 13 14 15 11 C 0.000000 12 H 2.636719 0.000000 13 H 4.573825 2.495865 0.000000 14 H 1.080455 2.437621 4.766503 0.000000 15 S 3.765994 3.343511 3.689650 4.140880 0.000000 16 O 3.484283 3.515910 4.641490 3.634793 1.409895 17 O 4.370077 4.240433 3.994939 5.007939 1.410465 18 H 1.080669 3.717354 5.561231 1.801013 4.401128 19 H 4.022746 5.611446 5.936393 5.102897 4.836674 16 17 18 19 16 O 0.000000 17 O 2.618899 0.000000 18 H 4.002474 4.846668 0.000000 19 H 5.311535 4.136002 3.723790 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2277188 0.9325864 0.8259110 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3262392618 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-exo-IRC-pm6.chk" B after Tr= -0.000425 -0.000144 0.000288 Rot= 1.000000 0.000060 0.000012 0.000054 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.926151241424E-02 A.U. after 13 cycles NFock= 12 Conv=0.90D-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=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.79D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.84D-08 Max=7.14D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.20D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-09 Max=2.55D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000821141 -0.000193644 0.000597428 2 6 -0.001115383 -0.000258950 0.000808668 3 6 -0.000649223 -0.000174254 0.000432125 4 6 -0.000556197 -0.000152133 0.000390463 5 6 -0.000697592 -0.000179169 0.000511118 6 6 -0.000575038 -0.000165021 0.000400466 7 1 0.000036642 -0.000013064 -0.000023419 8 1 -0.000079132 -0.000016913 0.000059719 9 1 -0.000129323 -0.000020780 0.000113294 10 6 -0.000086530 -0.000085492 0.000067677 11 6 -0.000194442 -0.000092966 0.000086127 12 1 -0.000061600 -0.000015626 0.000045387 13 1 -0.000038142 -0.000011423 0.000023796 14 1 -0.000006579 -0.000005663 -0.000002165 15 16 0.002071141 0.000675493 -0.001932902 16 8 0.000625826 0.000336156 0.000104609 17 8 0.002284155 0.000385141 -0.001683448 18 1 0.000001190 -0.000005746 -0.000004606 19 1 -0.000008632 -0.000005945 0.000005663 ------------------------------------------------------------------- Cartesian Forces: Max 0.002284155 RMS 0.000632134 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 = 0.000000043 at pt 68 Maximum DWI gradient std dev = 0.004189194 at pt 71 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 = 0.30519 NET REACTION COORDINATE UP TO THIS POINT = 6.71381 # 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 -0.546420 -2.095378 0.652220 2 6 0 -1.358100 -1.512853 -0.252084 3 6 0 -1.622649 -0.062268 -0.253619 4 6 0 -0.956525 0.749839 0.799395 5 6 0 -0.049560 0.040684 1.720010 6 6 0 0.128035 -1.294792 1.666280 7 1 0 -2.657564 1.529696 -1.243347 8 1 0 -0.354104 -3.166572 0.647960 9 1 0 -1.847177 -2.094246 -1.034862 10 6 0 -2.428867 0.475520 -1.183912 11 6 0 -1.159840 2.070678 0.938074 12 1 0 0.448052 0.652969 2.473192 13 1 0 0.777282 -1.818763 2.366501 14 1 0 -0.674904 2.671236 1.694086 15 16 0 1.730061 0.187168 -0.600214 16 8 0 1.943426 1.580442 -0.584006 17 8 0 1.165092 -0.752665 -1.486619 18 1 0 -1.816283 2.646247 0.301180 19 1 0 -2.911596 -0.104581 -1.956932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347563 0.000000 3 C 2.472316 1.474511 0.000000 4 C 2.878385 2.527181 1.487306 0.000000 5 C 2.439222 2.831061 2.525949 1.474116 0.000000 6 C 1.457444 2.436446 2.875765 2.471493 1.348304 7 H 4.603397 3.453738 2.141252 2.770290 4.219043 8 H 1.088330 2.133747 3.472572 3.965365 3.395369 9 H 2.130309 1.090851 2.188535 3.499511 3.921565 10 C 3.677568 2.443046 1.343373 2.485267 3.779279 11 C 4.220665 3.781201 2.486722 1.343572 2.442339 12 H 3.443591 3.921747 3.497837 2.187194 1.090777 13 H 2.183451 3.392702 3.963580 3.472697 2.135219 14 H 4.880840 4.664862 3.487667 2.138118 2.703984 15 S 3.458464 3.542317 3.379794 3.081112 2.927789 16 O 4.608604 4.536377 3.940119 3.318647 3.413405 17 O 3.050702 2.910062 3.125449 3.461883 3.519552 18 H 4.921259 4.220681 2.771525 2.140974 3.453020 19 H 4.045368 2.702422 2.136457 3.485638 4.661786 6 7 8 9 10 6 C 0.000000 7 H 4.919677 0.000000 8 H 2.184718 5.562185 0.000000 9 H 3.440459 3.719293 2.492196 0.000000 10 C 4.218454 1.080333 4.574412 2.638992 0.000000 11 C 3.676316 2.700822 5.306804 4.659560 2.942412 12 H 2.132438 4.922008 4.308575 5.012156 4.656454 13 H 1.089209 6.003444 2.459676 4.304991 5.305522 14 H 4.046587 3.723247 5.939469 5.615265 4.022490 15 S 3.146377 4.633277 4.141167 4.265021 4.209577 16 O 4.077548 4.648270 5.415766 5.298610 4.549471 17 O 3.363058 4.458817 3.562490 3.328316 3.810067 18 H 4.601702 2.083268 6.003923 4.925265 2.700521 19 H 4.876846 1.801276 4.764663 2.437614 1.080326 11 12 13 14 15 11 C 0.000000 12 H 2.636627 0.000000 13 H 4.573904 2.495843 0.000000 14 H 1.080456 2.437507 4.766663 0.000000 15 S 3.776965 3.362491 3.705799 4.149489 0.000000 16 O 3.491034 3.527437 4.649728 3.638020 1.409609 17 O 4.388132 4.262635 4.016652 5.022506 1.410032 18 H 1.080663 3.717258 5.561335 1.800988 4.408643 19 H 4.022619 5.611338 5.936186 5.102733 4.844665 16 17 18 19 16 O 0.000000 17 O 2.619904 0.000000 18 H 4.006857 4.861833 0.000000 19 H 5.319348 4.154587 3.723686 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2257438 0.9238096 0.8197722 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8426858971 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-exo-IRC-pm6.chk" B after Tr= -0.000452 -0.000149 0.000308 Rot= 1.000000 0.000057 0.000010 0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.959752595259E-02 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.45D-06 Max=5.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.75D-08 Max=7.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000785106 -0.000182339 0.000574416 2 6 -0.000985969 -0.000224071 0.000711692 3 6 -0.000576306 -0.000154993 0.000382220 4 6 -0.000497419 -0.000136391 0.000345451 5 6 -0.000616981 -0.000157519 0.000446797 6 6 -0.000566639 -0.000157406 0.000395139 7 1 0.000027644 -0.000012728 -0.000017785 8 1 -0.000077762 -0.000015767 0.000058767 9 1 -0.000111768 -0.000017836 0.000096536 10 6 -0.000111280 -0.000087586 0.000081371 11 6 -0.000210716 -0.000090315 0.000105484 12 1 -0.000051524 -0.000013227 0.000037578 13 1 -0.000040508 -0.000011577 0.000026457 14 1 -0.000009942 -0.000005954 0.000001497 15 16 0.001956722 0.000608880 -0.001787168 16 8 0.000578878 0.000298671 0.000074846 17 8 0.002093950 0.000372685 -0.001540345 18 1 -0.000004050 -0.000005909 -0.000000458 19 1 -0.000011226 -0.000006617 0.000007506 ------------------------------------------------------------------- Cartesian Forces: Max 0.002093950 RMS 0.000582694 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.003931067 at pt 71 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 = 0.30519 NET REACTION COORDINATE UP TO THIS POINT = 7.01900 # 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 -0.556653 -2.097702 0.659589 2 6 0 -1.370383 -1.515703 -0.243055 3 6 0 -1.629687 -0.064286 -0.248603 4 6 0 -0.962751 0.747976 0.803733 5 6 0 -0.057358 0.038607 1.725625 6 6 0 0.120608 -1.296670 1.671560 7 1 0 -2.654397 1.529401 -1.246138 8 1 0 -0.366305 -3.169290 0.657073 9 1 0 -1.864423 -2.098039 -1.021988 10 6 0 -2.430627 0.474394 -1.182941 11 6 0 -1.162740 2.069607 0.939594 12 1 0 0.440578 0.650958 2.478510 13 1 0 0.770749 -1.820596 2.370937 14 1 0 -0.676666 2.670453 1.694646 15 16 0 1.739617 0.190056 -0.608728 16 8 0 1.949052 1.583520 -0.583367 17 8 0 1.184971 -0.749270 -1.501539 18 1 0 -1.817421 2.645573 0.301257 19 1 0 -2.913590 -0.105749 -1.955774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347459 0.000000 3 C 2.472043 1.474408 0.000000 4 C 2.878120 2.527087 1.487274 0.000000 5 C 2.439168 2.831186 2.525941 1.474051 0.000000 6 C 1.457539 2.436551 2.875644 2.471309 1.348168 7 H 4.603065 3.453625 2.141249 2.770246 4.218821 8 H 1.088365 2.133717 3.472381 3.965126 3.395269 9 H 2.130250 1.090838 2.188464 3.499438 3.921749 10 C 3.677278 2.442947 1.343380 2.485233 3.779163 11 C 4.220451 3.781034 2.486634 1.343563 2.442268 12 H 3.443555 3.921851 3.497816 2.187150 1.090757 13 H 2.183460 3.392692 3.963421 3.472566 2.135140 14 H 4.880681 4.664743 3.487587 2.138104 2.703908 15 S 3.480707 3.565870 3.398028 3.099857 2.949790 16 O 4.623298 4.554079 3.954075 3.331783 3.426934 17 O 3.085773 2.949751 3.156161 3.488371 3.546648 18 H 4.921036 4.220466 2.771448 2.140985 3.452957 19 H 4.045139 2.702381 2.136483 3.485613 4.661716 6 7 8 9 10 6 C 0.000000 7 H 4.919379 0.000000 8 H 2.184714 5.561948 0.000000 9 H 3.440602 3.719223 2.492224 0.000000 10 C 4.218251 1.080328 4.574221 2.638920 0.000000 11 C 3.676217 2.700794 5.306615 4.659338 2.942346 12 H 2.132323 4.921742 4.308478 5.012335 4.656310 13 H 1.089179 6.003111 2.459512 4.305003 5.305265 14 H 4.046510 3.723121 5.939316 5.615103 4.022383 15 S 3.167216 4.637617 4.162015 4.288971 4.219183 16 O 4.089424 4.651229 5.430356 5.318727 4.557547 17 O 3.391322 4.471948 3.594796 3.368672 3.830327 18 H 4.601626 2.083459 6.003746 4.924940 2.700534 19 H 4.876699 1.801245 4.764546 2.437606 1.080319 11 12 13 14 15 11 C 0.000000 12 H 2.636562 0.000000 13 H 4.573926 2.495829 0.000000 14 H 1.080457 2.437425 4.766750 0.000000 15 S 3.788627 3.380973 3.722880 4.158885 0.000000 16 O 3.498420 3.538398 4.658789 3.642137 1.409342 17 O 4.406466 4.284338 4.039231 5.037439 1.409637 18 H 1.080656 3.717187 5.561372 1.800964 4.417030 19 H 4.022537 5.611232 5.935948 5.102616 4.853285 16 17 18 19 16 O 0.000000 17 O 2.620833 0.000000 18 H 4.012086 4.877437 0.000000 19 H 5.327515 4.173566 3.723647 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2238468 0.9150137 0.8135815 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.3607709869 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-exo-IRC-pm6.chk" B after Tr= -0.000477 -0.000153 0.000326 Rot= 1.000000 0.000055 0.000010 0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.990586067672E-02 A.U. after 13 cycles NFock= 12 Conv=0.91D-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=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.36D-06 Max=4.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.31D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.67D-08 Max=6.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.16D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.11D-09 Max=2.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000742804 -0.000170179 0.000546210 2 6 -0.000870623 -0.000194340 0.000626165 3 6 -0.000512605 -0.000138230 0.000339196 4 6 -0.000447657 -0.000122740 0.000308168 5 6 -0.000551828 -0.000139869 0.000396154 6 6 -0.000552831 -0.000148718 0.000387172 7 1 0.000020228 -0.000012095 -0.000013119 8 1 -0.000075022 -0.000014383 0.000056739 9 1 -0.000096507 -0.000015408 0.000082017 10 6 -0.000128739 -0.000086947 0.000090796 11 6 -0.000220727 -0.000086607 0.000118497 12 1 -0.000043990 -0.000011431 0.000031692 13 1 -0.000041873 -0.000011469 0.000028306 14 1 -0.000012533 -0.000006018 0.000004325 15 16 0.001849367 0.000549016 -0.001655482 16 8 0.000536609 0.000264466 0.000047693 17 8 0.001912197 0.000357751 -0.001405710 18 1 -0.000007744 -0.000005915 0.000002489 19 1 -0.000012917 -0.000006884 0.000008693 ------------------------------------------------------------------- Cartesian Forces: Max 0.001912197 RMS 0.000537225 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 = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.003708822 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30520 NET REACTION COORDINATE UP TO THIS POINT = 7.32420 # 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 -0.567156 -2.100044 0.667179 2 6 0 -1.382185 -1.518414 -0.234398 3 6 0 -1.636534 -0.066234 -0.243759 4 6 0 -0.968882 0.746168 0.807972 5 6 0 -0.065003 0.036587 1.731093 6 6 0 0.112742 -1.298603 1.677169 7 1 0 -2.651986 1.528917 -1.248384 8 1 0 -0.379012 -3.172055 0.666582 9 1 0 -1.880554 -2.101551 -1.009951 10 6 0 -2.432719 0.473182 -1.181737 11 6 0 -1.165999 2.068470 0.941394 12 1 0 0.433534 0.649051 2.483460 13 1 0 0.763438 -1.822531 2.375985 14 1 0 -0.678986 2.669551 1.695652 15 16 0 1.749459 0.192887 -0.617325 16 8 0 1.954744 1.586523 -0.582951 17 8 0 1.204706 -0.745738 -1.516372 18 1 0 -1.819132 2.644776 0.301793 19 1 0 -2.915969 -0.107032 -1.954328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347370 0.000000 3 C 2.471792 1.474316 0.000000 4 C 2.877869 2.526992 1.487244 0.000000 5 C 2.439111 2.831281 2.525930 1.473993 0.000000 6 C 1.457617 2.436639 2.875528 2.471134 1.348048 7 H 4.602744 3.453518 2.141243 2.770222 4.218627 8 H 1.088397 2.133694 3.472205 3.964898 3.395169 9 H 2.130207 1.090826 2.188403 3.499356 3.921885 10 C 3.676997 2.442852 1.343385 2.485213 3.779057 11 C 4.220226 3.780868 2.486554 1.343554 2.442204 12 H 3.443513 3.921925 3.497791 2.187113 1.090737 13 H 2.183463 3.392680 3.963269 3.472436 2.135069 14 H 4.880502 4.664616 3.487512 2.138088 2.703836 15 S 3.503453 3.589203 3.416379 3.118809 2.971830 16 O 4.638273 4.571348 3.967863 3.344915 3.440419 17 O 3.121143 2.988728 3.186521 3.514662 3.573546 18 H 4.920799 4.220258 2.771379 2.140993 3.452899 19 H 4.044912 2.702342 2.136507 3.485599 4.661648 6 7 8 9 10 6 C 0.000000 7 H 4.919090 0.000000 8 H 2.184704 5.561712 0.000000 9 H 3.440722 3.719174 2.492262 0.000000 10 C 4.218049 1.080322 4.574030 2.638872 0.000000 11 C 3.676101 2.700815 5.306409 4.659121 2.942314 12 H 2.132222 4.921509 4.308380 5.012458 4.656179 13 H 1.089151 6.002780 2.459363 4.305009 5.305007 14 H 4.046409 3.723053 5.939136 5.614933 4.022312 15 S 3.188744 4.642836 4.183496 4.312261 4.229390 16 O 4.101837 4.654899 5.445348 5.337951 4.565950 17 O 3.420051 4.485526 3.627735 3.407861 3.850793 18 H 4.601525 2.083707 6.003544 4.924638 2.700587 19 H 4.876546 1.801214 4.764419 2.437630 1.080312 11 12 13 14 15 11 C 0.000000 12 H 2.636516 0.000000 13 H 4.573911 2.495818 0.000000 14 H 1.080457 2.437368 4.766785 0.000000 15 S 3.800961 3.399207 3.740862 4.169061 0.000000 16 O 3.506413 3.549057 4.668636 3.647124 1.409093 17 O 4.425000 4.305671 4.062591 5.052682 1.409276 18 H 1.080649 3.717134 5.561364 1.800942 4.426214 19 H 4.022488 5.611131 5.935703 5.102535 4.862483 16 17 18 19 16 O 0.000000 17 O 2.621693 0.000000 18 H 4.018060 4.893353 0.000000 19 H 5.335977 4.192817 3.723651 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2220174 0.9062110 0.8073489 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8807700018 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-exo-IRC-pm6.chk" B after Tr= -0.000498 -0.000156 0.000343 Rot= 1.000000 0.000052 0.000009 0.000045 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101888811462E-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=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=7.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=3.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.58D-08 Max=6.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.14D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000696053 -0.000157405 0.000514117 2 6 -0.000767990 -0.000169035 0.000551010 3 6 -0.000457240 -0.000123554 0.000302321 4 6 -0.000405882 -0.000110806 0.000277707 5 6 -0.000500035 -0.000125451 0.000357138 6 6 -0.000534894 -0.000139272 0.000377032 7 1 0.000014201 -0.000011284 -0.000009290 8 1 -0.000071207 -0.000012894 0.000053867 9 1 -0.000083228 -0.000013398 0.000069521 10 6 -0.000139836 -0.000084448 0.000096691 11 6 -0.000225210 -0.000082129 0.000126271 12 1 -0.000038588 -0.000010098 0.000027490 13 1 -0.000042417 -0.000011141 0.000029455 14 1 -0.000014431 -0.000005919 0.000006441 15 16 0.001748351 0.000495288 -0.001536107 16 8 0.000498447 0.000233244 0.000023037 17 8 0.001739942 0.000340974 -0.001280468 18 1 -0.000010109 -0.000005797 0.000004430 19 1 -0.000013820 -0.000006876 0.000009337 ------------------------------------------------------------------- Cartesian Forces: Max 0.001748351 RMS 0.000495428 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 = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003521591 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30520 NET REACTION COORDINATE UP TO THIS POINT = 7.62940 # 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 -0.577831 -2.102385 0.674922 2 6 0 -1.393516 -1.520996 -0.226101 3 6 0 -1.643212 -0.068121 -0.239062 4 6 0 -0.974966 0.744406 0.812157 5 6 0 -0.072601 0.034610 1.736511 6 6 0 0.104475 -1.300581 1.683094 7 1 0 -2.650273 1.528274 -1.250120 8 1 0 -0.392034 -3.174834 0.676352 9 1 0 -1.895615 -2.104806 -0.998720 10 6 0 -2.435103 0.471904 -1.180325 11 6 0 -1.169577 2.067282 0.943439 12 1 0 0.426703 0.647217 2.488223 13 1 0 0.755414 -1.824552 2.381608 14 1 0 -0.681822 2.668555 1.697063 15 16 0 1.759590 0.195658 -0.626020 16 8 0 1.960512 1.589445 -0.582775 17 8 0 1.224228 -0.742084 -1.531090 18 1 0 -1.821299 2.643888 0.302683 19 1 0 -2.918654 -0.108396 -1.952651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347293 0.000000 3 C 2.471565 1.474233 0.000000 4 C 2.877632 2.526898 1.487217 0.000000 5 C 2.439052 2.831355 2.525918 1.473941 0.000000 6 C 1.457683 2.436716 2.875422 2.470970 1.347941 7 H 4.602444 3.453419 2.141235 2.770215 4.218458 8 H 1.088425 2.133675 3.472045 3.964681 3.395071 9 H 2.130174 1.090815 2.188350 3.499269 3.921986 10 C 3.676733 2.442765 1.343389 2.485204 3.778964 11 C 4.219998 3.780703 2.486480 1.343544 2.442145 12 H 3.443466 3.921977 3.497762 2.187080 1.090716 13 H 2.183463 3.392668 3.963126 3.472310 2.135004 14 H 4.880312 4.664484 3.487441 2.138069 2.703770 15 S 3.526611 3.612327 3.434877 3.138037 2.994063 16 O 4.653450 4.588198 3.981519 3.358118 3.454005 17 O 3.156632 3.026926 3.216485 3.540751 3.600311 18 H 4.920557 4.220056 2.771316 2.140999 3.452845 19 H 4.044699 2.702307 2.136531 3.485593 4.661586 6 7 8 9 10 6 C 0.000000 7 H 4.918821 0.000000 8 H 2.184691 5.561489 0.000000 9 H 3.440823 3.719137 2.492305 0.000000 10 C 4.217858 1.080317 4.573847 2.638838 0.000000 11 C 3.675976 2.700869 5.306193 4.658909 2.942305 12 H 2.132130 4.921306 4.308280 5.012541 4.656061 13 H 1.089123 6.002465 2.459227 4.305011 5.304760 14 H 4.046294 3.723027 5.938941 5.614759 4.022266 15 S 3.210941 4.648898 4.205458 4.334923 4.240167 16 O 4.114764 4.659230 5.460607 5.356325 4.574647 17 O 3.449166 4.499469 3.661062 3.445845 3.871370 18 H 4.601410 2.083984 6.003328 4.924355 2.700663 19 H 4.876398 1.801185 4.764295 2.437673 1.080305 11 12 13 14 15 11 C 0.000000 12 H 2.636484 0.000000 13 H 4.573870 2.495808 0.000000 14 H 1.080455 2.437328 4.766787 0.000000 15 S 3.813947 3.417455 3.759713 4.180003 0.000000 16 O 3.514983 3.559689 4.679231 3.652953 1.408859 17 O 4.443662 4.326786 4.086653 5.068181 1.408944 18 H 1.080641 3.717095 5.561325 1.800920 4.436111 19 H 4.022460 5.611036 5.935467 5.102479 4.872203 16 17 18 19 16 O 0.000000 17 O 2.622488 0.000000 18 H 4.024671 4.909456 0.000000 19 H 5.344669 4.212214 3.723679 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2202447 0.8974122 0.8010837 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4028515107 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-exo-IRC-pm6.chk" B after Tr= -0.000516 -0.000157 0.000357 Rot= 1.000000 0.000050 0.000010 0.000041 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104487440287E-01 A.U. after 13 cycles NFock= 12 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=1.46D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=8.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=4.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=3.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.50D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.13D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.05D-09 Max=2.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000646587 -0.000144348 0.000479525 2 6 -0.000676689 -0.000147437 0.000485044 3 6 -0.000409175 -0.000110628 0.000270832 4 6 -0.000370960 -0.000100281 0.000253054 5 6 -0.000459435 -0.000113540 0.000327727 6 6 -0.000514127 -0.000129457 0.000365355 7 1 0.000009360 -0.000010382 -0.000006168 8 1 -0.000066614 -0.000011418 0.000050382 9 1 -0.000071657 -0.000011727 0.000058811 10 6 -0.000145674 -0.000080760 0.000099814 11 6 -0.000225089 -0.000077122 0.000129877 12 1 -0.000034908 -0.000009091 0.000024712 13 1 -0.000042324 -0.000010643 0.000030043 14 1 -0.000015727 -0.000005703 0.000007964 15 16 0.001652978 0.000447034 -0.001427615 16 8 0.000463893 0.000204818 0.000000827 17 8 0.001578181 0.000322948 -0.001165290 18 1 -0.000011375 -0.000005575 0.000005562 19 1 -0.000014071 -0.000006687 0.000009544 ------------------------------------------------------------------- Cartesian Forces: Max 0.001652978 RMS 0.000457060 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 = 0.000000037 at pt 90 Maximum DWI gradient std dev = 0.003364412 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30520 NET REACTION COORDINATE UP TO THIS POINT = 7.93460 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.588581 -2.104707 0.682757 2 6 0 -1.404377 -1.523455 -0.218155 3 6 0 -1.649742 -0.069952 -0.234483 4 6 0 -0.981048 0.742680 0.816334 5 6 0 -0.080254 0.032662 1.741973 6 6 0 0.095842 -1.302591 1.689324 7 1 0 -2.649199 1.527500 -1.251380 8 1 0 -0.405191 -3.177591 0.686256 9 1 0 -1.909643 -2.107826 -0.988267 10 6 0 -2.437739 0.470579 -1.178724 11 6 0 -1.173433 2.066061 0.945695 12 1 0 0.419873 0.645423 2.492981 13 1 0 0.746736 -1.826640 2.387781 14 1 0 -0.685134 2.667486 1.698841 15 16 0 1.770012 0.198364 -0.634827 16 8 0 1.966365 1.592282 -0.582852 17 8 0 1.243478 -0.738321 -1.545674 18 1 0 -1.823805 2.642941 0.303828 19 1 0 -2.921566 -0.109814 -1.950797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347227 0.000000 3 C 2.471360 1.474158 0.000000 4 C 2.877410 2.526805 1.487191 0.000000 5 C 2.438992 2.831414 2.525906 1.473894 0.000000 6 C 1.457738 2.436784 2.875325 2.470818 1.347844 7 H 4.602169 3.453326 2.141226 2.770218 4.218315 8 H 1.088451 2.133659 3.471900 3.964475 3.394974 9 H 2.130149 1.090805 2.188303 3.499180 3.922061 10 C 3.676492 2.442683 1.343393 2.485205 3.778886 11 C 4.219774 3.780543 2.486411 1.343533 2.442091 12 H 3.443415 3.922013 3.497732 2.187050 1.090695 13 H 2.183460 3.392655 3.962994 3.472188 2.134943 14 H 4.880120 4.664351 3.487373 2.138050 2.703708 15 S 3.550088 3.635248 3.453548 3.157607 3.016640 16 O 4.668752 4.604642 3.995074 3.371467 3.467834 17 O 3.192076 3.064290 3.246022 3.566646 3.627023 18 H 4.920317 4.219863 2.771256 2.141002 3.452794 19 H 4.044505 2.702275 2.136553 3.485595 4.661535 6 7 8 9 10 6 C 0.000000 7 H 4.918578 0.000000 8 H 2.184675 5.561285 0.000000 9 H 3.440911 3.719108 2.492349 0.000000 10 C 4.217685 1.080313 4.573680 2.638813 0.000000 11 C 3.675848 2.700939 5.305977 4.658706 2.942310 12 H 2.132046 4.921128 4.308181 5.012596 4.655957 13 H 1.089097 6.002176 2.459104 4.305010 5.304531 14 H 4.046174 3.723026 5.938739 5.614586 4.022238 15 S 3.233789 4.655767 4.227748 4.356983 4.251481 16 O 4.128187 4.664178 5.476003 5.373881 4.583602 17 O 3.478603 4.513700 3.694545 3.482588 3.891972 18 H 4.601290 2.084264 6.003108 4.924090 2.700746 19 H 4.876264 1.801156 4.764184 2.437725 1.080297 11 12 13 14 15 11 C 0.000000 12 H 2.636462 0.000000 13 H 4.573814 2.495797 0.000000 14 H 1.080452 2.437301 4.766766 0.000000 15 S 3.827559 3.435975 3.779404 4.191695 0.000000 16 O 3.524096 3.570564 4.690542 3.659594 1.408639 17 O 4.462391 4.347851 4.111356 5.083890 1.408638 18 H 1.080633 3.717063 5.561267 1.800898 4.446633 19 H 4.022445 5.610950 5.935249 5.102438 4.882382 16 17 18 19 16 O 0.000000 17 O 2.623224 0.000000 18 H 4.031807 4.925628 0.000000 19 H 5.353529 4.231635 3.723717 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2185181 0.8886265 0.7947951 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9271180427 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-exo-IRC-pm6.chk" B after Tr= -0.000531 -0.000157 0.000370 Rot= 1.000000 0.000047 0.000011 0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106874503851E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.42D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.12D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=2.46D-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 -0.000596028 -0.000131331 0.000443774 2 6 -0.000595340 -0.000128920 0.000427087 3 6 -0.000367357 -0.000099165 0.000243946 4 6 -0.000341709 -0.000090921 0.000233207 5 6 -0.000427942 -0.000103501 0.000306020 6 6 -0.000491717 -0.000119637 0.000352806 7 1 0.000005492 -0.000009447 -0.000003628 8 1 -0.000061521 -0.000010045 0.000046518 9 1 -0.000061531 -0.000010330 0.000049632 10 6 -0.000147360 -0.000076366 0.000100863 11 6 -0.000221346 -0.000071776 0.000130309 12 1 -0.000032561 -0.000008300 0.000023083 13 1 -0.000041783 -0.000010035 0.000030210 14 1 -0.000016527 -0.000005406 0.000009008 15 16 0.001562574 0.000403645 -0.001328871 16 8 0.000432514 0.000178972 -0.000018960 17 8 0.001427740 0.000304236 -0.001060503 18 1 -0.000011781 -0.000005285 0.000006073 19 1 -0.000013816 -0.000006388 0.000009427 ------------------------------------------------------------------- Cartesian Forces: Max 0.001562574 RMS 0.000421921 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 = 0.000000035 at pt 33 Maximum DWI gradient std dev = 0.003233851 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30521 NET REACTION COORDINATE UP TO THIS POINT = 8.23981 # 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 -0.599319 -2.106994 0.690625 2 6 0 -1.414765 -1.525797 -0.210553 3 6 0 -1.656141 -0.071732 -0.229997 4 6 0 -0.987170 0.740986 0.820544 5 6 0 -0.088057 0.030731 1.747568 6 6 0 0.086871 -1.304623 1.695852 7 1 0 -2.648715 1.526617 -1.252191 8 1 0 -0.418316 -3.180298 0.696174 9 1 0 -1.922659 -2.110627 -0.978571 10 6 0 -2.440587 0.469220 -1.176955 11 6 0 -1.177528 2.064820 0.948132 12 1 0 0.412844 0.643641 2.497908 13 1 0 0.737449 -1.828780 2.394481 14 1 0 -0.688878 2.666365 1.700949 15 16 0 1.780723 0.201003 -0.643759 16 8 0 1.972309 1.595027 -0.583195 17 8 0 1.262406 -0.734465 -1.560115 18 1 0 -1.826535 2.641963 0.305135 19 1 0 -2.924625 -0.111264 -1.948816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347169 0.000000 3 C 2.471175 1.474091 0.000000 4 C 2.877202 2.526717 1.487168 0.000000 5 C 2.438931 2.831461 2.525896 1.473852 0.000000 6 C 1.457785 2.436844 2.875240 2.470676 1.347756 7 H 4.601922 3.453240 2.141215 2.770231 4.218198 8 H 1.088473 2.133644 3.471769 3.964281 3.394880 9 H 2.130131 1.090795 2.188261 3.499092 3.922119 10 C 3.676275 2.442608 1.343397 2.485212 3.778823 11 C 4.219558 3.780392 2.486346 1.343523 2.442041 12 H 3.443361 3.922037 3.497702 2.187022 1.090674 13 H 2.183455 3.392643 3.962874 3.472072 2.134886 14 H 4.879931 4.664222 3.487309 2.138031 2.703650 15 S 3.573798 3.657957 3.472408 3.177577 3.039700 16 O 4.684106 4.620679 4.008552 3.385024 3.482038 17 O 3.227334 3.100769 3.275110 3.592364 3.653771 18 H 4.920087 4.219682 2.771199 2.141004 3.452746 19 H 4.044334 2.702247 2.136575 3.485601 4.661495 6 7 8 9 10 6 C 0.000000 7 H 4.918364 0.000000 8 H 2.184657 5.561101 0.000000 9 H 3.440987 3.719081 2.492391 0.000000 10 C 4.217533 1.080308 4.573529 2.638790 0.000000 11 C 3.675723 2.701014 5.305766 4.658515 2.942321 12 H 2.131967 4.920978 4.308083 5.012631 4.655868 13 H 1.089071 6.001917 2.458992 4.305008 5.304326 14 H 4.046054 3.723039 5.938538 5.614418 4.022221 15 S 3.257272 4.663407 4.250222 4.378444 4.263297 16 O 4.142089 4.669700 5.491412 5.390637 4.592782 17 O 3.508317 4.528153 3.727971 3.518046 3.912522 18 H 4.601170 2.084524 6.002892 4.923846 2.700826 19 H 4.876148 1.801129 4.764087 2.437778 1.080289 11 12 13 14 15 11 C 0.000000 12 H 2.636444 0.000000 13 H 4.573750 2.495783 0.000000 14 H 1.080448 2.437282 4.766731 0.000000 15 S 3.841769 3.455009 3.799913 4.204116 0.000000 16 O 3.533716 3.581936 4.702541 3.667015 1.408431 17 O 4.481136 4.369037 4.136658 5.099773 1.408354 18 H 1.080625 3.717037 5.561199 1.800877 4.457690 19 H 4.022437 5.610876 5.935055 5.102409 4.892953 16 17 18 19 16 O 0.000000 17 O 2.623903 0.000000 18 H 4.039360 4.941759 0.000000 19 H 5.362492 4.250964 3.723756 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2168267 0.8798630 0.7884924 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4536543037 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-exo-IRC-pm6.chk" B after Tr= -0.000543 -0.000157 0.000381 Rot= 1.000000 0.000044 0.000013 0.000035 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109068795294E-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=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=4.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.26D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=3.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.35D-08 Max=6.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.11D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.00D-09 Max=2.44D-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 -0.000545731 -0.000118644 0.000408041 2 6 -0.000522668 -0.000112950 0.000376048 3 6 -0.000330753 -0.000088918 0.000220921 4 6 -0.000317035 -0.000082526 0.000217227 5 6 -0.000403642 -0.000094833 0.000290290 6 6 -0.000468712 -0.000110112 0.000339990 7 1 0.000002401 -0.000008511 -0.000001549 8 1 -0.000056181 -0.000008826 0.000042480 9 1 -0.000052625 -0.000009149 0.000041748 10 6 -0.000145955 -0.000071621 0.000100452 11 6 -0.000214902 -0.000066265 0.000128428 12 1 -0.000031208 -0.000007643 0.000022336 13 1 -0.000040949 -0.000009363 0.000030081 14 1 -0.000016958 -0.000005061 0.000009695 15 16 0.001476510 0.000364565 -0.001238968 16 8 0.000403949 0.000155514 -0.000036332 17 8 0.001289176 0.000285320 -0.000966095 18 1 -0.000011523 -0.000004948 0.000006124 19 1 -0.000013194 -0.000006027 0.000009082 ------------------------------------------------------------------- Cartesian Forces: Max 0.001476510 RMS 0.000389822 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 = 0.000000035 at pt 35 Maximum DWI gradient std dev = 0.003128324 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30521 NET REACTION COORDINATE UP TO THIS POINT = 8.54501 # 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 -0.609963 -2.109230 0.698475 2 6 0 -1.424668 -1.528024 -0.203292 3 6 0 -1.662418 -0.073465 -0.225584 4 6 0 -0.993365 0.739318 0.824824 5 6 0 -0.096098 0.028810 1.753380 6 6 0 0.077583 -1.306665 1.702677 7 1 0 -2.648781 1.525643 -1.252571 8 1 0 -0.431255 -3.182927 0.705999 9 1 0 -1.934664 -2.113221 -0.969622 10 6 0 -2.443614 0.467838 -1.175031 11 6 0 -1.181824 2.063576 0.950724 12 1 0 0.405434 0.641848 2.503159 13 1 0 0.727588 -1.830956 2.401699 14 1 0 -0.693019 2.665210 1.703361 15 16 0 1.791711 0.203568 -0.652825 16 8 0 1.978351 1.597672 -0.583814 17 8 0 1.280971 -0.730528 -1.574417 18 1 0 -1.829385 2.640983 0.306519 19 1 0 -2.927763 -0.112729 -1.946748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347119 0.000000 3 C 2.471010 1.474030 0.000000 4 C 2.877010 2.526635 1.487147 0.000000 5 C 2.438872 2.831500 2.525889 1.473813 0.000000 6 C 1.457824 2.436899 2.875165 2.470546 1.347675 7 H 4.601702 3.453160 2.141204 2.770249 4.218108 8 H 1.088493 2.133631 3.471652 3.964100 3.394789 9 H 2.130117 1.090786 2.188223 3.499009 3.922163 10 C 3.676082 2.442538 1.343400 2.485225 3.778778 11 C 4.219356 3.780254 2.486285 1.343513 2.441993 12 H 3.443305 3.922053 3.497674 2.186995 1.090651 13 H 2.183450 3.392632 3.962767 3.471962 2.134832 14 H 4.879751 4.664102 3.487249 2.138012 2.703594 15 S 3.597650 3.680433 3.491460 3.197987 3.063361 16 O 4.699442 4.636304 4.021968 3.398843 3.496733 17 O 3.262283 3.136314 3.303729 3.617929 3.680644 18 H 4.919873 4.219517 2.771144 2.141005 3.452700 19 H 4.044183 2.702220 2.136596 3.485612 4.661470 6 7 8 9 10 6 C 0.000000 7 H 4.918182 0.000000 8 H 2.184638 5.560939 0.000000 9 H 3.441054 3.719053 2.492431 0.000000 10 C 4.217403 1.080304 4.573395 2.638767 0.000000 11 C 3.675604 2.701082 5.305567 4.658340 2.942333 12 H 2.131892 4.920857 4.307986 5.012652 4.655796 13 H 1.089046 6.001692 2.458890 4.305005 5.304147 14 H 4.045938 3.723057 5.938346 5.614261 4.022209 15 S 3.281375 4.671781 4.272743 4.399289 4.275571 16 O 4.156456 4.675764 5.506718 5.406595 4.602155 17 O 3.538279 4.542778 3.761154 3.552172 3.932953 18 H 4.601055 2.084744 6.002690 4.923625 2.700894 19 H 4.876053 1.801103 4.764004 2.437825 1.080280 11 12 13 14 15 11 C 0.000000 12 H 2.636429 0.000000 13 H 4.573682 2.495764 0.000000 14 H 1.080443 2.437267 4.766688 0.000000 15 S 3.856541 3.474779 3.821225 4.217247 0.000000 16 O 3.543809 3.594033 4.715208 3.675190 1.408234 17 O 4.499857 4.390514 4.162532 5.115809 1.408092 18 H 1.080617 3.717013 5.561127 1.800856 4.469191 19 H 4.022431 5.610817 5.934888 5.102384 4.903847 16 17 18 19 16 O 0.000000 17 O 2.624528 0.000000 18 H 4.047227 4.957754 0.000000 19 H 5.371500 4.270099 3.723785 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2151598 0.8711315 0.7821858 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9825694559 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-exo-IRC-pm6.chk" B after Tr= -0.000553 -0.000155 0.000391 Rot= 1.000000 0.000041 0.000016 0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111088048090E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-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=1.46D-02 Max=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.27D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.09D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=2.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000496808 -0.000106501 0.000373279 2 6 -0.000457529 -0.000099090 0.000330956 3 6 -0.000298454 -0.000079707 0.000201104 4 6 -0.000295932 -0.000074938 0.000204258 5 6 -0.000384817 -0.000087156 0.000279007 6 6 -0.000445959 -0.000101097 0.000327427 7 1 -0.000000077 -0.000007597 0.000000160 8 1 -0.000050788 -0.000007776 0.000038431 9 1 -0.000044735 -0.000008139 0.000034955 10 6 -0.000142379 -0.000066757 0.000099069 11 6 -0.000206604 -0.000060740 0.000124979 12 1 -0.000030579 -0.000007069 0.000022220 13 1 -0.000039965 -0.000008670 0.000029757 14 1 -0.000017102 -0.000004687 0.000010101 15 16 0.001394185 0.000329301 -0.001157057 16 8 0.000377898 0.000134241 -0.000051345 17 8 0.001162766 0.000266624 -0.000881779 18 1 -0.000010793 -0.000004603 0.000005877 19 1 -0.000012329 -0.000005638 0.000008604 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394185 RMS 0.000360574 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 = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.003052035 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30520 NET REACTION COORDINATE UP TO THIS POINT = 8.85022 # 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 -0.620440 -2.111402 0.706264 2 6 0 -1.434065 -1.530137 -0.196374 3 6 0 -1.668578 -0.075149 -0.221227 4 6 0 -0.999661 0.737677 0.829208 5 6 0 -0.104451 0.026893 1.759479 6 6 0 0.067994 -1.308706 1.709801 7 1 0 -2.649366 1.524592 -1.252533 8 1 0 -0.443877 -3.185457 0.715642 9 1 0 -1.945645 -2.115618 -0.961419 10 6 0 -2.446787 0.466444 -1.172963 11 6 0 -1.186286 2.062342 0.953447 12 1 0 0.397486 0.640028 2.508875 13 1 0 0.717172 -1.833155 2.409436 14 1 0 -0.697522 2.664040 1.706051 15 16 0 1.802955 0.206054 -0.662030 16 8 0 1.984492 1.600208 -0.584714 17 8 0 1.299142 -0.726525 -1.588588 18 1 0 -1.832260 2.640025 0.307910 19 1 0 -2.930916 -0.114193 -1.944628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347075 0.000000 3 C 2.470862 1.473976 0.000000 4 C 2.876834 2.526560 1.487128 0.000000 5 C 2.438814 2.831533 2.525886 1.473777 0.000000 6 C 1.457858 2.436948 2.875102 2.470428 1.347601 7 H 4.601508 3.453085 2.141193 2.770272 4.218046 8 H 1.088511 2.133619 3.471546 3.963934 3.394701 9 H 2.130106 1.090778 2.188188 3.498932 3.922198 10 C 3.675911 2.442471 1.343404 2.485242 3.778751 11 C 4.219173 3.780131 2.486228 1.343504 2.441947 12 H 3.443247 3.922062 3.497650 2.186970 1.090629 13 H 2.183443 3.392622 3.962672 3.471860 2.134780 14 H 4.879586 4.663993 3.487191 2.137994 2.703540 15 S 3.621558 3.702634 3.510688 3.218861 3.087719 16 O 4.714695 4.651494 4.035327 3.412960 3.512014 17 O 3.296820 3.170879 3.331866 3.643366 3.707730 18 H 4.919680 4.219373 2.771091 2.141004 3.452656 19 H 4.044053 2.702193 2.136617 3.485626 4.661461 6 7 8 9 10 6 C 0.000000 7 H 4.918032 0.000000 8 H 2.184619 5.560796 0.000000 9 H 3.441114 3.719019 2.492468 0.000000 10 C 4.217298 1.080300 4.573276 2.638738 0.000000 11 C 3.675494 2.701134 5.305386 4.658185 2.942341 12 H 2.131818 4.920767 4.307890 5.012663 4.655744 13 H 1.089022 6.001504 2.458799 4.305002 5.303996 14 H 4.045830 3.723070 5.938170 5.614120 4.022198 15 S 3.306082 4.680854 4.295182 4.419480 4.288259 16 O 4.171276 4.682343 5.521820 5.421739 4.611690 17 O 3.568477 4.557541 3.793934 3.584909 3.953214 18 H 4.600949 2.084907 6.002507 4.923433 2.700941 19 H 4.875979 1.801078 4.763933 2.437860 1.080272 11 12 13 14 15 11 C 0.000000 12 H 2.636412 0.000000 13 H 4.573615 2.495741 0.000000 14 H 1.080436 2.437251 4.766641 0.000000 15 S 3.871838 3.495471 3.843332 4.231063 0.000000 16 O 3.554340 3.607052 4.728532 3.684093 1.408048 17 O 4.518525 4.412443 4.188975 5.131982 1.407849 18 H 1.080610 3.716988 5.561056 1.800834 4.481047 19 H 4.022422 5.610775 5.934749 5.102360 4.914992 16 17 18 19 16 O 0.000000 17 O 2.625101 0.000000 18 H 4.055316 4.973534 0.000000 19 H 5.380499 4.288952 3.723800 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2135075 0.8624428 0.7758860 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5140277408 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-exo-IRC-pm6.chk" B after Tr= -0.000560 -0.000152 0.000400 Rot= 1.000000 0.000038 0.000019 0.000029 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112948946763E-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=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.49D-07 Max=2.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.08D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.94D-09 Max=2.40D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000450082 -0.000095036 0.000340209 2 6 -0.000398934 -0.000086986 0.000290983 3 6 -0.000269688 -0.000071390 0.000183914 4 6 -0.000277553 -0.000068038 0.000193578 5 6 -0.000370033 -0.000080217 0.000270900 6 6 -0.000424047 -0.000092713 0.000315429 7 1 -0.000002084 -0.000006722 0.000001580 8 1 -0.000045517 -0.000006893 0.000034512 9 1 -0.000037694 -0.000007254 0.000029086 10 6 -0.000137397 -0.000061938 0.000097106 11 6 -0.000197124 -0.000055327 0.000120531 12 1 -0.000030445 -0.000006556 0.000022500 13 1 -0.000038942 -0.000007980 0.000029317 14 1 -0.000017049 -0.000004304 0.000010301 15 16 0.001315059 0.000297390 -0.001082380 16 8 0.000354110 0.000114993 -0.000064075 17 8 0.001048473 0.000248484 -0.000807005 18 1 -0.000009734 -0.000004277 0.000005456 19 1 -0.000011321 -0.000005237 0.000008058 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315059 RMS 0.000333969 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 = 0.000000030 at pt 47 Maximum DWI gradient std dev = 0.003011361 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30520 NET REACTION COORDINATE UP TO THIS POINT = 9.15542 # 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 -0.630687 -2.113499 0.713955 2 6 0 -1.442930 -1.532135 -0.189807 3 6 0 -1.674617 -0.076785 -0.216914 4 6 0 -1.006073 0.736062 0.833717 5 6 0 -0.113176 0.024977 1.765926 6 6 0 0.058112 -1.310739 1.717231 7 1 0 -2.650449 1.523478 -1.252081 8 1 0 -0.456067 -3.187871 0.725028 9 1 0 -1.955572 -2.117823 -0.953971 10 6 0 -2.450080 0.465046 -1.170759 11 6 0 -1.190880 2.061130 0.956282 12 1 0 0.388871 0.638168 2.515170 13 1 0 0.706209 -1.835365 2.417698 14 1 0 -0.702361 2.662867 1.709003 15 16 0 1.814427 0.208456 -0.671377 16 8 0 1.990731 1.602627 -0.585895 17 8 0 1.316901 -0.722470 -1.602642 18 1 0 -1.835075 2.639108 0.309246 19 1 0 -2.934032 -0.115646 -1.942481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347036 0.000000 3 C 2.470731 1.473927 0.000000 4 C 2.876675 2.526493 1.487110 0.000000 5 C 2.438758 2.831560 2.525888 1.473744 0.000000 6 C 1.457886 2.436993 2.875050 2.470320 1.347533 7 H 4.601340 3.453013 2.141182 2.770298 4.218013 8 H 1.088527 2.133607 3.471452 3.963783 3.394618 9 H 2.130097 1.090770 2.188156 3.498862 3.922226 10 C 3.675763 2.442407 1.343407 2.485263 3.778744 11 C 4.219012 3.780027 2.486175 1.343495 2.441903 12 H 3.443189 3.922067 3.497631 2.186946 1.090606 13 H 2.183436 3.392614 3.962590 3.471764 2.134730 14 H 4.879440 4.663900 3.487137 2.137976 2.703488 15 S 3.645436 3.724506 3.530061 3.240201 3.112839 16 O 4.729803 4.666224 4.048623 3.427400 3.527955 17 O 3.330868 3.204423 3.359514 3.668701 3.735110 18 H 4.919513 4.219254 2.771040 2.141004 3.452613 19 H 4.043942 2.702165 2.136637 3.485643 4.661468 6 7 8 9 10 6 C 0.000000 7 H 4.917916 0.000000 8 H 2.184599 5.560673 0.000000 9 H 3.441167 3.718978 2.492499 0.000000 10 C 4.217218 1.080296 4.573172 2.638702 0.000000 11 C 3.675394 2.701163 5.305227 4.658054 2.942341 12 H 2.131747 4.920713 4.307796 5.012668 4.655715 13 H 1.088998 6.001355 2.458717 4.304999 5.303874 14 H 4.045730 3.723073 5.938013 5.613997 4.022184 15 S 3.331373 4.690589 4.317422 4.438955 4.301308 16 O 4.186539 4.689416 5.536625 5.436040 4.621359 17 O 3.598912 4.572422 3.826182 3.616194 3.973269 18 H 4.600855 2.084996 6.002351 4.923275 2.700961 19 H 4.875927 1.801054 4.763873 2.437878 1.080263 11 12 13 14 15 11 C 0.000000 12 H 2.636392 0.000000 13 H 4.573550 2.495711 0.000000 14 H 1.080429 2.437231 4.766594 0.000000 15 S 3.887615 3.517236 3.866231 4.245535 0.000000 16 O 3.565275 3.621152 4.742506 3.693699 1.407872 17 O 4.537123 4.434969 4.215995 5.148293 1.407625 18 H 1.080602 3.716960 5.560990 1.800812 4.493168 19 H 4.022407 5.610754 5.934640 5.102335 4.926318 16 17 18 19 16 O 0.000000 17 O 2.625623 0.000000 18 H 4.063541 4.989036 0.000000 19 H 5.389441 4.307453 3.723795 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2118609 0.8538089 0.7696046 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0482645509 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-exo-IRC-pm6.chk" B after Tr= -0.000564 -0.000149 0.000409 Rot= 1.000000 0.000035 0.000023 0.000026 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114667041911E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=4.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.46D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.13D-08 Max=6.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.07D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=2.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000406107 -0.000084319 0.000309303 2 6 -0.000346081 -0.000076371 0.000255469 3 6 -0.000243822 -0.000063863 0.000168875 4 6 -0.000261226 -0.000061730 0.000184612 5 6 -0.000358108 -0.000073847 0.000264908 6 6 -0.000403356 -0.000085014 0.000304161 7 1 -0.000003731 -0.000005900 0.000002775 8 1 -0.000040475 -0.000006145 0.000030813 9 1 -0.000031362 -0.000006452 0.000024016 10 6 -0.000131591 -0.000057263 0.000094819 11 6 -0.000186980 -0.000050125 0.000115513 12 1 -0.000030640 -0.000006105 0.000022980 13 1 -0.000037950 -0.000007311 0.000028793 14 1 -0.000016868 -0.000003928 0.000010352 15 16 0.001238609 0.000268415 -0.001014148 16 8 0.000332383 0.000097609 -0.000074652 17 8 0.000945997 0.000231181 -0.000741045 18 1 -0.000008451 -0.000003999 0.000004959 19 1 -0.000010241 -0.000004832 0.000007496 ------------------------------------------------------------------- Cartesian Forces: Max 0.001238609 RMS 0.000309784 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 45 Maximum DWI gradient std dev = 0.003016238 at pt 95 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 = 0.30520 NET REACTION COORDINATE UP TO THIS POINT = 9.46062 # 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 -0.640650 -2.115511 0.721520 2 6 0 -1.451230 -1.534017 -0.183599 3 6 0 -1.680525 -0.078369 -0.212639 4 6 0 -1.012610 0.734477 0.838370 5 6 0 -0.122317 0.023061 1.772768 6 6 0 0.047946 -1.312755 1.724975 7 1 0 -2.652017 1.522310 -1.251216 8 1 0 -0.467733 -3.190156 0.734100 9 1 0 -1.964405 -2.119838 -0.947293 10 6 0 -2.453472 0.463652 -1.168422 11 6 0 -1.195576 2.059950 0.959213 12 1 0 0.379485 0.636262 2.522134 13 1 0 0.694701 -1.837579 2.426499 14 1 0 -0.707509 2.661705 1.712201 15 16 0 1.826088 0.210766 -0.680863 16 8 0 1.997069 1.604918 -0.587357 17 8 0 1.334238 -0.718377 -1.616601 18 1 0 -1.837760 2.638250 0.310479 19 1 0 -2.937067 -0.117077 -1.940327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347002 0.000000 3 C 2.470615 1.473883 0.000000 4 C 2.876532 2.526435 1.487095 0.000000 5 C 2.438704 2.831585 2.525894 1.473714 0.000000 6 C 1.457911 2.437035 2.875008 2.470223 1.347471 7 H 4.601198 3.452945 2.141170 2.770326 4.218010 8 H 1.088540 2.133596 3.471368 3.963647 3.394540 9 H 2.130090 1.090763 2.188127 3.498803 3.922249 10 C 3.675634 2.442345 1.343412 2.485286 3.778757 11 C 4.218876 3.779944 2.486126 1.343488 2.441859 12 H 3.443129 3.922068 3.497617 2.186924 1.090583 13 H 2.183429 3.392607 3.962521 3.471676 2.134681 14 H 4.879314 4.663825 3.487087 2.137960 2.703435 15 S 3.669201 3.745978 3.549531 3.261985 3.138760 16 O 4.744713 4.680459 4.061842 3.442169 3.544609 17 O 3.364368 3.236911 3.386667 3.693963 3.762858 18 H 4.919377 4.219162 2.770992 2.141003 3.452572 19 H 4.043847 2.702133 2.136656 3.485662 4.661495 6 7 8 9 10 6 C 0.000000 7 H 4.917835 0.000000 8 H 2.184580 5.560567 0.000000 9 H 3.441214 3.718927 2.492526 0.000000 10 C 4.217163 1.080292 4.573080 2.638657 0.000000 11 C 3.675307 2.701162 5.305096 4.657950 2.942329 12 H 2.131677 4.920697 4.307704 5.012667 4.655711 13 H 1.088976 6.001247 2.458644 4.304996 5.303783 14 H 4.045640 3.723060 5.937882 5.613898 4.022165 15 S 3.357225 4.700944 4.339355 4.457638 4.314661 16 O 4.202234 4.696970 5.551056 5.449462 4.631137 17 O 3.629594 4.587419 3.857795 3.645972 3.993094 18 H 4.600775 2.085001 6.002228 4.923153 2.700949 19 H 4.875899 1.801032 4.763820 2.437876 1.080254 11 12 13 14 15 11 C 0.000000 12 H 2.636366 0.000000 13 H 4.573490 2.495675 0.000000 14 H 1.080420 2.437205 4.766547 0.000000 15 S 3.903817 3.540184 3.889916 4.260630 0.000000 16 O 3.576578 3.636455 4.757128 3.703985 1.407706 17 O 4.555643 4.458220 4.243615 5.164746 1.407419 18 H 1.080596 3.716928 5.560930 1.800789 4.505466 19 H 4.022384 5.610757 5.934563 5.102305 4.937750 16 17 18 19 16 O 0.000000 17 O 2.626097 0.000000 18 H 4.071830 5.004214 0.000000 19 H 5.398286 4.325552 3.723766 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2102124 0.8452426 0.7633536 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5855820754 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-exo-IRC-pm6.chk" B after Tr= -0.000567 -0.000145 0.000417 Rot= 1.000000 0.000033 0.000026 0.000023 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116256621641E-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=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.42D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.05D-08 Max=6.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.06D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.90D-09 Max=2.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000365190 -0.000074356 0.000280826 2 6 -0.000298319 -0.000067020 0.000223877 3 6 -0.000220385 -0.000057055 0.000155611 4 6 -0.000246407 -0.000055943 0.000176873 5 6 -0.000348087 -0.000067936 0.000260183 6 6 -0.000384061 -0.000078023 0.000293625 7 1 -0.000005088 -0.000005149 0.000003781 8 1 -0.000035739 -0.000005499 0.000027394 9 1 -0.000025631 -0.000005693 0.000019654 10 6 -0.000125374 -0.000052794 0.000092382 11 6 -0.000176561 -0.000045216 0.000110226 12 1 -0.000031037 -0.000005721 0.000023494 13 1 -0.000037042 -0.000006673 0.000028206 14 1 -0.000016598 -0.000003569 0.000010280 15 16 0.001164369 0.000241991 -0.000951558 16 8 0.000312543 0.000081970 -0.000083232 17 8 0.000854788 0.000214904 -0.000683054 18 1 -0.000007030 -0.000003789 0.000004471 19 1 -0.000009151 -0.000004429 0.000006961 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164369 RMS 0.000287772 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 = 0.000000024 at pt 47 Maximum DWI gradient std dev = 0.003073155 at pt 95 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 = 0.30520 NET REACTION COORDINATE UP TO THIS POINT = 9.76581 # 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 -0.650283 -2.117429 0.728938 2 6 0 -1.458934 -1.535779 -0.177760 3 6 0 -1.686290 -0.079900 -0.208400 4 6 0 -1.019272 0.732923 0.843177 5 6 0 -0.131904 0.021147 1.780036 6 6 0 0.037502 -1.314748 1.733039 7 1 0 -2.654060 1.521096 -1.249937 8 1 0 -0.478801 -3.192300 0.742816 9 1 0 -1.972105 -2.121665 -0.941399 10 6 0 -2.456941 0.462269 -1.165958 11 6 0 -1.200346 2.058812 0.962227 12 1 0 0.369254 0.634305 2.529835 13 1 0 0.682645 -1.839787 2.435851 14 1 0 -0.712943 2.660563 1.715634 15 16 0 1.837889 0.212979 -0.690478 16 8 0 2.003502 1.607071 -0.589092 17 8 0 1.351156 -0.714259 -1.630488 18 1 0 -1.840255 2.637464 0.311571 19 1 0 -2.939988 -0.118480 -1.938179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346972 0.000000 3 C 2.470514 1.473844 0.000000 4 C 2.876406 2.526386 1.487081 0.000000 5 C 2.438653 2.831606 2.525906 1.473686 0.000000 6 C 1.457931 2.437073 2.874977 2.470138 1.347413 7 H 4.601079 3.452879 2.141160 2.770357 4.218039 8 H 1.088553 2.133584 3.471294 3.963529 3.394467 9 H 2.130084 1.090757 2.188100 3.498754 3.922268 10 C 3.675525 2.442284 1.343416 2.485311 3.778792 11 C 4.218766 3.779885 2.486081 1.343482 2.441815 12 H 3.443069 3.922067 3.497610 2.186903 1.090560 13 H 2.183422 3.392601 3.962464 3.471595 2.134633 14 H 4.879211 4.663768 3.487040 2.137946 2.703382 15 S 3.692769 3.766972 3.569035 3.284176 3.165489 16 O 4.759378 4.694163 4.074968 3.457267 3.562005 17 O 3.397284 3.268321 3.413330 3.719178 3.791037 18 H 4.919272 4.219101 2.770946 2.141003 3.452531 19 H 4.043768 2.702098 2.136675 3.485682 4.661540 6 7 8 9 10 6 C 0.000000 7 H 4.917790 0.000000 8 H 2.184562 5.560478 0.000000 9 H 3.441257 3.718866 2.492548 0.000000 10 C 4.217134 1.080288 4.573000 2.638599 0.000000 11 C 3.675232 2.701128 5.304993 4.657874 2.942304 12 H 2.131608 4.920721 4.307614 5.012664 4.655734 13 H 1.088954 6.001180 2.458580 4.304993 5.303724 14 H 4.045561 3.723027 5.937778 5.613824 4.022139 15 S 3.383604 4.711875 4.360885 4.475442 4.328255 16 O 4.218349 4.704996 5.565049 5.461963 4.641002 17 O 3.660545 4.602540 3.888703 3.674194 4.012681 18 H 4.600709 2.084913 6.002140 4.923071 2.700901 19 H 4.875894 1.801011 4.763774 2.437851 1.080245 11 12 13 14 15 11 C 0.000000 12 H 2.636335 0.000000 13 H 4.573435 2.495632 0.000000 14 H 1.080411 2.437169 4.766501 0.000000 15 S 3.920383 3.564382 3.914380 4.276305 0.000000 16 O 3.588217 3.653046 4.772397 3.714926 1.407551 17 O 4.574085 4.482303 4.271865 5.181357 1.407230 18 H 1.080590 3.716890 5.560879 1.800767 4.517850 19 H 4.022351 5.610785 5.934518 5.102270 4.949215 16 17 18 19 16 O 0.000000 17 O 2.626525 0.000000 18 H 4.080119 5.019038 0.000000 19 H 5.407001 4.343218 3.723709 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2085569 0.8367576 0.7571451 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1263354947 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-exo-IRC-pm6.chk" B after Tr= -0.000568 -0.000140 0.000425 Rot= 1.000000 0.000030 0.000030 0.000020 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117730584696E-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=1.46D-02 Max=2.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.01D-06 Max=4.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.84D-07 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.98D-08 Max=6.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.05D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.88D-09 Max=2.36D-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 -0.000327458 -0.000065120 0.000254865 2 6 -0.000255139 -0.000058769 0.000195780 3 6 -0.000199018 -0.000050919 0.000143802 4 6 -0.000232703 -0.000050623 0.000170009 5 6 -0.000339229 -0.000062433 0.000256062 6 6 -0.000366152 -0.000071706 0.000283699 7 1 -0.000006213 -0.000004488 0.000004637 8 1 -0.000031352 -0.000004915 0.000024290 9 1 -0.000020414 -0.000004942 0.000015944 10 6 -0.000119019 -0.000048561 0.000089875 11 6 -0.000166094 -0.000040640 0.000104851 12 1 -0.000031547 -0.000005418 0.000023914 13 1 -0.000036236 -0.000006068 0.000027543 14 1 -0.000016280 -0.000003235 0.000010116 15 16 0.001091894 0.000217778 -0.000893798 16 8 0.000294451 0.000067956 -0.000090001 17 8 0.000774122 0.000199793 -0.000632103 18 1 -0.000005527 -0.000003664 0.000004043 19 1 -0.000008084 -0.000004027 0.000006473 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091894 RMS 0.000267680 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 = 0.000000020 at pt 55 Maximum DWI gradient std dev = 0.003189316 at pt 143 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 = 0.30520 NET REACTION COORDINATE UP TO THIS POINT = 10.07101 # 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 -0.659553 -2.119248 0.736196 2 6 0 -1.466015 -1.537420 -0.172297 3 6 0 -1.691897 -0.081373 -0.204195 4 6 0 -1.026053 0.731405 0.848143 5 6 0 -0.141955 0.019236 1.787750 6 6 0 0.026784 -1.316712 1.741427 7 1 0 -2.656568 1.519842 -1.248244 8 1 0 -0.489217 -3.194299 0.751150 9 1 0 -1.978635 -2.123304 -0.936299 10 6 0 -2.460473 0.460900 -1.163367 11 6 0 -1.205163 2.057724 0.965310 12 1 0 0.358129 0.632299 2.538313 13 1 0 0.670037 -1.841986 2.445763 14 1 0 -0.718639 2.659451 1.719290 15 16 0 1.849774 0.215092 -0.700210 16 8 0 2.010031 1.609078 -0.591091 17 8 0 1.367671 -0.710124 -1.644332 18 1 0 -1.842511 2.636760 0.312494 19 1 0 -2.942769 -0.119849 -1.936044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346946 0.000000 3 C 2.470426 1.473809 0.000000 4 C 2.876296 2.526347 1.487068 0.000000 5 C 2.438604 2.831625 2.525924 1.473661 0.000000 6 C 1.457948 2.437109 2.874956 2.470062 1.347359 7 H 4.600984 3.452815 2.141149 2.770388 4.218099 8 H 1.088564 2.133573 3.471228 3.963427 3.394398 9 H 2.130079 1.090752 2.188076 3.498716 3.922285 10 C 3.675435 2.442223 1.343421 2.485338 3.778848 11 C 4.218682 3.779848 2.486039 1.343477 2.441772 12 H 3.443009 3.922064 3.497611 2.186883 1.090538 13 H 2.183416 3.392598 3.962420 3.471521 2.134587 14 H 4.879132 4.663732 3.486996 2.137934 2.703328 15 S 3.716063 3.787406 3.588503 3.306714 3.193007 16 O 4.773760 4.707306 4.087980 3.472680 3.580157 17 O 3.429603 3.298648 3.439517 3.744376 3.819702 18 H 4.919199 4.219070 2.770902 2.141004 3.452492 19 H 4.043704 2.702058 2.136694 3.485704 4.661604 6 7 8 9 10 6 C 0.000000 7 H 4.917780 0.000000 8 H 2.184545 5.560406 0.000000 9 H 3.441296 3.718793 2.492565 0.000000 10 C 4.217130 1.080285 4.572932 2.638530 0.000000 11 C 3.675169 2.701058 5.304921 4.657829 2.942264 12 H 2.131539 4.920787 4.307528 5.012659 4.655785 13 H 1.088934 6.001157 2.458523 4.304992 5.303697 14 H 4.045493 3.722974 5.937703 5.613777 4.022104 15 S 3.410471 4.723329 4.381925 4.492277 4.342024 16 O 4.234874 4.713487 5.578555 5.473509 4.650937 17 O 3.691787 4.617807 3.918863 3.700832 4.032036 18 H 4.600658 2.084729 6.002088 4.923030 2.700816 19 H 4.875913 1.800991 4.763735 2.437802 1.080236 11 12 13 14 15 11 C 0.000000 12 H 2.636296 0.000000 13 H 4.573385 2.495583 0.000000 14 H 1.080401 2.437124 4.766457 0.000000 15 S 3.937245 3.589860 3.939606 4.292507 0.000000 16 O 3.600158 3.670973 4.788310 3.726497 1.407405 17 O 4.592460 4.507304 4.300777 5.198142 1.407058 18 H 1.080585 3.716846 5.560836 1.800743 4.530234 19 H 4.022307 5.610840 5.934506 5.102228 4.960640 16 17 18 19 16 O 0.000000 17 O 2.626907 0.000000 18 H 4.088358 5.033495 0.000000 19 H 5.415562 4.360438 3.723625 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2068909 0.8283670 0.7509908 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6709069907 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-exo-IRC-pm6.chk" B after Tr= -0.000567 -0.000135 0.000432 Rot= 1.000000 0.000027 0.000035 0.000016 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119100352654E-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=1.46D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.75D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.71D-07 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.91D-08 Max=6.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=9.91D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.86D-09 Max=2.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000292872 -0.000056556 0.000231377 2 6 -0.000216145 -0.000051475 0.000170840 3 6 -0.000179446 -0.000045396 0.000133207 4 6 -0.000219803 -0.000045747 0.000163732 5 6 -0.000330967 -0.000057273 0.000252023 6 6 -0.000349521 -0.000066041 0.000274186 7 1 -0.000007133 -0.000003935 0.000005351 8 1 -0.000027323 -0.000004363 0.000021508 9 1 -0.000015650 -0.000004169 0.000012839 10 6 -0.000112704 -0.000044589 0.000087352 11 6 -0.000155739 -0.000036427 0.000099499 12 1 -0.000032103 -0.000005206 0.000024145 13 1 -0.000035533 -0.000005495 0.000026788 14 1 -0.000015924 -0.000002933 0.000009870 15 16 0.001020827 0.000195461 -0.000840036 16 8 0.000277970 0.000055488 -0.000095154 17 8 0.000703118 0.000185909 -0.000587279 18 1 -0.000003987 -0.000003626 0.000003710 19 1 -0.000007063 -0.000003626 0.000006043 ------------------------------------------------------------------- Cartesian Forces: Max 0.001020827 RMS 0.000249252 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 = 0.000000017 at pt 59 Maximum DWI gradient std dev = 0.003371153 at pt 143 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 = 0.30520 NET REACTION COORDINATE UP TO THIS POINT = 10.37621 # 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 -0.668431 -2.120963 0.743283 2 6 0 -1.472448 -1.538937 -0.167213 3 6 0 -1.697331 -0.082788 -0.200027 4 6 0 -1.032942 0.729926 0.853265 5 6 0 -0.152474 0.017333 1.795918 6 6 0 0.015801 -1.318643 1.750142 7 1 0 -2.659534 1.518555 -1.246137 8 1 0 -0.498942 -3.196146 0.759085 9 1 0 -1.983969 -2.124756 -0.931997 10 6 0 -2.464052 0.459551 -1.160653 11 6 0 -1.210002 2.056690 0.968454 12 1 0 0.346086 0.630245 2.547587 13 1 0 0.656877 -1.844170 2.456241 14 1 0 -0.724572 2.658374 1.723158 15 16 0 1.861683 0.217099 -0.710041 16 8 0 2.016656 1.610932 -0.593344 17 8 0 1.383810 -0.705983 -1.658162 18 1 0 -1.844486 2.636144 0.313232 19 1 0 -2.945393 -0.121180 -1.933926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346923 0.000000 3 C 2.470350 1.473777 0.000000 4 C 2.876202 2.526318 1.487058 0.000000 5 C 2.438558 2.831642 2.525946 1.473638 0.000000 6 C 1.457963 2.437142 2.874946 2.469997 1.347310 7 H 4.600911 3.452754 2.141140 2.770420 4.218189 8 H 1.088574 2.133562 3.471172 3.963341 3.394335 9 H 2.130074 1.090748 2.188053 3.498689 3.922301 10 C 3.675362 2.442162 1.343427 2.485366 3.778924 11 C 4.218624 3.779835 2.486001 1.343473 2.441728 12 H 3.442950 3.922060 3.497620 2.186865 1.090517 13 H 2.183411 3.392596 3.962388 3.471454 2.134542 14 H 4.879075 4.663715 3.486956 2.137923 2.703273 15 S 3.739006 3.807198 3.607856 3.329530 3.221268 16 O 4.787829 4.719863 4.100863 3.488394 3.599063 17 O 3.461330 3.327905 3.465250 3.769587 3.848899 18 H 4.919158 4.219069 2.770862 2.141006 3.452453 19 H 4.043654 2.702013 2.136713 3.485727 4.661687 6 7 8 9 10 6 C 0.000000 7 H 4.917804 0.000000 8 H 2.184530 5.560349 0.000000 9 H 3.441332 3.718708 2.492577 0.000000 10 C 4.217152 1.080282 4.572874 2.638448 0.000000 11 C 3.675119 2.700953 5.304877 4.657814 2.942208 12 H 2.131471 4.920893 4.307444 5.012653 4.655862 13 H 1.088914 6.001175 2.458474 4.304992 5.303702 14 H 4.045435 3.722899 5.937655 5.613756 4.022061 15 S 3.437773 4.735250 4.402399 4.508058 4.355894 16 O 4.251794 4.722438 5.591538 5.484072 4.660929 17 O 3.723350 4.633246 3.948259 3.725879 4.051176 18 H 4.600621 2.084452 6.002073 4.923030 2.700695 19 H 4.875956 1.800973 4.763701 2.437728 1.080227 11 12 13 14 15 11 C 0.000000 12 H 2.636250 0.000000 13 H 4.573341 2.495528 0.000000 14 H 1.080390 2.437068 4.766415 0.000000 15 S 3.954325 3.616609 3.965568 4.309176 0.000000 16 O 3.612372 3.690257 4.804862 3.738670 1.407269 17 O 4.610784 4.533288 4.330383 5.215122 1.406902 18 H 1.080580 3.716797 5.560802 1.800720 4.542528 19 H 4.022252 5.610921 5.934527 5.102179 4.971952 16 17 18 19 16 O 0.000000 17 O 2.627246 0.000000 18 H 4.096505 5.047584 0.000000 19 H 5.423956 4.377219 3.723514 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2052138 0.8200837 0.7449012 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2196779296 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-exo-IRC-pm6.chk" B after Tr= -0.000565 -0.000130 0.000439 Rot= 1.000000 0.000024 0.000039 0.000013 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120375841757E-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=2.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.58D-07 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.85D-08 Max=6.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=9.71D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=2.33D-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 -0.000261303 -0.000048608 0.000210226 2 6 -0.000181005 -0.000045024 0.000148759 3 6 -0.000161484 -0.000040464 0.000123616 4 6 -0.000207488 -0.000041268 0.000157841 5 6 -0.000322876 -0.000052440 0.000247693 6 6 -0.000333962 -0.000060974 0.000264856 7 1 -0.000007878 -0.000003504 0.000005947 8 1 -0.000023656 -0.000003814 0.000019048 9 1 -0.000011293 -0.000003352 0.000010308 10 6 -0.000106500 -0.000040881 0.000084805 11 6 -0.000145571 -0.000032586 0.000094217 12 1 -0.000032656 -0.000005092 0.000024122 13 1 -0.000034919 -0.000004953 0.000025920 14 1 -0.000015541 -0.000002662 0.000009543 15 16 0.000950849 0.000174783 -0.000789516 16 8 0.000262984 0.000044484 -0.000098882 17 8 0.000640840 0.000173262 -0.000547667 18 1 -0.000002440 -0.000003683 0.000003490 19 1 -0.000006101 -0.000003223 0.000005674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000950849 RMS 0.000232243 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 = 0.000000014 at pt 71 Maximum DWI gradient std dev = 0.003641071 at pt 191 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 = 0.30520 NET REACTION COORDINATE UP TO THIS POINT = 10.68140 # 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 -0.676903 -2.122573 0.750197 2 6 0 -1.478220 -1.540329 -0.162507 3 6 0 -1.702579 -0.084140 -0.195895 4 6 0 -1.039924 0.728490 0.858540 5 6 0 -0.163456 0.015440 1.804535 6 6 0 0.004559 -1.320538 1.759178 7 1 0 -2.662946 1.517237 -1.243622 8 1 0 -0.507954 -3.197841 0.766620 9 1 0 -1.988091 -2.126023 -0.928484 10 6 0 -2.467666 0.458224 -1.157818 11 6 0 -1.214838 2.055714 0.971649 12 1 0 0.333118 0.628145 2.557657 13 1 0 0.643168 -1.846337 2.467280 14 1 0 -0.730719 2.657337 1.727226 15 16 0 1.873548 0.218998 -0.719949 16 8 0 2.023382 1.612625 -0.595840 17 8 0 1.399611 -0.701839 -1.672011 18 1 0 -1.846149 2.635620 0.313773 19 1 0 -2.947847 -0.122472 -1.931827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346902 0.000000 3 C 2.470285 1.473749 0.000000 4 C 2.876122 2.526298 1.487048 0.000000 5 C 2.438515 2.831656 2.525973 1.473616 0.000000 6 C 1.457975 2.437174 2.874945 2.469941 1.347265 7 H 4.600858 3.452694 2.141132 2.770452 4.218306 8 H 1.088584 2.133550 3.471123 3.963270 3.394277 9 H 2.130070 1.090746 2.188033 3.498674 3.922315 10 C 3.675305 2.442102 1.343433 2.485395 3.779018 11 C 4.218589 3.779842 2.485966 1.343470 2.441684 12 H 3.442891 3.922055 3.497636 2.186849 1.090497 13 H 2.183407 3.392596 3.962369 3.471394 2.134498 14 H 4.879039 4.663717 3.486920 2.137914 2.703218 15 S 3.761527 3.826268 3.627011 3.352541 3.250207 16 O 4.801568 4.731819 4.113606 3.504391 3.618710 17 O 3.492489 3.356125 3.490566 3.794846 3.878665 18 H 4.919146 4.219096 2.770825 2.141008 3.452416 19 H 4.043618 2.701965 2.136731 3.485750 4.661787 6 7 8 9 10 6 C 0.000000 7 H 4.917861 0.000000 8 H 2.184515 5.560308 0.000000 9 H 3.441364 3.718613 2.492584 0.000000 10 C 4.217197 1.080280 4.572826 2.638355 0.000000 11 C 3.675079 2.700814 5.304862 4.657827 2.942139 12 H 2.131404 4.921036 4.307364 5.012647 4.655965 13 H 1.088896 6.001234 2.458432 4.304992 5.303736 14 H 4.045385 3.722804 5.937634 5.613762 4.022010 15 S 3.465452 4.747572 4.422242 4.522706 4.369794 16 O 4.269098 4.731848 5.603975 5.493638 4.670971 17 O 3.755264 4.648891 3.976902 3.749354 4.070132 18 H 4.600598 2.084086 6.002091 4.923068 2.700540 19 H 4.876021 1.800956 4.763673 2.437631 1.080219 11 12 13 14 15 11 C 0.000000 12 H 2.636198 0.000000 13 H 4.573303 2.495468 0.000000 14 H 1.080379 2.437003 4.766374 0.000000 15 S 3.971544 3.644589 3.992227 4.326242 0.000000 16 O 3.624834 3.710894 4.822045 3.751417 1.407142 17 O 4.629080 4.560302 4.360712 5.232321 1.406762 18 H 1.080577 3.716742 5.560776 1.800697 4.554645 19 H 4.022187 5.611027 5.934580 5.102124 4.983081 16 17 18 19 16 O 0.000000 17 O 2.627542 0.000000 18 H 4.104532 5.061317 0.000000 19 H 5.432176 4.393581 3.723376 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2035270 0.8119190 0.7388858 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7730014946 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-exo-IRC-pm6.chk" B after Tr= -0.000562 -0.000124 0.000446 Rot= 1.000000 0.000022 0.000043 0.000010 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121565505765E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=4.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.45D-07 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.78D-08 Max=6.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=9.64D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.83D-09 Max=2.31D-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 -0.000232568 -0.000041217 0.000191236 2 6 -0.000149441 -0.000039312 0.000129287 3 6 -0.000144978 -0.000036075 0.000114879 4 6 -0.000195600 -0.000037162 0.000152147 5 6 -0.000314634 -0.000047900 0.000242807 6 6 -0.000319260 -0.000056466 0.000255482 7 1 -0.000008455 -0.000003203 0.000006430 8 1 -0.000020330 -0.000003251 0.000016890 9 1 -0.000007307 -0.000002477 0.000008314 10 6 -0.000100448 -0.000037445 0.000082215 11 6 -0.000135627 -0.000029115 0.000089017 12 1 -0.000033164 -0.000005075 0.000023807 13 1 -0.000034375 -0.000004436 0.000024919 14 1 -0.000015136 -0.000002427 0.000009149 15 16 0.000881725 0.000155498 -0.000741594 16 8 0.000249385 0.000034869 -0.000101363 17 8 0.000586331 0.000161842 -0.000512388 18 1 -0.000000910 -0.000003826 0.000003395 19 1 -0.000005208 -0.000002823 0.000005371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000881725 RMS 0.000216429 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 = 0.000000012 at pt 63 Maximum DWI gradient std dev = 0.004040551 at pt 191 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 = 0.30520 NET REACTION COORDINATE UP TO THIS POINT = 10.98660 # 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 -0.684956 -2.124074 0.756939 2 6 0 -1.483322 -1.541597 -0.158173 3 6 0 -1.707631 -0.085431 -0.191803 4 6 0 -1.046985 0.727097 0.863959 5 6 0 -0.174889 0.013559 1.813590 6 6 0 -0.006929 -1.322394 1.768527 7 1 0 -2.666790 1.515889 -1.240708 8 1 0 -0.516245 -3.199382 0.773760 9 1 0 -1.991000 -2.127107 -0.925743 10 6 0 -2.471304 0.456919 -1.154865 11 6 0 -1.219650 2.054799 0.974885 12 1 0 0.319233 0.626005 2.568506 13 1 0 0.628917 -1.848484 2.478869 14 1 0 -0.737051 2.656345 1.731480 15 16 0 1.885303 0.220787 -0.729909 16 8 0 2.030217 1.614154 -0.598567 17 8 0 1.415118 -0.697697 -1.685912 18 1 0 -1.847475 2.635190 0.314111 19 1 0 -2.950123 -0.123725 -1.929746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346885 0.000000 3 C 2.470231 1.473725 0.000000 4 C 2.876056 2.526285 1.487040 0.000000 5 C 2.438474 2.831670 2.526004 1.473596 0.000000 6 C 1.457985 2.437203 2.874953 2.469893 1.347223 7 H 4.600825 3.452637 2.141125 2.770485 4.218448 8 H 1.088593 2.133539 3.471081 3.963213 3.394224 9 H 2.130066 1.090744 2.188014 3.498668 3.922328 10 C 3.675263 2.442042 1.343439 2.485424 3.779129 11 C 4.218575 3.779868 2.485934 1.343469 2.441641 12 H 3.442833 3.922050 3.497659 2.186836 1.090479 13 H 2.183404 3.392598 3.962360 3.471340 2.134456 14 H 4.879021 4.663735 3.486886 2.137907 2.703162 15 S 3.783559 3.844543 3.645888 3.375659 3.279744 16 O 4.814968 4.743171 4.126203 3.520657 3.639080 17 O 3.523121 3.383357 3.515507 3.820187 3.909030 18 H 4.919160 4.219148 2.770791 2.141012 3.452380 19 H 4.043595 2.701914 2.136750 3.485774 4.661902 6 7 8 9 10 6 C 0.000000 7 H 4.917947 0.000000 8 H 2.184502 5.560280 0.000000 9 H 3.441394 3.718510 2.492587 0.000000 10 C 4.217264 1.080279 4.572788 2.638253 0.000000 11 C 3.675049 2.700646 5.304870 4.657864 2.942056 12 H 2.131338 4.921213 4.307287 5.012642 4.656090 13 H 1.088879 6.001329 2.458397 4.304995 5.303798 14 H 4.045344 3.722692 5.937636 5.613789 4.021952 15 S 3.493441 4.760226 4.441397 4.536153 4.383648 16 O 4.286772 4.741717 5.615860 5.502206 4.681064 17 O 3.787560 4.664777 4.004819 3.771301 4.088940 18 H 4.600587 2.083645 6.002140 4.923140 2.700355 19 H 4.876107 1.800940 4.763652 2.437514 1.080211 11 12 13 14 15 11 C 0.000000 12 H 2.636141 0.000000 13 H 4.573268 2.495402 0.000000 14 H 1.080368 2.436930 4.766334 0.000000 15 S 3.988815 3.673733 4.019533 4.343629 0.000000 16 O 3.637520 3.732862 4.839847 3.764712 1.407026 17 O 4.647372 4.588379 4.391790 5.249761 1.406637 18 H 1.080574 3.716684 5.560757 1.800673 4.566503 19 H 4.022112 5.611154 5.934662 5.102064 4.993960 16 17 18 19 16 O 0.000000 17 O 2.627798 0.000000 18 H 4.112420 5.074716 0.000000 19 H 5.440225 4.409561 3.723216 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2018342 0.8038827 0.7329522 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.3311857956 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-exo-IRC-pm6.chk" B after Tr= -0.000557 -0.000119 0.000452 Rot= 1.000000 0.000020 0.000047 0.000007 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122676446617E-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=2.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=4.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.32D-07 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.72D-08 Max=6.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.81D-09 Max=2.30D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000206443 -0.000034337 0.000174186 2 6 -0.000121210 -0.000034256 0.000112195 3 6 -0.000129791 -0.000032193 0.000106841 4 6 -0.000184036 -0.000033404 0.000146558 5 6 -0.000306025 -0.000043630 0.000237178 6 6 -0.000305203 -0.000052465 0.000245891 7 1 -0.000008882 -0.000003037 0.000006810 8 1 -0.000017330 -0.000002663 0.000015014 9 1 -0.000003671 -0.000001539 0.000006823 10 6 -0.000094564 -0.000034273 0.000079578 11 6 -0.000125913 -0.000025999 0.000083893 12 1 -0.000033601 -0.000005153 0.000023189 13 1 -0.000033871 -0.000003941 0.000023767 14 1 -0.000014705 -0.000002224 0.000008686 15 16 0.000813374 0.000137397 -0.000695714 16 8 0.000237041 0.000026596 -0.000102769 17 8 0.000538626 0.000151595 -0.000480667 18 1 0.000000585 -0.000004049 0.000003418 19 1 -0.000004383 -0.000002425 0.000005122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000813374 RMS 0.000201622 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 18 Maximum DWI gradient std dev = 0.004670863 at pt 25 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 = 0.30520 NET REACTION COORDINATE UP TO THIS POINT = 11.29179 # 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 -0.692586 -2.125468 0.763512 2 6 0 -1.487754 -1.542741 -0.154199 3 6 0 -1.712477 -0.086660 -0.187751 4 6 0 -1.054107 0.725750 0.869513 5 6 0 -0.186756 0.011692 1.823062 6 6 0 -0.018652 -1.324210 1.778177 7 1 0 -2.671050 1.514511 -1.237407 8 1 0 -0.523812 -3.200772 0.780517 9 1 0 -1.992706 -2.128010 -0.923748 10 6 0 -2.474958 0.455635 -1.151798 11 6 0 -1.224414 2.053945 0.978153 12 1 0 0.304452 0.623826 2.580106 13 1 0 0.614138 -1.850612 2.490989 14 1 0 -0.743540 2.655398 1.735904 15 16 0 1.896877 0.222467 -0.739893 16 8 0 2.037175 1.615517 -0.601515 17 8 0 1.430385 -0.693555 -1.699898 18 1 0 -1.848442 2.634852 0.314247 19 1 0 -2.952220 -0.124941 -1.927680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346869 0.000000 3 C 2.470186 1.473702 0.000000 4 C 2.876000 2.526280 1.487033 0.000000 5 C 2.438435 2.831681 2.526038 1.473578 0.000000 6 C 1.457994 2.437230 2.874969 2.469853 1.347185 7 H 4.600809 3.452582 2.141119 2.770517 4.218609 8 H 1.088601 2.133528 3.471046 3.963169 3.394177 9 H 2.130063 1.090744 2.187997 3.498672 3.922340 10 C 3.675235 2.441983 1.343446 2.485453 3.779252 11 C 4.218578 3.779910 2.485905 1.343469 2.441598 12 H 3.442777 3.922045 3.497689 2.186824 1.090462 13 H 2.183403 3.392602 3.962362 3.471292 2.134416 14 H 4.879018 4.663766 3.486856 2.137902 2.703107 15 S 3.805042 3.861958 3.664404 3.398792 3.309787 16 O 4.828029 4.753925 4.138659 3.537179 3.660150 17 O 3.553276 3.409668 3.540126 3.845647 3.940021 18 H 4.919196 4.219220 2.770761 2.141018 3.452346 19 H 4.043583 2.701861 2.136768 3.485799 4.662030 6 7 8 9 10 6 C 0.000000 7 H 4.918059 0.000000 8 H 2.184491 5.560265 0.000000 9 H 3.441422 3.718399 2.492587 0.000000 10 C 4.217350 1.080278 4.572758 2.638142 0.000000 11 C 3.675028 2.700454 5.304899 4.657923 2.941963 12 H 2.131274 4.921417 4.307214 5.012637 4.656234 13 H 1.088863 6.001454 2.458369 4.304999 5.303883 14 H 4.045309 3.722566 5.937657 5.613836 4.021888 15 S 3.521666 4.773138 4.459815 4.548340 4.397382 16 O 4.304806 4.752046 5.627194 5.509789 4.691213 17 O 3.820266 4.680943 4.032057 3.791784 4.107646 18 H 4.600586 2.083142 6.002213 4.923240 2.700147 19 H 4.876211 1.800926 4.763636 2.437382 1.080204 11 12 13 14 15 11 C 0.000000 12 H 2.636082 0.000000 13 H 4.573238 2.495333 0.000000 14 H 1.080357 2.436853 4.766295 0.000000 15 S 4.006051 3.703957 4.047428 4.361252 0.000000 16 O 3.650415 3.756128 4.858258 3.778525 1.406919 17 O 4.665691 4.617537 4.423638 5.267463 1.406527 18 H 1.080572 3.716624 5.560745 1.800649 4.578016 19 H 4.022029 5.611301 5.934768 5.101999 5.004524 16 17 18 19 16 O 0.000000 17 O 2.628013 0.000000 18 H 4.120156 5.087807 0.000000 19 H 5.448116 4.425204 3.723039 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2001406 0.7959831 0.7271068 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8944888671 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-exo-IRC-pm6.chk" B after Tr= -0.000552 -0.000113 0.000458 Rot= 1.000000 0.000017 0.000051 0.000005 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123714582794E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-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=2.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.20D-07 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.24D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.65D-08 Max=6.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.98D-09 Max=9.43D-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 -0.000182722 -0.000027920 0.000158874 2 6 -0.000096071 -0.000029782 0.000097259 3 6 -0.000115829 -0.000028781 0.000099405 4 6 -0.000172723 -0.000029967 0.000140983 5 6 -0.000296926 -0.000039615 0.000230735 6 6 -0.000291595 -0.000048923 0.000235940 7 1 -0.000009162 -0.000003000 0.000007092 8 1 -0.000014627 -0.000002048 0.000013393 9 1 -0.000000364 -0.000000540 0.000005789 10 6 -0.000088847 -0.000031361 0.000076871 11 6 -0.000116428 -0.000023224 0.000078829 12 1 -0.000033939 -0.000005315 0.000022265 13 1 -0.000033386 -0.000003469 0.000022461 14 1 -0.000014252 -0.000002051 0.000008164 15 16 0.000745794 0.000120337 -0.000651502 16 8 0.000225843 0.000019584 -0.000103245 17 8 0.000496829 0.000142450 -0.000451788 18 1 0.000002033 -0.000004347 0.000003552 19 1 -0.000003628 -0.000002030 0.000004923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000745794 RMS 0.000187670 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 = 0.000000009 at pt 18 Maximum DWI gradient std dev = 0.005565636 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30520 NET REACTION COORDINATE UP TO THIS POINT = 11.59699 # 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 -0.699794 -2.126755 0.769923 2 6 0 -1.491521 -1.543763 -0.150571 3 6 0 -1.717113 -0.087827 -0.183739 4 6 0 -1.061275 0.724450 0.875191 5 6 0 -0.199036 0.009841 1.832930 6 6 0 -0.030596 -1.325985 1.788113 7 1 0 -2.675708 1.513101 -1.233735 8 1 0 -0.530665 -3.202012 0.786907 9 1 0 -1.993229 -2.128735 -0.922466 10 6 0 -2.478618 0.454371 -1.148620 11 6 0 -1.229109 2.053153 0.981445 12 1 0 0.288803 0.621611 2.592420 13 1 0 0.598846 -1.852720 2.503615 14 1 0 -0.750158 2.654499 1.740481 15 16 0 1.908201 0.224037 -0.749873 16 8 0 2.044271 1.616714 -0.604675 17 8 0 1.445469 -0.689411 -1.714001 18 1 0 -1.849034 2.634605 0.314182 19 1 0 -2.954136 -0.126122 -1.925624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346855 0.000000 3 C 2.470148 1.473683 0.000000 4 C 2.875955 2.526280 1.487028 0.000000 5 C 2.438398 2.831692 2.526074 1.473562 0.000000 6 C 1.458001 2.437257 2.874991 2.469819 1.347150 7 H 4.600808 3.452530 2.141114 2.770548 4.218783 8 H 1.088610 2.133518 3.471017 3.963135 3.394133 9 H 2.130060 1.090746 2.187982 3.498682 3.922352 10 C 3.675219 2.441926 1.343453 2.485481 3.779384 11 C 4.218595 3.779963 2.485879 1.343469 2.441557 12 H 3.442722 3.922040 3.497722 2.186815 1.090447 13 H 2.183404 3.392608 3.962371 3.471249 2.134378 14 H 4.879027 4.663807 3.486829 2.137898 2.703053 15 S 3.825917 3.878452 3.682482 3.421847 3.340240 16 O 4.840761 4.764100 4.150983 3.553949 3.681899 17 O 3.583013 3.435133 3.564482 3.871264 3.971658 18 H 4.919247 4.219309 2.770733 2.141025 3.452314 19 H 4.043583 2.701807 2.136787 3.485824 4.662166 6 7 8 9 10 6 C 0.000000 7 H 4.918190 0.000000 8 H 2.184481 5.560260 0.000000 9 H 3.441449 3.718285 2.492583 0.000000 10 C 4.217449 1.080277 4.572737 2.638027 0.000000 11 C 3.675013 2.700246 5.304943 4.657998 2.941862 12 H 2.131211 4.921641 4.307145 5.012634 4.656390 13 H 1.088849 6.001604 2.458347 4.305005 5.303987 14 H 4.045280 3.722431 5.937693 5.613897 4.021821 15 S 3.550053 4.786234 4.477451 4.559219 4.410922 16 O 4.323191 4.762841 5.637988 5.516411 4.701429 17 O 3.853413 4.697427 4.058671 3.810882 4.126299 18 H 4.600593 2.082596 6.002304 4.923362 2.699923 19 H 4.876330 1.800913 4.763626 2.437238 1.080197 11 12 13 14 15 11 C 0.000000 12 H 2.636022 0.000000 13 H 4.573212 2.495261 0.000000 14 H 1.080346 2.436775 4.766257 0.000000 15 S 4.023164 3.735163 4.075845 4.379027 0.000000 16 O 3.663506 3.780650 4.877262 3.792833 1.406821 17 O 4.684064 4.647786 4.456269 5.285447 1.406432 18 H 1.080570 3.716565 5.560739 1.800626 4.589103 19 H 4.021941 5.611460 5.934896 5.101931 5.014711 16 17 18 19 16 O 0.000000 17 O 2.628189 0.000000 18 H 4.127738 5.100623 0.000000 19 H 5.455865 4.440563 3.722848 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1984530 0.7882267 0.7213543 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.4631188525 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-exo-IRC-pm6.chk" B after Tr= -0.000546 -0.000108 0.000464 Rot= 1.000000 0.000015 0.000054 0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124684854091E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-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=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.96D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.08D-07 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.21D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.59D-08 Max=6.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.88D-09 Max=9.29D-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 -0.000161179 -0.000021937 0.000145094 2 6 -0.000073798 -0.000025819 0.000084267 3 6 -0.000103010 -0.000025799 0.000092490 4 6 -0.000161629 -0.000026818 0.000135373 5 6 -0.000287281 -0.000035840 0.000223459 6 6 -0.000278299 -0.000045799 0.000225557 7 1 -0.000009311 -0.000003084 0.000007286 8 1 -0.000012203 -0.000001407 0.000012002 9 1 0.000002622 0.000000510 0.000005173 10 6 -0.000083281 -0.000028698 0.000074076 11 6 -0.000107173 -0.000020777 0.000073815 12 1 -0.000034171 -0.000005553 0.000021057 13 1 -0.000032899 -0.000003016 0.000021007 14 1 -0.000013769 -0.000001907 0.000007584 15 16 0.000679136 0.000104186 -0.000608757 16 8 0.000215656 0.000013749 -0.000102929 17 8 0.000460105 0.000134360 -0.000425111 18 1 0.000003423 -0.000004707 0.000003792 19 1 -0.000002940 -0.000001643 0.000004765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679136 RMS 0.000174463 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 = 0.000000007 at pt 30 Maximum DWI gradient std dev = 0.006764901 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30520 NET REACTION COORDINATE UP TO THIS POINT = 11.90219 # 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 -0.706582 -2.127935 0.776177 2 6 0 -1.494634 -1.544664 -0.147271 3 6 0 -1.721535 -0.088935 -0.179767 4 6 0 -1.068472 0.723196 0.880982 5 6 0 -0.211708 0.008007 1.843167 6 6 0 -0.042749 -1.327721 1.798316 7 1 0 -2.680746 1.511657 -1.229707 8 1 0 -0.536814 -3.203103 0.792950 9 1 0 -1.992597 -2.129286 -0.921856 10 6 0 -2.482276 0.453124 -1.145338 11 6 0 -1.233716 2.052421 0.984752 12 1 0 0.272318 0.619363 2.605406 13 1 0 0.583062 -1.854810 2.516718 14 1 0 -0.756873 2.653647 1.745194 15 16 0 1.919208 0.225498 -0.759820 16 8 0 2.051525 1.617745 -0.608039 17 8 0 1.460426 -0.685261 -1.728250 18 1 0 -1.849234 2.634445 0.313919 19 1 0 -2.955875 -0.127274 -1.923576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346843 0.000000 3 C 2.470118 1.473665 0.000000 4 C 2.875917 2.526284 1.487023 0.000000 5 C 2.438364 2.831701 2.526111 1.473547 0.000000 6 C 1.458007 2.437282 2.875018 2.469792 1.347118 7 H 4.600818 3.452481 2.141110 2.770579 4.218965 8 H 1.088618 2.133508 3.470992 3.963110 3.394094 9 H 2.130059 1.090748 2.187968 3.498698 3.922364 10 C 3.675211 2.441871 1.343459 2.485509 3.779520 11 C 4.218620 3.780024 2.485856 1.343470 2.441517 12 H 3.442670 3.922036 3.497759 2.186809 1.090434 13 H 2.183406 3.392616 3.962387 3.471211 2.134342 14 H 4.879043 4.663854 3.486804 2.137896 2.703002 15 S 3.846129 3.893971 3.700046 3.444731 3.371001 16 O 4.853177 4.773718 4.163190 3.570964 3.704307 17 O 3.612394 3.459834 3.588632 3.897072 4.003957 18 H 4.919309 4.219407 2.770709 2.141033 3.452285 19 H 4.043591 2.701755 2.136805 3.485848 4.662307 6 7 8 9 10 6 C 0.000000 7 H 4.918335 0.000000 8 H 2.184472 5.560265 0.000000 9 H 3.441474 3.718170 2.492578 0.000000 10 C 4.217559 1.080277 4.572722 2.637911 0.000000 11 C 3.675003 2.700028 5.304998 4.658082 2.941758 12 H 2.131150 4.921876 4.307080 5.012632 4.656554 13 H 1.088835 6.001769 2.458331 4.305014 5.304103 14 H 4.045255 3.722293 5.937737 5.613966 4.021752 15 S 3.578523 4.799435 4.494269 4.568751 4.424195 16 O 4.341923 4.774108 5.648261 5.522105 4.711729 17 O 3.887024 4.714265 4.084722 3.828688 4.144950 18 H 4.600607 2.082030 6.002407 4.923497 2.699692 19 H 4.876460 1.800901 4.763623 2.437089 1.080191 11 12 13 14 15 11 C 0.000000 12 H 2.635965 0.000000 13 H 4.573188 2.495187 0.000000 14 H 1.080335 2.436700 4.766221 0.000000 15 S 4.040063 3.767244 4.104713 4.396864 0.000000 16 O 3.676783 3.806386 4.896848 3.807610 1.406733 17 O 4.702519 4.679126 4.489695 5.303729 1.406350 18 H 1.080570 3.716510 5.560737 1.800602 4.599685 19 H 4.021850 5.611628 5.935037 5.101863 5.024462 16 17 18 19 16 O 0.000000 17 O 2.628328 0.000000 18 H 4.135167 5.113194 0.000000 19 H 5.463496 4.455695 3.722651 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1967792 0.7806187 0.7156986 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.0372505212 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-exo-IRC-pm6.chk" B after Tr= -0.000539 -0.000102 0.000469 Rot= 1.000000 0.000014 0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125591441804E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.02D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=4.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.95D-07 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.18D-07 Max=2.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.53D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.79D-09 Max=9.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000141628 -0.000016361 0.000132679 2 6 -0.000054171 -0.000022318 0.000073029 3 6 -0.000091243 -0.000023205 0.000086014 4 6 -0.000150749 -0.000023935 0.000129730 5 6 -0.000277102 -0.000032289 0.000215390 6 6 -0.000265229 -0.000043050 0.000214726 7 1 -0.000009336 -0.000003277 0.000007396 8 1 -0.000010032 -0.000000745 0.000010815 9 1 0.000005301 0.000001600 0.000004910 10 6 -0.000077876 -0.000026275 0.000071204 11 6 -0.000098145 -0.000018639 0.000068843 12 1 -0.000034290 -0.000005856 0.000019586 13 1 -0.000032393 -0.000002587 0.000019413 14 1 -0.000013260 -0.000001786 0.000006957 15 16 0.000613666 0.000088849 -0.000567419 16 8 0.000206351 0.000009000 -0.000101945 17 8 0.000427700 0.000127266 -0.000400091 18 1 0.000004752 -0.000005124 0.000004122 19 1 -0.000002316 -0.000001266 0.000004641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000613666 RMS 0.000161931 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 20 Maximum DWI gradient std dev = 0.008303870 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30520 NET REACTION COORDINATE UP TO THIS POINT = 12.20738 # 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 -0.712955 -2.129012 0.782282 2 6 0 -1.497105 -1.545448 -0.144281 3 6 0 -1.725740 -0.089985 -0.175835 4 6 0 -1.075683 0.721988 0.886874 5 6 0 -0.224749 0.006188 1.853746 6 6 0 -0.055095 -1.329418 1.808767 7 1 0 -2.686142 1.510172 -1.225342 8 1 0 -0.542273 -3.204050 0.798666 9 1 0 -1.990840 -2.129665 -0.921877 10 6 0 -2.485928 0.451890 -1.141954 11 6 0 -1.238210 2.051749 0.988064 12 1 0 0.255028 0.617082 2.619018 13 1 0 0.566805 -1.856883 2.530264 14 1 0 -0.763654 2.652843 1.750024 15 16 0 1.929832 0.226852 -0.769705 16 8 0 2.058959 1.618614 -0.611601 17 8 0 1.475313 -0.681099 -1.742672 18 1 0 -1.849026 2.634369 0.313462 19 1 0 -2.957440 -0.128401 -1.921532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346832 0.000000 3 C 2.470092 1.473649 0.000000 4 C 2.875885 2.526291 1.487019 0.000000 5 C 2.438331 2.831709 2.526148 1.473533 0.000000 6 C 1.458013 2.437306 2.875047 2.469768 1.347089 7 H 4.600835 3.452436 2.141107 2.770608 4.219148 8 H 1.088626 2.133498 3.470972 3.963090 3.394059 9 H 2.130058 1.090751 2.187956 3.498717 3.922375 10 C 3.675211 2.441819 1.343466 2.485535 3.779656 11 C 4.218649 3.780087 2.485834 1.343472 2.441481 12 H 3.442619 3.922032 3.497798 2.186806 1.090422 13 H 2.183411 3.392626 3.962407 3.471178 2.134307 14 H 4.879061 4.663904 3.486782 2.137894 2.702955 15 S 3.865629 3.908466 3.717025 3.467353 3.401971 16 O 4.865298 4.782810 4.175303 3.588224 3.727355 17 O 3.641478 3.483852 3.612635 3.923104 4.036928 18 H 4.919375 4.219508 2.770689 2.141042 3.452259 19 H 4.043608 2.701706 2.136824 3.485873 4.662449 6 7 8 9 10 6 C 0.000000 7 H 4.918486 0.000000 8 H 2.184465 5.560277 0.000000 9 H 3.441500 3.718058 2.492573 0.000000 10 C 4.217673 1.080278 4.572712 2.637797 0.000000 11 C 3.674997 2.699811 5.305056 4.658170 2.941653 12 H 2.131091 4.922113 4.307020 5.012632 4.656720 13 H 1.088824 6.001942 2.458321 4.305025 5.304225 14 H 4.045234 3.722158 5.937785 5.614038 4.021686 15 S 3.606998 4.812664 4.510231 4.576899 4.437133 16 O 4.360998 4.785857 5.658035 5.526911 4.722130 17 O 3.921120 4.731491 4.110272 3.845292 4.163647 18 H 4.600624 2.081466 6.002513 4.923636 2.699462 19 H 4.876595 1.800890 4.763625 2.436941 1.080186 11 12 13 14 15 11 C 0.000000 12 H 2.635913 0.000000 13 H 4.573168 2.495113 0.000000 14 H 1.080325 2.436635 4.766186 0.000000 15 S 4.056661 3.800092 4.133956 4.414673 0.000000 16 O 3.690239 3.833293 4.917004 3.822832 1.406653 17 O 4.721079 4.711551 4.523918 5.322318 1.406281 18 H 1.080570 3.716461 5.560738 1.800579 4.609682 19 H 4.021759 5.611799 5.935186 5.101797 5.033720 16 17 18 19 16 O 0.000000 17 O 2.628430 0.000000 18 H 4.142445 5.125549 0.000000 19 H 5.471036 4.470656 3.722456 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1951277 0.7731637 0.7101427 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6170441477 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-exo-IRC-pm6.chk" B after Tr= -0.000532 -0.000097 0.000474 Rot= 1.000000 0.000012 0.000061 -0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126437981569E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-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=2.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.94D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.83D-07 Max=1.13D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.15D-07 Max=2.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.48D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.70D-09 Max=8.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000123898 -0.000011166 0.000121461 2 6 -0.000036973 -0.000019222 0.000063346 3 6 -0.000080472 -0.000020963 0.000079941 4 6 -0.000140092 -0.000021294 0.000124050 5 6 -0.000266470 -0.000028960 0.000206633 6 6 -0.000252341 -0.000040652 0.000203481 7 1 -0.000009251 -0.000003567 0.000007433 8 1 -0.000008090 -0.000000066 0.000009806 9 1 0.000007694 0.000002716 0.000004980 10 6 -0.000072618 -0.000024070 0.000068247 11 6 -0.000089353 -0.000016798 0.000063912 12 1 -0.000034298 -0.000006219 0.000017881 13 1 -0.000031864 -0.000002175 0.000017695 14 1 -0.000012729 -0.000001688 0.000006294 15 16 0.000549742 0.000074292 -0.000527595 16 8 0.000197800 0.000005217 -0.000100394 17 8 0.000398953 0.000121109 -0.000376250 18 1 0.000006016 -0.000005594 0.000004534 19 1 -0.000001755 -0.000000901 0.000004547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000549742 RMS 0.000150041 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 = 0.000000009 at pt 22 Maximum DWI gradient std dev = 0.010213882 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30520 NET REACTION COORDINATE UP TO THIS POINT = 12.51258 # 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 -0.718918 -2.129987 0.788245 2 6 0 -1.498948 -1.546117 -0.141583 3 6 0 -1.729727 -0.090980 -0.171943 4 6 0 -1.082893 0.720825 0.892855 5 6 0 -0.238138 0.004383 1.864639 6 6 0 -0.067619 -1.331079 1.819445 7 1 0 -2.691878 1.508642 -1.220659 8 1 0 -0.547055 -3.204854 0.804075 9 1 0 -1.987992 -2.129875 -0.922486 10 6 0 -2.489565 0.450664 -1.138475 11 6 0 -1.242572 2.051133 0.991371 12 1 0 0.236966 0.614768 2.633212 13 1 0 0.550097 -1.858943 2.544220 14 1 0 -0.770469 2.652086 1.754951 15 16 0 1.940010 0.228101 -0.779501 16 8 0 2.066597 1.619326 -0.615358 17 8 0 1.490182 -0.676920 -1.757285 18 1 0 -1.848394 2.634373 0.312812 19 1 0 -2.958833 -0.129510 -1.919486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346823 0.000000 3 C 2.470070 1.473636 0.000000 4 C 2.875856 2.526299 1.487016 0.000000 5 C 2.438301 2.831717 2.526183 1.473521 0.000000 6 C 1.458019 2.437330 2.875078 2.469749 1.347063 7 H 4.600858 3.452396 2.141105 2.770637 4.219324 8 H 1.088635 2.133490 3.470955 3.963074 3.394028 9 H 2.130059 1.090755 2.187946 3.498737 3.922386 10 C 3.675214 2.441771 1.343471 2.485561 3.779786 11 C 4.218677 3.780148 2.485814 1.343474 2.441448 12 H 3.442571 3.922028 3.497836 2.186805 1.090412 13 H 2.183418 3.392638 3.962428 3.471148 2.134275 14 H 4.879078 4.663950 3.486762 2.137894 2.702914 15 S 3.884367 3.921890 3.733351 3.489627 3.433054 16 O 4.877145 4.791409 4.187342 3.605731 3.751031 17 O 3.670320 3.507263 3.636543 3.949386 4.070577 18 H 4.919439 4.219607 2.770672 2.141053 3.452237 19 H 4.043629 2.701662 2.136842 3.485898 4.662586 6 7 8 9 10 6 C 0.000000 7 H 4.918636 0.000000 8 H 2.184460 5.560293 0.000000 9 H 3.441525 3.717953 2.492567 0.000000 10 C 4.217786 1.080279 4.572707 2.637690 0.000000 11 C 3.674993 2.699604 5.305112 4.658254 2.941553 12 H 2.131034 4.922343 4.306964 5.012633 4.656879 13 H 1.088813 6.002112 2.458317 4.305038 5.304345 14 H 4.045215 3.722033 5.937830 5.614106 4.021624 15 S 3.635401 4.825847 4.525305 4.583634 4.449666 16 O 4.380415 4.798096 5.667334 5.530871 4.732656 17 O 3.955713 4.749135 4.135377 3.860786 4.182435 18 H 4.600643 2.080929 6.002615 4.923770 2.699244 19 H 4.876730 1.800879 4.763633 2.436802 1.080182 11 12 13 14 15 11 C 0.000000 12 H 2.635871 0.000000 13 H 4.573150 2.495039 0.000000 14 H 1.080315 2.436583 4.766155 0.000000 15 S 4.072870 3.833600 4.163501 4.432364 0.000000 16 O 3.703867 3.861333 4.937718 3.838476 1.406583 17 O 4.739760 4.745047 4.558934 5.341220 1.406225 18 H 1.080570 3.716421 5.560741 1.800555 4.619015 19 H 4.021672 5.611964 5.935336 5.101735 5.042432 16 17 18 19 16 O 0.000000 17 O 2.628497 0.000000 18 H 4.149575 5.137709 0.000000 19 H 5.478514 4.485499 3.722268 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1935076 0.7658653 0.7046890 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2026658709 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-exo-IRC-pm6.chk" B after Tr= -0.000523 -0.000093 0.000478 Rot= 1.000000 0.000011 0.000063 -0.000005 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127227749944E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-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=2.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=7.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.92D-06 Max=4.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.74D-07 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.13D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.42D-08 Max=6.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.61D-09 Max=8.77D-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 -0.000107833 -0.000006334 0.000111317 2 6 -0.000021990 -0.000016493 0.000055041 3 6 -0.000070619 -0.000019043 0.000074217 4 6 -0.000129692 -0.000018870 0.000118376 5 6 -0.000255474 -0.000025843 0.000197297 6 6 -0.000239659 -0.000038574 0.000191901 7 1 -0.000009071 -0.000003942 0.000007407 8 1 -0.000006361 0.000000624 0.000008956 9 1 0.000009809 0.000003851 0.000005325 10 6 -0.000067526 -0.000022068 0.000065235 11 6 -0.000080821 -0.000015244 0.000059041 12 1 -0.000034208 -0.000006631 0.000015976 13 1 -0.000031308 -0.000001784 0.000015873 14 1 -0.000012175 -0.000001607 0.000005595 15 16 0.000487826 0.000060504 -0.000489499 16 8 0.000189864 0.000002260 -0.000098368 17 8 0.000373269 0.000115851 -0.000353180 18 1 0.000007219 -0.000006109 0.000005016 19 1 -0.000001250 -0.000000548 0.000004473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489499 RMS 0.000138789 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 = 0.000000010 at pt 16 Maximum DWI gradient std dev = 0.012531712 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30520 NET REACTION COORDINATE UP TO THIS POINT = 12.81778 # 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 -0.724476 -2.130862 0.794072 2 6 0 -1.500177 -1.546672 -0.139159 3 6 0 -1.733494 -0.091924 -0.168091 4 6 0 -1.090088 0.719704 0.898914 5 6 0 -0.251856 0.002590 1.875821 6 6 0 -0.080309 -1.332706 1.830330 7 1 0 -2.697933 1.507062 -1.215674 8 1 0 -0.551174 -3.205517 0.809194 9 1 0 -1.984086 -2.129917 -0.923642 10 6 0 -2.493181 0.449442 -1.134904 11 6 0 -1.246777 2.050571 0.994663 12 1 0 0.218163 0.612418 2.647942 13 1 0 0.532960 -1.860995 2.558550 14 1 0 -0.777283 2.651375 1.759955 15 16 0 1.949683 0.229248 -0.789184 16 8 0 2.074460 1.619886 -0.619304 17 8 0 1.505078 -0.672719 -1.772101 18 1 0 -1.847317 2.634452 0.311971 19 1 0 -2.960059 -0.130605 -1.917437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346815 0.000000 3 C 2.470050 1.473623 0.000000 4 C 2.875829 2.526307 1.487014 0.000000 5 C 2.438272 2.831724 2.526214 1.473510 0.000000 6 C 1.458024 2.437353 2.875108 2.469731 1.347039 7 H 4.600881 3.452360 2.141104 2.770664 4.219487 8 H 1.088644 2.133483 3.470941 3.963059 3.394000 9 H 2.130061 1.090760 2.187938 3.498755 3.922398 10 C 3.675219 2.441728 1.343477 2.485584 3.779905 11 C 4.218699 3.780201 2.485795 1.343476 2.441420 12 H 3.442526 3.922026 3.497871 2.186808 1.090403 13 H 2.183427 3.392650 3.962448 3.471121 2.134246 14 H 4.879089 4.663990 3.486744 2.137894 2.702880 15 S 3.902301 3.934204 3.748960 3.511471 3.464159 16 O 4.888741 4.799548 4.199333 3.623490 3.775320 17 O 3.698965 3.530135 3.660399 3.975934 4.104899 18 H 4.919494 4.219695 2.770657 2.141065 3.452220 19 H 4.043655 2.701624 2.136860 3.485922 4.662715 6 7 8 9 10 6 C 0.000000 7 H 4.918777 0.000000 8 H 2.184457 5.560311 0.000000 9 H 3.441551 3.717859 2.492564 0.000000 10 C 4.217892 1.080281 4.572705 2.637594 0.000000 11 C 3.674990 2.699416 5.305160 4.658326 2.941462 12 H 2.130981 4.922554 4.306913 5.012636 4.657024 13 H 1.088804 6.002270 2.458319 4.305055 5.304456 14 H 4.045197 3.721924 5.937866 5.614162 4.021570 15 S 3.663662 4.838909 4.539462 4.588931 4.461732 16 O 4.400174 4.810834 5.676185 5.534026 4.743325 17 O 3.990807 4.767217 4.160087 3.875252 4.201351 18 H 4.600660 2.080446 6.002704 4.923887 2.699048 19 H 4.876860 1.800870 4.763647 2.436679 1.080179 11 12 13 14 15 11 C 0.000000 12 H 2.635843 0.000000 13 H 4.573134 2.494966 0.000000 14 H 1.080306 2.436551 4.766127 0.000000 15 S 4.088605 3.867663 4.193273 4.449849 0.000000 16 O 3.717660 3.890467 4.958983 3.854514 1.406521 17 O 4.758572 4.779593 4.594731 5.360428 1.406181 18 H 1.080571 3.716395 5.560745 1.800532 4.627609 19 H 4.021591 5.612118 5.935477 5.101679 5.050547 16 17 18 19 16 O 0.000000 17 O 2.628531 0.000000 18 H 4.156556 5.149689 0.000000 19 H 5.485959 4.500274 3.722096 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1919285 0.7587271 0.6993400 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.7943114944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-exo-IRC-pm6.chk" B after Tr= -0.000514 -0.000088 0.000481 Rot= 1.000000 0.000010 0.000066 -0.000007 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127963812313E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-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=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=7.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.67D-07 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.10D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.37D-08 Max=6.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.53D-09 Max=8.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000093305 -0.000001845 0.000102148 2 6 -0.000009019 -0.000014089 0.000047953 3 6 -0.000061640 -0.000017408 0.000068824 4 6 -0.000119586 -0.000016641 0.000112741 5 6 -0.000244259 -0.000022939 0.000187531 6 6 -0.000227214 -0.000036791 0.000180077 7 1 -0.000008804 -0.000004387 0.000007323 8 1 -0.000004827 0.000001322 0.000008246 9 1 0.000011671 0.000004992 0.000005903 10 6 -0.000062603 -0.000020255 0.000062184 11 6 -0.000072569 -0.000013963 0.000054239 12 1 -0.000034031 -0.000007090 0.000013903 13 1 -0.000030731 -0.000001415 0.000013971 14 1 -0.000011608 -0.000001544 0.000004881 15 16 0.000428409 0.000047538 -0.000453393 16 8 0.000182419 -0.000000037 -0.000095949 17 8 0.000350133 0.000111432 -0.000330564 18 1 0.000008361 -0.000006669 0.000005564 19 1 -0.000000798 -0.000000209 0.000004418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453393 RMS 0.000128189 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 = 0.000000011 at pt 8 Maximum DWI gradient std dev = 0.015298671 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30520 NET REACTION COORDINATE UP TO THIS POINT = 13.12297 # 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 -0.729634 -2.131640 0.799768 2 6 0 -1.500806 -1.547115 -0.136991 3 6 0 -1.737041 -0.092818 -0.164279 4 6 0 -1.097253 0.718624 0.905039 5 6 0 -0.265883 0.000806 1.887264 6 6 0 -0.093151 -1.334302 1.841398 7 1 0 -2.704287 1.505423 -1.210407 8 1 0 -0.554643 -3.206042 0.814041 9 1 0 -1.979154 -2.129793 -0.925305 10 6 0 -2.496771 0.448218 -1.131249 11 6 0 -1.250803 2.050061 0.997930 12 1 0 0.198647 0.610029 2.663166 13 1 0 0.515413 -1.863042 2.573217 14 1 0 -0.784063 2.650706 1.765017 15 16 0 1.958798 0.230299 -0.798731 16 8 0 2.082570 1.620300 -0.623436 17 8 0 1.520038 -0.668491 -1.787122 18 1 0 -1.845776 2.634603 0.310940 19 1 0 -2.961121 -0.131692 -1.915381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346808 0.000000 3 C 2.470030 1.473612 0.000000 4 C 2.875801 2.526313 1.487012 0.000000 5 C 2.438245 2.831732 2.526242 1.473501 0.000000 6 C 1.458030 2.437376 2.875134 2.469715 1.347017 7 H 4.600901 3.452330 2.141103 2.770690 4.219627 8 H 1.088653 2.133476 3.470927 3.963042 3.393975 9 H 2.130066 1.090766 2.187932 3.498769 3.922409 10 C 3.675224 2.441691 1.343481 2.485606 3.780008 11 C 4.218709 3.780241 2.485777 1.343477 2.441398 12 H 3.442485 3.922026 3.497902 2.186815 1.090396 13 H 2.183439 3.392665 3.962465 3.471097 2.134218 14 H 4.879088 4.664018 3.486728 2.137894 2.702855 15 S 3.919390 3.945372 3.763795 3.532809 3.495203 16 O 4.900107 4.807259 4.211297 3.641501 3.800211 17 O 3.727442 3.552522 3.684235 4.002753 4.139878 18 H 4.919532 4.219765 2.770646 2.141078 3.452208 19 H 4.043682 2.701595 2.136878 3.485945 4.662829 6 7 8 9 10 6 C 0.000000 7 H 4.918901 0.000000 8 H 2.184456 5.560329 0.000000 9 H 3.441578 3.717781 2.492563 0.000000 10 C 4.217985 1.080283 4.572705 2.637514 0.000000 11 C 3.674984 2.699259 5.305193 4.658380 2.941384 12 H 2.130931 4.922735 4.306866 5.012640 4.657149 13 H 1.088796 6.002403 2.458326 4.305076 5.304550 14 H 4.045180 3.721838 5.937885 5.614200 4.021526 15 S 3.691714 4.851781 4.552675 4.592768 4.473271 16 O 4.420276 4.824078 5.684611 5.536418 4.754158 17 O 4.026394 4.785753 4.184437 3.888763 4.220423 18 H 4.600674 2.080045 6.002771 4.923978 2.698885 19 H 4.876978 1.800861 4.763666 2.436579 1.080177 11 12 13 14 15 11 C 0.000000 12 H 2.635831 0.000000 13 H 4.573120 2.494897 0.000000 14 H 1.080297 2.436546 4.766105 0.000000 15 S 4.103786 3.902186 4.223206 4.467041 0.000000 16 O 3.731607 3.920659 4.980787 3.870921 1.406468 17 O 4.777510 4.815159 4.631283 5.379930 1.406148 18 H 1.080573 3.716387 5.560749 1.800509 4.635389 19 H 4.021520 5.612252 5.935603 5.101633 5.058019 16 17 18 19 16 O 0.000000 17 O 2.628531 0.000000 18 H 4.163385 5.161493 0.000000 19 H 5.493398 4.515019 3.721948 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1903999 0.7517524 0.6940979 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3922160544 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-exo-IRC-pm6.chk" B after Tr= -0.000504 -0.000084 0.000484 Rot= 1.000000 0.000009 0.000068 -0.000009 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128649124919E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-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=1.47D-02 Max=2.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=1.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.07D-07 Max=2.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.32D-08 Max=6.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.45D-09 Max=8.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080202 0.000002315 0.000093864 2 6 0.000002136 -0.000011975 0.000041927 3 6 -0.000053471 -0.000016033 0.000063742 4 6 -0.000109827 -0.000014590 0.000107201 5 6 -0.000232958 -0.000020236 0.000177476 6 6 -0.000215083 -0.000035290 0.000168137 7 1 -0.000008465 -0.000004893 0.000007194 8 1 -0.000003467 0.000002022 0.000007659 9 1 0.000013296 0.000006133 0.000006675 10 6 -0.000057866 -0.000018608 0.000059120 11 6 -0.000064631 -0.000012951 0.000049536 12 1 -0.000033784 -0.000007590 0.000011691 13 1 -0.000030139 -0.000001068 0.000012008 14 1 -0.000011032 -0.000001494 0.000004155 15 16 0.000372003 0.000035492 -0.000419571 16 8 0.000175341 -0.000001858 -0.000093209 17 8 0.000329093 0.000107781 -0.000308150 18 1 0.000009449 -0.000007272 0.000006172 19 1 -0.000000395 0.000000115 0.000004374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419571 RMS 0.000118266 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 = 0.000000011 at pt 20 Maximum DWI gradient std dev = 0.018556550 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30519 NET REACTION COORDINATE UP TO THIS POINT = 13.42817 # 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 -0.734395 -2.132322 0.805335 2 6 0 -1.500847 -1.547450 -0.135064 3 6 0 -1.740365 -0.093665 -0.160508 4 6 0 -1.104375 0.717582 0.911219 5 6 0 -0.280203 -0.000973 1.898944 6 6 0 -0.106133 -1.335872 1.852630 7 1 0 -2.710921 1.503721 -1.204875 8 1 0 -0.557472 -3.206429 0.818630 9 1 0 -1.973226 -2.129501 -0.927438 10 6 0 -2.500327 0.446989 -1.127514 11 6 0 -1.254623 2.049599 1.001160 12 1 0 0.178444 0.607596 2.678840 13 1 0 0.497475 -1.865093 2.588186 14 1 0 -0.790772 2.650078 1.770116 15 16 0 1.967308 0.231260 -0.808126 16 8 0 2.090945 1.620577 -0.627747 17 8 0 1.535087 -0.664236 -1.802341 18 1 0 -1.843747 2.634820 0.309719 19 1 0 -2.962022 -0.132777 -1.913318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346802 0.000000 3 C 2.470010 1.473603 0.000000 4 C 2.875769 2.526315 1.487012 0.000000 5 C 2.438220 2.831740 2.526263 1.473492 0.000000 6 C 1.458037 2.437400 2.875155 2.469699 1.346997 7 H 4.600914 3.452306 2.141103 2.770714 4.219737 8 H 1.088662 2.133472 3.470915 3.963021 3.393952 9 H 2.130074 1.090771 2.187929 3.498777 3.922422 10 C 3.675224 2.441660 1.343484 2.485626 3.780088 11 C 4.218702 3.780263 2.485759 1.343478 2.441384 12 H 3.442447 3.922026 3.497926 2.186825 1.090390 13 H 2.183454 3.392680 3.962474 3.471073 2.134193 14 H 4.879071 4.664028 3.486713 2.137895 2.702841 15 S 3.935603 3.955366 3.777807 3.553574 3.526112 16 O 4.911265 4.814571 4.223254 3.659765 3.825694 17 O 3.755768 3.574461 3.708066 4.029836 4.175488 18 H 4.919547 4.219810 2.770638 2.141092 3.452203 19 H 4.043708 2.701577 2.136894 3.485968 4.662924 6 7 8 9 10 6 C 0.000000 7 H 4.918998 0.000000 8 H 2.184456 5.560344 0.000000 9 H 3.441607 3.717723 2.492566 0.000000 10 C 4.218058 1.080285 4.572705 2.637455 0.000000 11 C 3.674975 2.699143 5.305202 4.658407 2.941325 12 H 2.130886 4.922876 4.306825 5.012646 4.657245 13 H 1.088789 6.002501 2.458338 4.305100 5.304618 14 H 4.045162 3.721784 5.937882 5.614212 4.021497 15 S 3.719500 4.864400 4.564927 4.595131 4.484229 16 O 4.440721 4.837835 5.692636 5.538085 4.765171 17 O 4.062450 4.804746 4.208448 3.901373 4.239667 18 H 4.600681 2.079753 6.002807 4.924031 2.698767 19 H 4.877079 1.800852 4.763689 2.436510 1.080175 11 12 13 14 15 11 C 0.000000 12 H 2.635842 0.000000 13 H 4.573107 2.494833 0.000000 14 H 1.080290 2.436574 4.766087 0.000000 15 S 4.118339 3.937080 4.253238 4.483863 0.000000 16 O 3.745694 3.951874 5.003125 3.887662 1.406423 17 O 4.796561 4.851702 4.668556 5.399699 1.406126 18 H 1.080574 3.716399 5.560751 1.800486 4.642286 19 H 4.021462 5.612360 5.935703 5.101598 5.064807 16 17 18 19 16 O 0.000000 17 O 2.628501 0.000000 18 H 4.170052 5.173112 0.000000 19 H 5.500856 4.529763 3.721831 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1889319 0.7449444 0.6889647 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9966623335 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-exo-IRC-pm6.chk" B after Tr= -0.000494 -0.000081 0.000486 Rot= 1.000000 0.000008 0.000070 -0.000010 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129286591684E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=4.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.54D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.04D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.27D-08 Max=5.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.38D-09 Max=8.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068421 0.000006173 0.000086403 2 6 0.000011661 -0.000010121 0.000036823 3 6 -0.000046064 -0.000014892 0.000058949 4 6 -0.000100447 -0.000012694 0.000101805 5 6 -0.000221705 -0.000017733 0.000167271 6 6 -0.000203348 -0.000034057 0.000156190 7 1 -0.000008067 -0.000005448 0.000007028 8 1 -0.000002272 0.000002724 0.000007184 9 1 0.000014708 0.000007267 0.000007610 10 6 -0.000053328 -0.000017112 0.000056072 11 6 -0.000057042 -0.000012197 0.000044962 12 1 -0.000033485 -0.000008126 0.000009367 13 1 -0.000029545 -0.000000745 0.000010007 14 1 -0.000010456 -0.000001457 0.000003426 15 16 0.000319101 0.000024501 -0.000388275 16 8 0.000168521 -0.000003393 -0.000090215 17 8 0.000309743 0.000104803 -0.000285786 18 1 0.000010481 -0.000007919 0.000006836 19 1 -0.000000037 0.000000425 0.000004341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388275 RMS 0.000109043 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 = 0.000000011 at pt 26 Maximum DWI gradient std dev = 0.022352389 at pt 50 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30519 NET REACTION COORDINATE UP TO THIS POINT = 13.73336 # 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 -0.738765 -2.132912 0.810778 2 6 0 -1.500312 -1.547676 -0.133365 3 6 0 -1.743467 -0.094469 -0.156780 4 6 0 -1.111439 0.716575 0.917442 5 6 0 -0.294800 -0.002752 1.910835 6 6 0 -0.119244 -1.337420 1.864002 7 1 0 -2.717814 1.501948 -1.199095 8 1 0 -0.559675 -3.206683 0.822974 9 1 0 -1.966329 -2.129041 -0.930006 10 6 0 -2.503844 0.445750 -1.123706 11 6 0 -1.258213 2.049181 1.004343 12 1 0 0.157577 0.605114 2.694923 13 1 0 0.479162 -1.867154 2.603422 14 1 0 -0.797376 2.649487 1.775235 15 16 0 1.975177 0.232139 -0.817359 16 8 0 2.099599 1.620723 -0.632233 17 8 0 1.550238 -0.659955 -1.817735 18 1 0 -1.841205 2.635099 0.308306 19 1 0 -2.962764 -0.133864 -1.911246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346797 0.000000 3 C 2.469988 1.473595 0.000000 4 C 2.875732 2.526311 1.487012 0.000000 5 C 2.438198 2.831749 2.526277 1.473486 0.000000 6 C 1.458045 2.437424 2.875168 2.469681 1.346979 7 H 4.600916 3.452288 2.141102 2.770736 4.219808 8 H 1.088672 2.133468 3.470901 3.962993 3.393931 9 H 2.130084 1.090777 2.187929 3.498776 3.922435 10 C 3.675217 2.441638 1.343486 2.485643 3.780141 11 C 4.218672 3.780260 2.485742 1.343478 2.441377 12 H 3.442414 3.922029 3.497941 2.186839 1.090385 13 H 2.183471 3.392696 3.962475 3.471051 2.134171 14 H 4.879032 4.664016 3.486698 2.137895 2.702840 15 S 3.950921 3.964166 3.790956 3.573710 3.556826 16 O 4.922232 4.821512 4.235220 3.678279 3.851754 17 O 3.783941 3.595970 3.731894 4.057160 4.211687 18 H 4.919530 4.219820 2.770631 2.141107 3.452206 19 H 4.043732 2.701571 2.136911 3.485990 4.662995 6 7 8 9 10 6 C 0.000000 7 H 4.919059 0.000000 8 H 2.184459 5.560353 0.000000 9 H 3.441639 3.717690 2.492575 0.000000 10 C 4.218106 1.080288 4.572703 2.637421 0.000000 11 C 3.674961 2.699081 5.305182 4.658398 2.941289 12 H 2.130844 4.922962 4.306789 5.012653 4.657304 13 H 1.088783 6.002553 2.458356 4.305128 5.304652 14 H 4.045142 3.721769 5.937847 5.614189 4.021486 15 S 3.746974 4.876710 4.576205 4.596012 4.494563 16 O 4.461509 4.852103 5.700281 5.539059 4.776378 17 O 4.098941 4.824189 4.232126 3.913121 4.259088 18 H 4.600679 2.079600 6.002800 4.924034 2.698703 19 H 4.877156 1.800844 4.763718 2.436482 1.080175 11 12 13 14 15 11 C 0.000000 12 H 2.635878 0.000000 13 H 4.573096 2.494774 0.000000 14 H 1.080284 2.436642 4.766077 0.000000 15 S 4.132197 3.972266 4.283320 4.500241 0.000000 16 O 3.759901 3.984077 5.025989 3.904705 1.406385 17 O 4.815697 4.889169 4.706502 5.419698 1.406114 18 H 1.080576 3.716437 5.560750 1.800462 4.648237 19 H 4.021422 5.612433 5.935770 5.101577 5.070878 16 17 18 19 16 O 0.000000 17 O 2.628442 0.000000 18 H 4.176542 5.184526 0.000000 19 H 5.508354 4.544524 3.721755 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1875344 0.7383061 0.6839422 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6079741821 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-exo-IRC-pm6.chk" B after Tr= -0.000482 -0.000078 0.000487 Rot= 1.000000 0.000007 0.000072 -0.000012 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129879080199E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-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=1.47D-02 Max=2.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.87D-06 Max=4.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.47D-07 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.02D-07 Max=2.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.23D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.32D-09 Max=8.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057878 0.000009743 0.000079700 2 6 0.000019732 -0.000008506 0.000032526 3 6 -0.000039379 -0.000013957 0.000054434 4 6 -0.000091489 -0.000010932 0.000096604 5 6 -0.000210637 -0.000015420 0.000157046 6 6 -0.000192072 -0.000033073 0.000144344 7 1 -0.000007619 -0.000006045 0.000006834 8 1 -0.000001228 0.000003424 0.000006808 9 1 0.000015925 0.000008392 0.000008681 10 6 -0.000048997 -0.000015750 0.000053065 11 6 -0.000049841 -0.000011696 0.000040546 12 1 -0.000033147 -0.000008696 0.000006957 13 1 -0.000028957 -0.000000444 0.000007985 14 1 -0.000009886 -0.000001431 0.000002706 15 16 0.000270154 0.000014743 -0.000359688 16 8 0.000161855 -0.000004835 -0.000087023 17 8 0.000291720 0.000102369 -0.000263394 18 1 0.000011464 -0.000008607 0.000007555 19 1 0.000000280 0.000000723 0.000004316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359688 RMS 0.000100534 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 = 0.000000013 at pt 7 Maximum DWI gradient std dev = 0.026731446 at pt 67 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30519 NET REACTION COORDINATE UP TO THIS POINT = 14.03855 # 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 -0.742750 -2.133412 0.816098 2 6 0 -1.499214 -1.547796 -0.131882 3 6 0 -1.746343 -0.095233 -0.153098 4 6 0 -1.118433 0.715599 0.923697 5 6 0 -0.309661 -0.004539 1.922914 6 6 0 -0.132476 -1.338954 1.875497 7 1 0 -2.724948 1.500097 -1.193084 8 1 0 -0.561262 -3.206803 0.827086 9 1 0 -1.958490 -2.128413 -0.932979 10 6 0 -2.507313 0.444495 -1.119832 11 6 0 -1.261549 2.048802 1.007469 12 1 0 0.136068 0.602574 2.711375 13 1 0 0.460486 -1.869235 2.618892 14 1 0 -0.803841 2.648928 1.780355 15 16 0 1.982379 0.232948 -0.826426 16 8 0 2.108540 1.620749 -0.636884 17 8 0 1.565491 -0.655653 -1.833272 18 1 0 -1.838125 2.635433 0.306702 19 1 0 -2.963348 -0.134958 -1.909165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346792 0.000000 3 C 2.469962 1.473588 0.000000 4 C 2.875687 2.526301 1.487012 0.000000 5 C 2.438177 2.831760 2.526283 1.473480 0.000000 6 C 1.458055 2.437449 2.875171 2.469660 1.346962 7 H 4.600902 3.452278 2.141102 2.770756 4.219832 8 H 1.088682 2.133467 3.470886 3.962955 3.393912 9 H 2.130098 1.090783 2.187931 3.498763 3.922449 10 C 3.675202 2.441625 1.343487 2.485658 3.780160 11 C 4.218612 3.780227 2.485724 1.343477 2.441381 12 H 3.442385 3.922033 3.497944 2.186856 1.090381 13 H 2.183492 3.392714 3.962462 3.471028 2.134152 14 H 4.878964 4.663977 3.486684 2.137894 2.702854 15 S 3.965333 3.971766 3.803215 3.593176 3.587299 16 O 4.933025 4.828104 4.247207 3.697034 3.878378 17 O 3.811942 3.617051 3.755702 4.084685 4.248420 18 H 4.919472 4.219789 2.770627 2.141122 3.452216 19 H 4.043752 2.701580 2.136926 3.486010 4.663035 6 7 8 9 10 6 C 0.000000 7 H 4.919076 0.000000 8 H 2.184464 5.560354 0.000000 9 H 3.441673 3.717687 2.492590 0.000000 10 C 4.218120 1.080290 4.572700 2.637418 0.000000 11 C 3.674938 2.699082 5.305123 4.658346 2.941281 12 H 2.130807 4.922983 4.306759 5.012662 4.657317 13 H 1.088778 6.002545 2.458380 4.305161 5.304643 14 H 4.045119 3.721801 5.937773 5.614123 4.021496 15 S 3.774105 4.888664 4.586512 4.595414 4.504240 16 O 4.482639 4.866880 5.707566 5.539370 4.787787 17 O 4.135813 4.844065 4.255461 3.924027 4.278674 18 H 4.600664 2.079616 6.002741 4.923974 2.698707 19 H 4.877203 1.800836 4.763751 2.436501 1.080176 11 12 13 14 15 11 C 0.000000 12 H 2.635945 0.000000 13 H 4.573085 2.494722 0.000000 14 H 1.080279 2.436758 4.766073 0.000000 15 S 4.145306 4.007682 4.313414 4.516114 0.000000 16 O 3.774205 4.017233 5.049371 3.922009 1.406355 17 O 4.834877 4.927494 4.745058 5.439879 1.406110 18 H 1.080578 3.716505 5.560743 1.800439 4.653188 19 H 4.021402 5.612461 5.935794 5.101573 5.076208 16 17 18 19 16 O 0.000000 17 O 2.628355 0.000000 18 H 4.182833 5.195703 0.000000 19 H 5.515908 4.559305 3.721728 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1862172 0.7318396 0.6790316 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2265031871 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-exo-IRC-pm6.chk" B after Tr= -0.000470 -0.000075 0.000488 Rot= 1.000000 0.000006 0.000074 -0.000013 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130429406539E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-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=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=4.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.41D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.99D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.18D-08 Max=5.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.26D-09 Max=7.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048492 0.000013046 0.000073699 2 6 0.000026505 -0.000007103 0.000028931 3 6 -0.000033368 -0.000013210 0.000050194 4 6 -0.000082988 -0.000009291 0.000091637 5 6 -0.000199851 -0.000013286 0.000146900 6 6 -0.000181327 -0.000032324 0.000132704 7 1 -0.000007129 -0.000006672 0.000006616 8 1 -0.000000319 0.000004122 0.000006520 9 1 0.000016970 0.000009502 0.000009861 10 6 -0.000044886 -0.000014506 0.000050121 11 6 -0.000043060 -0.000011438 0.000036319 12 1 -0.000032787 -0.000009296 0.000004482 13 1 -0.000028389 -0.000000165 0.000005955 14 1 -0.000009330 -0.000001413 0.000001998 15 16 0.000225543 0.000006392 -0.000333841 16 8 0.000155254 -0.000006342 -0.000083697 17 8 0.000274692 0.000100317 -0.000241018 18 1 0.000012400 -0.000009339 0.000008326 19 1 0.000000562 0.000001007 0.000004293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000333841 RMS 0.000092739 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 = 0.000000013 at pt 9 Maximum DWI gradient std dev = 0.031827416 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30519 NET REACTION COORDINATE UP TO THIS POINT = 14.34375 # 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 -0.746357 -2.133826 0.821296 2 6 0 -1.497564 -1.547810 -0.130603 3 6 0 -1.748994 -0.095959 -0.149464 4 6 0 -1.125346 0.714650 0.929974 5 6 0 -0.324775 -0.006339 1.935158 6 6 0 -0.145824 -1.340481 1.887092 7 1 0 -2.732303 1.498163 -1.186858 8 1 0 -0.562247 -3.206794 0.830976 9 1 0 -1.949733 -2.127613 -0.936328 10 6 0 -2.510729 0.443222 -1.115899 11 6 0 -1.264607 2.048457 1.010529 12 1 0 0.113934 0.599968 2.728159 13 1 0 0.441455 -1.871346 2.634565 14 1 0 -0.810134 2.648394 1.785462 15 16 0 1.988904 0.233701 -0.835328 16 8 0 2.117770 1.620664 -0.641691 17 8 0 1.580832 -0.651338 -1.848908 18 1 0 -1.834481 2.635817 0.304905 19 1 0 -2.963774 -0.136061 -1.907078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346788 0.000000 3 C 2.469930 1.473582 0.000000 4 C 2.875631 2.526281 1.487014 0.000000 5 C 2.438159 2.831773 2.526278 1.473476 0.000000 6 C 1.458067 2.437475 2.875161 2.469635 1.346948 7 H 4.600870 3.452276 2.141100 2.770774 4.219799 8 H 1.088692 2.133467 3.470868 3.962903 3.393895 9 H 2.130117 1.090789 2.187937 3.498736 3.922464 10 C 3.675174 2.441622 1.343485 2.485671 3.780139 11 C 4.218516 3.780157 2.485705 1.343475 2.441395 12 H 3.442362 3.922040 3.497932 2.186878 1.090378 13 H 2.183515 3.392731 3.962434 3.471004 2.134134 14 H 4.878863 4.663904 3.486670 2.137893 2.702885 15 S 3.978849 3.978175 3.814573 3.611946 3.617503 16 O 4.943658 4.834365 4.259219 3.716019 3.905550 17 O 3.839736 3.637686 3.779458 4.112361 4.285618 18 H 4.919366 4.219706 2.770624 2.141138 3.452235 19 H 4.043764 2.701605 2.136939 3.486029 4.663038 6 7 8 9 10 6 C 0.000000 7 H 4.919039 0.000000 8 H 2.184471 5.560343 0.000000 9 H 3.441711 3.717718 2.492612 0.000000 10 C 4.218095 1.080292 4.572693 2.637452 0.000000 11 C 3.674906 2.699160 5.305017 4.658241 2.941308 12 H 2.130776 4.922924 4.306734 5.012673 4.657275 13 H 1.088774 6.002467 2.458408 4.305198 5.304582 14 H 4.045090 3.721889 5.937652 5.614007 4.021530 15 S 3.800879 4.900228 4.595862 4.593350 4.513237 16 O 4.504108 4.882154 5.714508 5.539041 4.799401 17 O 4.173003 4.864340 4.278426 3.934092 4.298399 18 H 4.600633 2.079832 6.002619 4.923841 2.698791 19 H 4.877213 1.800829 4.763788 2.436578 1.080177 11 12 13 14 15 11 C 0.000000 12 H 2.636048 0.000000 13 H 4.573073 2.494679 0.000000 14 H 1.080274 2.436930 4.766078 0.000000 15 S 4.157627 4.043279 4.343498 4.531434 0.000000 16 O 3.788577 4.051305 5.073266 3.939534 1.406332 17 O 4.854050 4.966599 4.784154 5.460183 1.406115 18 H 1.080580 3.716607 5.560730 1.800415 4.657099 19 H 4.021408 5.612437 5.935766 5.101589 5.080786 16 17 18 19 16 O 0.000000 17 O 2.628244 0.000000 18 H 4.188899 5.206599 0.000000 19 H 5.523530 4.574095 3.721758 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1849901 0.7255462 0.6742334 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8526072161 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-exo-IRC-pm6.chk" B after Tr= -0.000457 -0.000073 0.000488 Rot= 1.000000 0.000006 0.000076 -0.000014 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130940301058E-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=1.47D-02 Max=2.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.50D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=4.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.34D-07 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.14D-08 Max=5.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.21D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040189 0.000016104 0.000068361 2 6 0.000032133 -0.000005894 0.000025947 3 6 -0.000027976 -0.000012626 0.000046203 4 6 -0.000074956 -0.000007753 0.000086938 5 6 -0.000189433 -0.000011316 0.000136918 6 6 -0.000171156 -0.000031799 0.000121334 7 1 -0.000006609 -0.000007324 0.000006383 8 1 0.000000460 0.000004815 0.000006313 9 1 0.000017858 0.000010601 0.000011139 10 6 -0.000040992 -0.000013365 0.000047256 11 6 -0.000036736 -0.000011412 0.000032310 12 1 -0.000032413 -0.000009921 0.000001959 13 1 -0.000027846 0.000000096 0.000003927 14 1 -0.000008795 -0.000001406 0.000001313 15 16 0.000185550 -0.000000372 -0.000310648 16 8 0.000148645 -0.000008032 -0.000080293 17 8 0.000258357 0.000098439 -0.000218788 18 1 0.000013288 -0.000010116 0.000009152 19 1 0.000000810 0.000001279 0.000004276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310648 RMS 0.000085636 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.037670860 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30519 NET REACTION COORDINATE UP TO THIS POINT = 14.64894 # 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 -0.749595 -2.134157 0.826376 2 6 0 -1.495374 -1.547721 -0.129519 3 6 0 -1.751418 -0.096651 -0.145881 4 6 0 -1.132167 0.713723 0.936265 5 6 0 -0.340135 -0.008161 1.947547 6 6 0 -0.159287 -1.342008 1.898772 7 1 0 -2.739860 1.496139 -1.180434 8 1 0 -0.562647 -3.206657 0.834659 9 1 0 -1.940082 -2.126638 -0.940027 10 6 0 -2.514084 0.441926 -1.111915 11 6 0 -1.267367 2.048139 1.013518 12 1 0 0.091189 0.597285 2.745239 13 1 0 0.422072 -1.873500 2.650411 14 1 0 -0.816226 2.647879 1.790544 15 16 0 1.994754 0.234414 -0.844078 16 8 0 2.127289 1.620480 -0.646645 17 8 0 1.596237 -0.647022 -1.864590 18 1 0 -1.830253 2.636244 0.302920 19 1 0 -2.964043 -0.137177 -1.904988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346785 0.000000 3 C 2.469892 1.473578 0.000000 4 C 2.875562 2.526251 1.487016 0.000000 5 C 2.438143 2.831789 2.526261 1.473474 0.000000 6 C 1.458081 2.437502 2.875136 2.469604 1.346934 7 H 4.600814 3.452282 2.141097 2.770787 4.219699 8 H 1.088703 2.133469 3.470847 3.962835 3.393879 9 H 2.130140 1.090794 2.187947 3.498692 3.922482 10 C 3.675132 2.441632 1.343482 2.485680 3.780071 11 C 4.218378 3.780044 2.485686 1.343471 2.441422 12 H 3.442344 3.922049 3.497903 2.186903 1.090375 13 H 2.183541 3.392749 3.962386 3.470977 2.134120 14 H 4.878722 4.663791 3.486656 2.137890 2.702936 15 S 3.991491 3.983415 3.825034 3.630013 3.647426 16 O 4.954145 4.840311 4.271261 3.735220 3.933253 17 O 3.867272 3.657839 3.803112 4.140121 4.323201 18 H 4.919202 4.219563 2.770622 2.141153 3.452264 19 H 4.043768 2.701650 2.136951 3.486046 4.663000 6 7 8 9 10 6 C 0.000000 7 H 4.918937 0.000000 8 H 2.184481 5.560319 0.000000 9 H 3.441752 3.717789 2.492645 0.000000 10 C 4.218024 1.080294 4.572681 2.637526 0.000000 11 C 3.674862 2.699326 5.304857 4.658074 2.941375 12 H 2.130751 4.922772 4.306715 5.012684 4.657168 13 H 1.088772 6.002304 2.458442 4.305241 5.304461 14 H 4.045056 3.722040 5.937475 5.613830 4.021594 15 S 3.827300 4.911379 4.604284 4.589848 4.521550 16 O 4.525915 4.897910 5.721125 5.538093 4.811217 17 O 4.210435 4.884971 4.300983 3.943302 4.318224 18 H 4.600582 2.080279 6.002421 4.923619 2.698965 19 H 4.877178 1.800821 4.763830 2.436720 1.080180 11 12 13 14 15 11 C 0.000000 12 H 2.636192 0.000000 13 H 4.573060 2.494646 0.000000 14 H 1.080271 2.437166 4.766091 0.000000 15 S 4.169136 4.079023 4.373567 4.546169 0.000000 16 O 3.802989 4.086258 5.097670 3.957236 1.406316 17 O 4.873153 5.006395 4.823706 5.480543 1.406126 18 H 1.080582 3.716747 5.560708 1.800392 4.659942 19 H 4.021441 5.612351 5.935677 5.101628 5.084611 16 17 18 19 16 O 0.000000 17 O 2.628112 0.000000 18 H 4.194709 5.217160 0.000000 19 H 5.531224 4.588869 3.721854 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1838622 0.7194258 0.6695466 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.4866190391 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-exo-IRC-pm6.chk" B after Tr= -0.000443 -0.000071 0.000487 Rot= 1.000000 0.000005 0.000077 -0.000015 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131414366423E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-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=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.83D-06 Max=4.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.28D-07 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.96D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.10D-08 Max=5.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.17D-09 Max=7.61D-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 -0.000032899 0.000018943 0.000063623 2 6 0.000036721 -0.000004872 0.000023519 3 6 -0.000023174 -0.000012185 0.000042457 4 6 -0.000067407 -0.000006316 0.000082521 5 6 -0.000179437 -0.000009497 0.000127145 6 6 -0.000161564 -0.000031481 0.000110290 7 1 -0.000006062 -0.000007995 0.000006137 8 1 0.000001125 0.000005502 0.000006174 9 1 0.000018614 0.000011685 0.000012495 10 6 -0.000037297 -0.000012309 0.000044468 11 6 -0.000030895 -0.000011604 0.000028552 12 1 -0.000032029 -0.000010556 -0.000000572 13 1 -0.000027335 0.000000343 0.000001908 14 1 -0.000008291 -0.000001406 0.000000658 15 16 0.000150337 -0.000005412 -0.000289886 16 8 0.000141978 -0.000009958 -0.000076863 17 8 0.000242457 0.000096507 -0.000196918 18 1 0.000014131 -0.000010932 0.000010024 19 1 0.000001028 0.000001543 0.000004267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289886 RMS 0.000079183 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 = 0.000000014 at pt 12 Maximum DWI gradient std dev = 0.044251975 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30520 NET REACTION COORDINATE UP TO THIS POINT = 14.95414 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001496 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.009535 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.02268 -14.95414 2 -0.02263 -14.64894 3 -0.02258 -14.34375 4 -0.02252 -14.03855 5 -0.02246 -13.73336 6 -0.02240 -13.42817 7 -0.02233 -13.12297 8 -0.02226 -12.81778 9 -0.02218 -12.51258 10 -0.02209 -12.20738 11 -0.02200 -11.90219 12 -0.02191 -11.59699 13 -0.02180 -11.29179 14 -0.02169 -10.98660 15 -0.02157 -10.68140 16 -0.02145 -10.37621 17 -0.02131 -10.07101 18 -0.02116 -9.76581 19 -0.02100 -9.46062 20 -0.02083 -9.15542 21 -0.02064 -8.85022 22 -0.02044 -8.54501 23 -0.02022 -8.23981 24 -0.01998 -7.93460 25 -0.01972 -7.62940 26 -0.01944 -7.32420 27 -0.01913 -7.01900 28 -0.01880 -6.71381 29 -0.01843 -6.40862 30 -0.01803 -6.10344 31 -0.01759 -5.79827 32 -0.01712 -5.49309 33 -0.01660 -5.18792 34 -0.01602 -4.88274 35 -0.01540 -4.57755 36 -0.01471 -4.27236 37 -0.01396 -3.96716 38 -0.01314 -3.66196 39 -0.01224 -3.35675 40 -0.01126 -3.05154 41 -0.01020 -2.74633 42 -0.00906 -2.44113 43 -0.00783 -2.13593 44 -0.00653 -1.83075 45 -0.00518 -1.52558 46 -0.00380 -1.22042 47 -0.00246 -0.91529 48 -0.00126 -0.61017 49 -0.00036 -0.30509 50 0.00000 0.00000 51 -0.00046 0.30516 52 -0.00200 0.61030 53 -0.00471 0.91547 54 -0.00848 1.22065 55 -0.01301 1.52582 56 -0.01787 1.83095 57 -0.02264 2.13598 58 -0.02693 2.44077 59 -0.03055 2.74517 60 -0.03347 3.04937 61 -0.03574 3.35361 62 -0.03746 3.65754 63 -0.03871 3.96098 64 -0.03964 4.26463 65 -0.04035 4.56878 66 -0.04090 4.87326 67 -0.04131 5.17797 68 -0.04161 5.48284 69 -0.04179 5.78761 70 -0.04188 6.08870 -------------------------------------------------------------------------- Total number of points: 69 Total number of gradient calculations: 70 Total number of Hessian calculations: 70 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.749595 -2.134157 0.826376 2 6 0 -1.495374 -1.547721 -0.129519 3 6 0 -1.751418 -0.096651 -0.145881 4 6 0 -1.132167 0.713723 0.936265 5 6 0 -0.340135 -0.008161 1.947547 6 6 0 -0.159287 -1.342008 1.898772 7 1 0 -2.739860 1.496139 -1.180434 8 1 0 -0.562647 -3.206657 0.834659 9 1 0 -1.940082 -2.126638 -0.940027 10 6 0 -2.514084 0.441926 -1.111915 11 6 0 -1.267367 2.048139 1.013518 12 1 0 0.091189 0.597285 2.745239 13 1 0 0.422072 -1.873500 2.650411 14 1 0 -0.816226 2.647879 1.790544 15 16 0 1.994754 0.234414 -0.844078 16 8 0 2.127289 1.620480 -0.646645 17 8 0 1.596237 -0.647022 -1.864590 18 1 0 -1.830253 2.636244 0.302920 19 1 0 -2.964043 -0.137177 -1.904988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346785 0.000000 3 C 2.469892 1.473578 0.000000 4 C 2.875562 2.526251 1.487016 0.000000 5 C 2.438143 2.831789 2.526261 1.473474 0.000000 6 C 1.458081 2.437502 2.875136 2.469604 1.346934 7 H 4.600814 3.452282 2.141097 2.770787 4.219699 8 H 1.088703 2.133469 3.470847 3.962835 3.393879 9 H 2.130140 1.090794 2.187947 3.498692 3.922482 10 C 3.675132 2.441632 1.343482 2.485680 3.780071 11 C 4.218378 3.780044 2.485686 1.343471 2.441422 12 H 3.442344 3.922049 3.497903 2.186903 1.090375 13 H 2.183541 3.392749 3.962386 3.470977 2.134120 14 H 4.878722 4.663791 3.486656 2.137890 2.702936 15 S 3.991491 3.983415 3.825034 3.630013 3.647426 16 O 4.954145 4.840311 4.271261 3.735220 3.933253 17 O 3.867272 3.657839 3.803112 4.140121 4.323201 18 H 4.919202 4.219563 2.770622 2.141153 3.452264 19 H 4.043768 2.701650 2.136951 3.486046 4.663000 6 7 8 9 10 6 C 0.000000 7 H 4.918937 0.000000 8 H 2.184481 5.560319 0.000000 9 H 3.441752 3.717789 2.492645 0.000000 10 C 4.218024 1.080294 4.572681 2.637526 0.000000 11 C 3.674862 2.699326 5.304857 4.658074 2.941375 12 H 2.130751 4.922772 4.306715 5.012684 4.657168 13 H 1.088772 6.002304 2.458442 4.305241 5.304461 14 H 4.045056 3.722040 5.937475 5.613830 4.021594 15 S 3.827300 4.911379 4.604284 4.589848 4.521550 16 O 4.525915 4.897910 5.721125 5.538093 4.811217 17 O 4.210435 4.884971 4.300983 3.943302 4.318224 18 H 4.600582 2.080279 6.002421 4.923619 2.698965 19 H 4.877178 1.800821 4.763830 2.436720 1.080180 11 12 13 14 15 11 C 0.000000 12 H 2.636192 0.000000 13 H 4.573060 2.494646 0.000000 14 H 1.080271 2.437166 4.766091 0.000000 15 S 4.169136 4.079023 4.373567 4.546169 0.000000 16 O 3.802989 4.086258 5.097670 3.957236 1.406316 17 O 4.873153 5.006395 4.823706 5.480543 1.406126 18 H 1.080582 3.716747 5.560708 1.800392 4.659942 19 H 4.021441 5.612351 5.935677 5.101628 5.084611 16 17 18 19 16 O 0.000000 17 O 2.628112 0.000000 18 H 4.194709 5.217160 0.000000 19 H 5.531224 4.588869 3.721854 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1838622 0.7194258 0.6695466 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18791 -1.11980 -1.09016 -1.01293 -0.99034 Alpha occ. eigenvalues -- -0.90308 -0.83645 -0.76737 -0.73636 -0.71973 Alpha occ. eigenvalues -- -0.62902 -0.60539 -0.59213 -0.56052 -0.54537 Alpha occ. eigenvalues -- -0.54082 -0.52826 -0.52407 -0.50572 -0.49315 Alpha occ. eigenvalues -- -0.48686 -0.44855 -0.44073 -0.44008 -0.42681 Alpha occ. eigenvalues -- -0.40082 -0.39845 -0.35217 -0.31891 Alpha virt. eigenvalues -- -0.02848 -0.01375 0.01563 0.03732 0.03872 Alpha virt. eigenvalues -- 0.09391 0.11306 0.13991 0.14255 0.15367 Alpha virt. eigenvalues -- 0.16714 0.18830 0.19675 0.19810 0.21133 Alpha virt. eigenvalues -- 0.21482 0.21774 0.21930 0.22186 0.22397 Alpha virt. eigenvalues -- 0.22759 0.22830 0.23975 0.30626 0.31411 Alpha virt. eigenvalues -- 0.31741 0.32912 0.35496 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.152307 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.152244 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.953002 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.960375 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.177474 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.142639 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.841591 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850907 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846279 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.352668 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.343644 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847355 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.853948 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841903 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.859346 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.572103 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.569305 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841097 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.841813 Mulliken charges: 1 1 C -0.152307 2 C -0.152244 3 C 0.046998 4 C 0.039625 5 C -0.177474 6 C -0.142639 7 H 0.158409 8 H 0.149093 9 H 0.153721 10 C -0.352668 11 C -0.343644 12 H 0.152645 13 H 0.146052 14 H 0.158097 15 S 1.140654 16 O -0.572103 17 O -0.569305 18 H 0.158903 19 H 0.158187 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003215 2 C 0.001478 3 C 0.046998 4 C 0.039625 5 C -0.024830 6 C 0.003413 10 C -0.036071 11 C -0.026644 15 S 1.140654 16 O -0.572103 17 O -0.569305 APT charges: 1 1 C -0.152307 2 C -0.152244 3 C 0.046998 4 C 0.039625 5 C -0.177474 6 C -0.142639 7 H 0.158409 8 H 0.149093 9 H 0.153721 10 C -0.352668 11 C -0.343644 12 H 0.152645 13 H 0.146052 14 H 0.158097 15 S 1.140654 16 O -0.572103 17 O -0.569305 18 H 0.158903 19 H 0.158187 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.003215 2 C 0.001478 3 C 0.046998 4 C 0.039625 5 C -0.024830 6 C 0.003413 10 C -0.036071 11 C -0.026644 15 S 1.140654 16 O -0.572103 17 O -0.569305 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3208 Y= -0.2605 Z= 1.5560 Tot= 1.6100 N-N= 3.274866190391D+02 E-N=-5.836195324745D+02 KE=-3.417608238205D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 39.984 -4.635 123.789 33.586 14.510 67.070 This type of calculation cannot be archived. Everywhere is walking distance if you have the time. -- Steven Wright Job cpu time: 0 days 0 hours 38 minutes 29.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Sat Feb 10 16:24:10 2018.