Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10136. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercis e_3\cheletropic\E3_che_IRC_vhp115.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.05769 0.78846 0. C 0.05767 2.24836 -0.00003 C -1.08801 2.93197 0.58644 C -2.13917 2.24238 1.09166 C -2.13915 0.79438 1.09168 C -1.08795 0.10482 0.58648 C 1.1987 0.10503 -0.34575 C 1.19861 2.93185 -0.34582 H -1.0703 4.02172 0.58625 H -3.00594 2.7502 1.51346 H -3.0059 0.28655 1.51349 H -1.0702 -0.98493 0.58632 S 2.52467 1.51839 1.0158 O 2.13599 1.51856 2.38563 O 3.83934 1.51837 0.46422 H 1.8912 2.61083 -1.11809 H 1.31478 3.98427 -0.11351 H 1.89119 0.42604 -1.11813 H 1.31491 -0.9474 -0.11344 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057692 0.788462 0.000000 2 6 0 0.057669 2.248362 -0.000027 3 6 0 -1.088006 2.931972 0.586438 4 6 0 -2.139175 2.242383 1.091657 5 6 0 -2.139150 0.794385 1.091675 6 6 0 -1.087951 0.104823 0.586476 7 6 0 1.198700 0.105027 -0.345749 8 6 0 1.198614 2.931846 -0.345816 9 1 0 -1.070297 4.021721 0.586253 10 1 0 -3.005945 2.750199 1.513460 11 1 0 -3.005903 0.286548 1.513485 12 1 0 -1.070202 -0.984926 0.586320 13 16 0 2.524666 1.518390 1.015800 14 8 0 2.135990 1.518565 2.385627 15 8 0 3.839335 1.518374 0.464219 16 1 0 1.891202 2.610828 -1.118090 17 1 0 1.314781 3.984275 -0.113513 18 1 0 1.891190 0.426038 -1.118126 19 1 0 1.314907 -0.947398 -0.113436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459900 0.000000 3 C 2.500234 1.457338 0.000000 4 C 2.851636 2.453148 1.354893 0.000000 5 C 2.453142 2.851644 2.435045 1.447998 0.000000 6 C 1.457331 2.500238 2.827149 2.435045 1.354895 7 C 1.374236 2.452623 3.753614 4.216140 3.699006 8 C 2.452629 1.374218 2.469358 3.698989 4.216134 9 H 3.474193 2.181933 1.089893 2.136347 3.437091 10 H 3.940158 3.453725 2.137967 1.089534 2.180469 11 H 3.453718 3.940166 3.396471 2.180469 1.089533 12 H 2.181931 3.474197 3.916938 3.437091 2.136348 13 S 2.765973 2.766015 3.903071 4.720311 4.720288 14 O 3.247089 3.247055 3.953347 4.524965 4.524994 15 O 3.879316 3.879356 5.127561 6.054787 6.054762 16 H 2.816541 2.177909 3.447351 4.611147 4.942293 17 H 3.436041 2.146300 2.714896 4.051720 4.853609 18 H 2.177905 2.816524 4.249806 4.942276 4.611132 19 H 2.146315 3.436043 4.616636 4.853621 4.051742 6 7 8 9 10 6 C 0.000000 7 C 2.469376 0.000000 8 C 3.753613 2.826819 0.000000 9 H 3.916938 4.621414 2.684127 0.000000 10 H 3.396471 5.304020 4.600893 2.494637 0.000000 11 H 2.137969 4.600912 5.304014 4.307882 2.463651 12 H 1.089894 2.684151 4.621418 5.006647 4.307882 13 S 3.903011 2.368459 2.368601 4.401697 5.687941 14 O 3.953404 3.215123 3.215092 4.447900 5.358833 15 O 5.127497 3.102668 3.102816 5.512361 7.033929 16 H 4.249819 2.712030 1.085881 3.696739 5.561163 17 H 4.616628 3.887927 1.084005 2.485895 4.778981 18 H 3.447336 1.085890 2.712047 4.960267 6.025687 19 H 2.714917 1.084007 3.887938 5.556159 5.915131 11 12 13 14 15 11 H 0.000000 12 H 2.494638 0.000000 13 S 5.687910 4.401604 0.000000 14 O 5.358877 4.447993 1.423901 0.000000 15 O 7.033892 5.512257 1.425691 2.567721 0.000000 16 H 6.025703 4.960280 2.479553 3.678178 2.737221 17 H 5.915118 5.556156 2.969808 3.605525 3.576005 18 H 5.561147 3.696728 2.479549 3.678291 2.737203 19 H 4.779006 2.485923 2.969647 3.605616 3.575815 16 17 18 19 16 H 0.000000 17 H 1.796606 0.000000 18 H 2.184790 3.741997 0.000000 19 H 3.741980 4.931673 1.796616 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0049592 0.7010678 0.6545951 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7042919881 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400167500163E-02 A.U. after 22 cycles NFock= 21 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=1.45D-02 Max=1.80D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=3.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=6.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.62D-05 Max=8.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.82D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.96D-06 Max=8.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.18D-06 Max=2.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.03D-08 Max=8.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.33D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.51D-09 Max=3.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17908 -1.10951 -1.09181 -1.03166 -0.99735 Alpha occ. eigenvalues -- -0.91016 -0.85895 -0.78218 -0.73673 -0.73124 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60121 -0.55492 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53718 -0.53271 -0.52192 -0.51224 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43512 -0.43164 Alpha occ. eigenvalues -- -0.41520 -0.39892 -0.32946 -0.32942 Alpha virt. eigenvalues -- -0.05483 -0.01558 0.01626 0.02778 0.04669 Alpha virt. eigenvalues -- 0.08205 0.10207 0.13076 0.13405 0.14854 Alpha virt. eigenvalues -- 0.15964 0.16995 0.17581 0.18357 0.19663 Alpha virt. eigenvalues -- 0.19752 0.20193 0.20424 0.20818 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21531 0.22060 0.28959 0.29302 Alpha virt. eigenvalues -- 0.30128 0.30220 0.33749 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948768 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948719 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172197 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125500 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125508 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172186 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 C 4.412486 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412516 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844510 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849771 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849771 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844512 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.660309 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.643727 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.672699 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824288 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.834122 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824287 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.834126 Mulliken charges: 1 1 C 0.051232 2 C 0.051281 3 C -0.172197 4 C -0.125500 5 C -0.125508 6 C -0.172186 7 C -0.412486 8 C -0.412516 9 H 0.155490 10 H 0.150229 11 H 0.150229 12 H 0.155488 13 S 1.339691 14 O -0.643727 15 O -0.672699 16 H 0.175712 17 H 0.165878 18 H 0.175713 19 H 0.165874 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051232 2 C 0.051281 3 C -0.016707 4 C 0.024730 5 C 0.024722 6 C -0.016699 7 C -0.070899 8 C -0.070925 13 S 1.339691 14 O -0.643727 15 O -0.672699 APT charges: 1 1 C 0.051232 2 C 0.051281 3 C -0.172197 4 C -0.125500 5 C -0.125508 6 C -0.172186 7 C -0.412486 8 C -0.412516 9 H 0.155490 10 H 0.150229 11 H 0.150229 12 H 0.155488 13 S 1.339691 14 O -0.643727 15 O -0.672699 16 H 0.175712 17 H 0.165878 18 H 0.175713 19 H 0.165874 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.051232 2 C 0.051281 3 C -0.016707 4 C 0.024730 5 C 0.024722 6 C -0.016699 7 C -0.070899 8 C -0.070925 13 S 1.339691 14 O -0.643727 15 O -0.672699 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2242 Y= -0.0005 Z= -1.9519 Tot= 3.7690 N-N= 3.377042919881D+02 E-N=-6.035078354849D+02 KE=-3.434108472040D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.005 -0.002 83.307 -27.326 0.001 56.608 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046859 -0.000037324 -0.000020785 2 6 0.000034898 0.000032846 -0.000017762 3 6 -0.000016767 0.000002979 0.000017385 4 6 0.000007088 0.000019754 -0.000001968 5 6 0.000008385 -0.000020158 -0.000002712 6 6 -0.000017936 -0.000003346 0.000018989 7 6 -0.000090758 -0.000003834 -0.000046263 8 6 -0.000076563 0.000005436 -0.000042906 9 1 -0.000000187 0.000000886 0.000000131 10 1 -0.000000650 0.000000169 -0.000000461 11 1 -0.000000816 -0.000000282 -0.000000381 12 1 -0.000000093 -0.000000527 0.000000017 13 16 0.000063089 0.000005292 0.000049071 14 8 -0.000003315 -0.000002588 0.000007788 15 8 0.000008937 -0.000000857 0.000002088 16 1 0.000011991 -0.000005865 0.000016226 17 1 0.000006094 -0.000002408 -0.000000025 18 1 0.000013029 0.000005660 0.000020224 19 1 0.000006715 0.000004167 0.000001345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090758 RMS 0.000024678 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2443 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 -0.701712 -0.727163 -0.663407 2 6 0 -0.701734 0.727154 -0.663434 3 6 0 -1.844069 1.412879 -0.080220 4 6 0 -2.896841 0.722785 0.426059 5 6 0 -2.896816 -0.722850 0.426077 6 6 0 -1.844014 -1.412916 -0.080182 7 6 0 0.453733 -1.404706 -0.998422 8 6 0 0.453646 1.404747 -0.998491 9 1 0 -1.826636 2.502496 -0.080261 10 1 0 -3.762769 1.232189 0.847603 11 1 0 -3.762727 -1.232274 0.847628 12 1 0 -1.826541 -2.502533 -0.080194 13 16 0 1.759149 -0.000025 0.341596 14 8 0 1.379767 0.000147 1.716251 15 8 0 3.080065 -0.000043 -0.199378 16 1 0 1.125711 1.095352 -1.794338 17 1 0 0.571742 2.455523 -0.758870 18 1 0 1.125699 -1.095321 -1.794369 19 1 0 0.571866 -2.455478 -0.758795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454317 0.000000 3 C 2.494968 1.454403 0.000000 4 C 2.847434 2.450614 1.356789 0.000000 5 C 2.450608 2.847443 2.434328 1.445635 0.000000 6 C 1.454395 2.494973 2.825795 2.434327 1.356791 7 C 1.380707 2.447886 3.749903 4.216837 3.704093 8 C 2.447891 1.380688 2.474426 3.704076 4.216831 9 H 3.469324 2.181131 1.089757 2.137538 3.435771 10 H 3.936024 3.450830 2.138905 1.089506 2.179389 11 H 3.450823 3.936032 3.396908 2.179389 1.089505 12 H 2.181128 3.469329 3.915452 3.435770 2.137539 13 S 2.755829 2.755870 3.893252 4.712519 4.712497 14 O 3.244118 3.244085 3.951738 4.525061 4.525090 15 O 3.878900 3.878940 5.124222 6.052856 6.052831 16 H 2.817807 2.180383 3.443634 4.609761 4.941338 17 H 3.429327 2.148979 2.717318 4.054320 4.851500 18 H 2.180377 2.817790 4.248399 4.941320 4.609745 19 H 2.148994 3.429330 4.611008 4.851512 4.054341 6 7 8 9 10 6 C 0.000000 7 C 2.474444 0.000000 8 C 3.749902 2.809453 0.000000 9 H 3.915451 4.616202 2.692189 0.000000 10 H 3.396908 5.304707 4.606083 2.494640 0.000000 11 H 2.138907 4.606102 5.304700 4.307893 2.464463 12 H 1.089757 2.692214 4.616207 5.005030 4.307893 13 S 3.893192 2.339420 2.339563 4.392997 5.680315 14 O 3.951795 3.193838 3.193810 4.446372 5.358932 15 O 5.124157 3.083694 3.083844 5.509320 7.031284 16 H 4.248412 2.708380 1.086632 3.692487 5.558400 17 H 4.611000 3.869454 1.084202 2.492977 4.781767 18 H 3.443617 1.086641 2.708398 4.959711 6.024487 19 H 2.717339 1.084205 3.869467 5.549300 5.913414 11 12 13 14 15 11 H 0.000000 12 H 2.494641 0.000000 13 S 5.680284 4.392906 0.000000 14 O 5.358975 4.446463 1.426046 0.000000 15 O 7.031247 5.509215 1.427401 2.561377 0.000000 16 H 6.024504 4.959723 2.482601 3.686224 2.750143 17 H 5.913401 5.549296 2.941203 3.578826 3.554506 18 H 5.558383 3.692474 2.482595 3.686333 2.750123 19 H 4.781791 2.493004 2.941046 3.578918 3.554318 16 17 18 19 16 H 0.000000 17 H 1.796980 0.000000 18 H 2.190673 3.740002 0.000000 19 H 3.739985 4.911001 1.796990 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0204118 0.7029222 0.6560473 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9952600840 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -1.430887 -2.869390 -1.257074 Rot= 1.000000 0.000000 -0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.371068060616E-02 A.U. after 17 cycles NFock= 16 Conv=0.26D-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=1.45D-02 Max=1.60D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.69D-03 Max=3.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.51D-04 Max=6.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.12D-04 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.43D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.00D-05 Max=1.03D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.35D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.62D-07 Max=4.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=7.62D-08 Max=8.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.61D-08 Max=2.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.58D-09 Max=4.10D-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 -0.000995674 0.000930856 0.000614077 2 6 -0.001007603 -0.000935357 0.000617054 3 6 0.000503502 -0.000135459 -0.000472730 4 6 -0.000222623 -0.000504380 -0.000004930 5 6 -0.000221379 0.000503955 -0.000005701 6 6 0.000502282 0.000135088 -0.000471173 7 6 0.003445277 0.001988873 0.002714728 8 6 0.003459324 -0.001987065 0.002717643 9 1 0.000017924 -0.000015649 -0.000015358 10 1 0.000014208 0.000004757 -0.000004986 11 1 0.000014042 -0.000004868 -0.000004906 12 1 0.000018013 0.000016006 -0.000015475 13 16 -0.004939902 0.000005868 -0.005320213 14 8 0.000310003 -0.000003121 -0.001226140 15 8 -0.000652988 -0.000000967 0.000507506 16 1 -0.000349620 0.000205177 -0.000110709 17 1 0.000226596 -0.000204429 0.000293286 18 1 -0.000348543 -0.000205424 -0.000106596 19 1 0.000227160 0.000206139 0.000294623 ------------------------------------------------------------------- Cartesian Forces: Max 0.005320213 RMS 0.001378415 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 = 0.000004752 at pt 43 Maximum DWI gradient std dev = 0.055642410 at pt 41 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 = 0.24418 NET REACTION COORDINATE UP TO THIS POINT = 0.24418 # 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 -0.704662 -0.723870 -0.661179 2 6 0 -0.704688 0.723861 -0.661205 3 6 0 -1.842615 1.412136 -0.081902 4 6 0 -2.897452 0.721187 0.425888 5 6 0 -2.897426 -0.721251 0.425906 6 6 0 -1.842560 -1.412174 -0.081862 7 6 0 0.466802 -1.395848 -0.986218 8 6 0 0.466735 1.395879 -0.986280 9 1 0 -1.825657 2.501589 -0.081198 10 1 0 -3.762126 1.232632 0.847418 11 1 0 -3.762083 -1.232718 0.847443 12 1 0 -1.825561 -2.501626 -0.081131 13 16 0 1.751204 -0.000013 0.333053 14 8 0 1.380787 0.000136 1.712466 15 8 0 3.078080 -0.000046 -0.197752 16 1 0 1.115074 1.100634 -1.807194 17 1 0 0.583794 2.445876 -0.742111 18 1 0 1.115094 -1.100616 -1.807178 19 1 0 0.583900 -2.445836 -0.742022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447731 0.000000 3 C 2.488578 1.450583 0.000000 4 C 2.842223 2.447446 1.359390 0.000000 5 C 2.447443 2.842227 2.433482 1.442438 0.000000 6 C 1.450580 2.488581 2.824310 2.433482 1.359391 7 C 1.389076 2.443601 3.746461 4.218303 3.710418 8 C 2.443603 1.389070 2.480173 3.710415 4.218304 9 H 3.463610 2.180205 1.089585 2.139092 3.434027 10 H 3.930884 3.447131 2.140182 1.089461 2.177852 11 H 3.447128 3.930888 3.397542 2.177852 1.089460 12 H 2.180204 3.463612 3.913799 3.434027 2.139092 13 S 2.746588 2.746625 3.883541 4.705183 4.705164 14 O 3.241524 3.241496 3.950167 4.525321 4.525345 15 O 3.879152 3.879196 5.120636 6.051122 6.051095 16 H 2.820214 2.183297 3.438254 4.607711 4.940259 17 H 3.422567 2.152224 2.718815 4.056827 4.849108 18 H 2.183292 2.820209 4.247181 4.940251 4.607700 19 H 2.152230 3.422568 4.605180 4.849109 4.056831 6 7 8 9 10 6 C 0.000000 7 C 2.480177 0.000000 8 C 3.746462 2.791727 0.000000 9 H 3.913799 4.611338 2.701264 0.000000 10 H 3.397542 5.306124 4.612196 2.494492 0.000000 11 H 2.140182 4.612200 5.306125 4.307804 2.465350 12 H 1.089585 2.701270 4.611341 5.003215 4.307803 13 S 3.883490 2.310524 2.310631 4.384467 5.672812 14 O 3.950216 3.172860 3.172826 4.444748 5.358816 15 O 5.120570 3.064101 3.064230 5.506214 7.028533 16 H 4.247184 2.706784 1.086928 3.686412 5.554409 17 H 4.605179 3.851249 1.084350 2.499072 4.783887 18 H 3.438241 1.086931 2.706794 4.960131 6.023139 19 H 2.718819 1.084352 3.851255 5.542533 5.911462 11 12 13 14 15 11 H 0.000000 12 H 2.494492 0.000000 13 S 5.672785 4.384390 0.000000 14 O 5.358853 4.444826 1.428283 0.000000 15 O 7.028495 5.506106 1.429108 2.555335 0.000000 16 H 6.023146 4.960132 2.489326 3.697257 2.766802 17 H 5.911462 5.542533 2.915681 3.555530 3.535579 18 H 5.554396 3.686397 2.489288 3.697316 2.766735 19 H 4.783892 2.499079 2.915551 3.555604 3.535400 16 17 18 19 16 H 0.000000 17 H 1.796201 0.000000 18 H 2.201251 3.740890 0.000000 19 H 3.740881 4.891713 1.796202 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0357168 0.7046311 0.6574581 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2707429840 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= 0.000064 0.000000 0.000054 Rot= 1.000000 0.000000 -0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.266217648419E-02 A.U. after 17 cycles NFock= 16 Conv=0.36D-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=1.44D-02 Max=1.60D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=7.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.68D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.72D-04 Max=7.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.28D-04 Max=1.17D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.78D-05 Max=3.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.03D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.42D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.88D-07 Max=5.72D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=8.44D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.46D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.34D-09 Max=3.42D-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 -0.002085082 0.001955033 0.001428785 2 6 -0.002085228 -0.001955539 0.001429170 3 6 0.001044461 -0.000379899 -0.001104681 4 6 -0.000478656 -0.001115430 -0.000036082 5 6 -0.000478804 0.001115387 -0.000035952 6 6 0.001044205 0.000379789 -0.001104525 7 6 0.007904550 0.004907873 0.006630001 8 6 0.007907363 -0.004909613 0.006629615 9 1 0.000045433 -0.000042088 -0.000038592 10 1 0.000035422 0.000017304 -0.000004143 11 1 0.000035426 -0.000017300 -0.000004098 12 1 0.000045419 0.000042081 -0.000038565 13 16 -0.011781647 0.000006181 -0.012629506 14 8 0.000737466 -0.000003003 -0.002841828 15 8 -0.001545864 -0.000000602 0.001169582 16 1 -0.000704131 0.000386899 -0.000443244 17 1 0.000531733 -0.000449307 0.000718816 18 1 -0.000703411 -0.000386942 -0.000443542 19 1 0.000531348 0.000449176 0.000718789 ------------------------------------------------------------------- Cartesian Forces: Max 0.012629506 RMS 0.003254638 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 = 0.000005498 at pt 69 Maximum DWI gradient std dev = 0.026148942 at pt 21 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 = 0.24415 NET REACTION COORDINATE UP TO THIS POINT = 0.48833 # 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 -0.708060 -0.720511 -0.658693 2 6 0 -0.708086 0.720500 -0.658718 3 6 0 -1.840974 1.411405 -0.083799 4 6 0 -2.898210 0.719314 0.425781 5 6 0 -2.898184 -0.719379 0.425799 6 6 0 -1.840920 -1.411443 -0.083759 7 6 0 0.480330 -1.387084 -0.974253 8 6 0 0.480265 1.387112 -0.974315 9 1 0 -1.824709 2.500680 -0.081979 10 1 0 -3.761373 1.233096 0.847421 11 1 0 -3.761330 -1.233182 0.847447 12 1 0 -1.824614 -2.500718 -0.081911 13 16 0 1.743440 -0.000009 0.324727 14 8 0 1.381741 0.000133 1.708781 15 8 0 3.076047 -0.000046 -0.196236 16 1 0 1.103021 1.107380 -1.820463 17 1 0 0.594709 2.436832 -0.726995 18 1 0 1.103045 -1.107367 -1.820443 19 1 0 0.594808 -2.436795 -0.726907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441011 0.000000 3 C 2.481746 1.446139 0.000000 4 C 2.836536 2.443928 1.362501 0.000000 5 C 2.443925 2.836540 2.432616 1.438692 0.000000 6 C 1.446136 2.481748 2.822847 2.432615 1.362501 7 C 1.398630 2.440042 3.743380 4.220371 3.717570 8 C 2.440043 1.398624 2.486315 3.717568 4.220372 9 H 3.457684 2.179109 1.089399 2.140909 3.432050 10 H 3.925262 3.442931 2.141704 1.089405 2.176010 11 H 3.442928 3.925266 3.398356 2.176010 1.089405 12 H 2.179108 3.457686 3.912157 3.432049 2.140909 13 S 2.737899 2.737933 3.873888 4.698143 4.698125 14 O 3.239063 3.239037 3.948535 4.525626 4.525649 15 O 3.879742 3.879786 5.116828 6.049473 6.049446 16 H 2.823280 2.186192 3.431551 4.605004 4.938865 17 H 3.416238 2.155859 2.719881 4.059463 4.846741 18 H 2.186188 2.823278 4.245867 4.938858 4.604994 19 H 2.155864 3.416240 4.599485 4.846740 4.059464 6 7 8 9 10 6 C 0.000000 7 C 2.486317 0.000000 8 C 3.743381 2.774196 0.000000 9 H 3.912157 4.606958 2.710942 0.000000 10 H 3.398356 5.308096 4.618867 2.494237 0.000000 11 H 2.141704 4.618869 5.308097 4.307675 2.466279 12 H 1.089399 2.710945 4.606960 5.001398 4.307674 13 S 3.873841 2.281835 2.281934 4.376134 5.665397 14 O 3.948581 3.152076 3.152042 4.443071 5.358523 15 O 5.116762 3.044163 3.044289 5.503099 7.025680 16 H 4.245868 2.706689 1.087218 3.679024 5.549391 17 H 4.599484 3.833607 1.084516 2.504737 4.785730 18 H 3.431539 1.087223 2.706698 4.961049 6.021447 19 H 2.719882 1.084518 3.833614 5.536123 5.909562 11 12 13 14 15 11 H 0.000000 12 H 2.494237 0.000000 13 S 5.665373 4.376061 0.000000 14 O 5.358558 4.443146 1.430535 0.000000 15 O 7.025641 5.502991 1.430819 2.549463 0.000000 16 H 6.021453 4.961047 2.497656 3.709345 2.785200 17 H 5.909564 5.536123 2.892040 3.534109 3.518113 18 H 5.549379 3.679010 2.497618 3.709400 2.785129 19 H 4.785731 2.504738 2.891922 3.534184 3.517940 16 17 18 19 16 H 0.000000 17 H 1.794853 0.000000 18 H 2.214747 3.743711 0.000000 19 H 3.743704 4.873626 1.794855 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0508391 0.7062646 0.6588230 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5351633273 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= 0.000011 0.000000 0.000016 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.654541741937E-03 A.U. after 17 cycles NFock= 16 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=1.44D-02 Max=1.45D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.33D-03 Max=7.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.62D-03 Max=3.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.76D-04 Max=7.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.81D-05 Max=4.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.93D-06 Max=1.36D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.37D-06 Max=2.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.00D-07 Max=6.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.86D-08 Max=7.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.53D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.84D-09 Max=3.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003411862 0.003011839 0.002516531 2 6 -0.003411552 -0.003012248 0.002516725 3 6 0.001715582 -0.000665901 -0.001947034 4 6 -0.000836113 -0.001938972 -0.000062861 5 6 -0.000836304 0.001938945 -0.000062730 6 6 0.001715190 0.000665756 -0.001946942 7 6 0.013294115 0.008463741 0.011259666 8 6 0.013295876 -0.008465153 0.011259446 9 1 0.000077219 -0.000072620 -0.000057019 10 1 0.000065880 0.000035726 0.000006695 11 1 0.000065878 -0.000035709 0.000006745 12 1 0.000077184 0.000072608 -0.000056986 13 16 -0.019705820 0.000006367 -0.021142977 14 8 0.001167470 -0.000003393 -0.004773400 15 8 -0.002690278 -0.000000503 0.001871359 16 1 -0.001145478 0.000658570 -0.000851690 17 1 0.000854351 -0.000730914 0.001157999 18 1 -0.001145260 -0.000658845 -0.000851363 19 1 0.000853922 0.000730705 0.001157836 ------------------------------------------------------------------- Cartesian Forces: Max 0.021142977 RMS 0.005474272 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 = 0.000003372 at pt 70 Maximum DWI gradient std dev = 0.011097913 at pt 15 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 = 0.24419 NET REACTION COORDINATE UP TO THIS POINT = 0.73252 # 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 -0.711596 -0.717399 -0.656005 2 6 0 -0.711621 0.717388 -0.656029 3 6 0 -1.839230 1.410708 -0.085850 4 6 0 -2.899075 0.717276 0.425702 5 6 0 -2.899049 -0.717341 0.425720 6 6 0 -1.839176 -1.410746 -0.085810 7 6 0 0.494082 -1.378284 -0.962394 8 6 0 0.494018 1.378311 -0.962456 9 1 0 -1.823805 2.499805 -0.082626 10 1 0 -3.760537 1.233592 0.847573 11 1 0 -3.760494 -1.233678 0.847600 12 1 0 -1.823710 -2.499843 -0.082557 13 16 0 1.735787 -0.000007 0.316506 14 8 0 1.382611 0.000131 1.705055 15 8 0 3.073918 -0.000046 -0.194822 16 1 0 1.090223 1.115083 -1.833199 17 1 0 0.605049 2.428082 -0.712878 18 1 0 1.090249 -1.115073 -1.833175 19 1 0 0.605144 -2.428047 -0.712792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434786 0.000000 3 C 2.474969 1.441284 0.000000 4 C 2.830803 2.440306 1.365944 0.000000 5 C 2.440304 2.830807 2.431771 1.434617 0.000000 6 C 1.441281 2.474971 2.821453 2.431770 1.365944 7 C 1.408652 2.437092 3.740474 4.222759 3.725190 8 C 2.437092 1.408646 2.492697 3.725189 4.222760 9 H 3.451981 2.177787 1.089212 2.142899 3.429956 10 H 3.919586 3.438484 2.143377 1.089346 2.173996 11 H 3.438481 3.919590 3.399317 2.173997 1.089346 12 H 2.177785 3.451983 3.910583 3.429955 2.142899 13 S 2.729489 2.729522 3.864292 4.691307 4.691290 14 O 3.236534 3.236508 3.946813 4.525912 4.525934 15 O 3.880386 3.880429 5.112839 6.047830 6.047803 16 H 2.826717 2.188729 3.423788 4.601672 4.937083 17 H 3.410401 2.159473 2.720793 4.062278 4.844460 18 H 2.188725 2.826715 4.244356 4.937077 4.601662 19 H 2.159478 3.410403 4.593915 4.844458 4.062277 6 7 8 9 10 6 C 0.000000 7 C 2.492698 0.000000 8 C 3.740474 2.756595 0.000000 9 H 3.910583 4.602843 2.721058 0.000000 10 H 3.399317 5.310335 4.625839 2.493892 0.000000 11 H 2.143378 4.625840 5.310336 4.307550 2.467270 12 H 1.089212 2.721060 4.602844 4.999649 4.307549 13 S 3.864247 2.253234 2.253330 4.367958 5.658036 14 O 3.946857 3.131261 3.131229 4.441315 5.358048 15 O 5.112773 3.023948 3.024072 5.499957 7.022693 16 H 4.244357 2.707501 1.087632 3.670630 5.543506 17 H 4.593914 3.816148 1.084728 2.510317 4.787499 18 H 3.423775 1.087637 2.707509 4.962205 6.019365 19 H 2.720792 1.084730 3.816156 5.529976 5.907750 11 12 13 14 15 11 H 0.000000 12 H 2.493892 0.000000 13 S 5.658012 4.367889 0.000000 14 O 5.358082 4.441387 1.432760 0.000000 15 O 7.022654 5.499850 1.432498 2.543629 0.000000 16 H 6.019370 4.962202 2.506275 3.721270 2.804075 17 H 5.907752 5.529974 2.869463 3.513680 3.501357 18 H 5.543494 3.670614 2.506236 3.721320 2.804001 19 H 4.787497 2.510315 2.869353 3.513757 3.501189 16 17 18 19 16 H 0.000000 17 H 1.792897 0.000000 18 H 2.230156 3.747590 0.000000 19 H 3.747584 4.856129 1.792899 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0659562 0.7078685 0.6601581 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7968211974 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000016 0.000000 0.000012 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.240080903581E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-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=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.10D-03 Max=6.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.51D-03 Max=3.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.64D-04 Max=7.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.47D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.59D-05 Max=3.99D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.98D-06 Max=1.28D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.17D-06 Max=2.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.81D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.57D-08 Max=8.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.51D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.51D-09 Max=4.37D-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 -0.004638695 0.003716182 0.003749776 2 6 -0.004638419 -0.003716646 0.003749881 3 6 0.002397409 -0.000904595 -0.002869362 4 6 -0.001243163 -0.002816470 -0.000103569 5 6 -0.001243410 0.002816445 -0.000103465 6 6 0.002396936 0.000904409 -0.002869282 7 6 0.018762492 0.012132331 0.015974184 8 6 0.018764337 -0.012133639 0.015973779 9 1 0.000104101 -0.000098490 -0.000068284 10 1 0.000100366 0.000057895 0.000024428 11 1 0.000100359 -0.000057872 0.000024481 12 1 0.000104056 0.000098477 -0.000068251 13 16 -0.027601855 0.000006734 -0.029735817 14 8 0.001491707 -0.000003817 -0.006903708 15 8 -0.004008839 -0.000000416 0.002479096 16 1 -0.001593918 0.000970840 -0.001198939 17 1 0.001170348 -0.001007641 0.001571886 18 1 -0.001593671 -0.000971137 -0.001198487 19 1 0.001169861 0.001007409 0.001571652 ------------------------------------------------------------------- Cartesian Forces: Max 0.029735817 RMS 0.007716523 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 = 0.000002924 at pt 13 Maximum DWI gradient std dev = 0.007519741 at pt 12 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 = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 0.97672 # 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 -0.714980 -0.714755 -0.653154 2 6 0 -0.715006 0.714744 -0.653178 3 6 0 -1.837473 1.410063 -0.087998 4 6 0 -2.900004 0.715179 0.425610 5 6 0 -2.899978 -0.715244 0.425628 6 6 0 -1.837419 -1.410102 -0.087958 7 6 0 0.507872 -1.369346 -0.950501 8 6 0 0.507810 1.369373 -0.950564 9 1 0 -1.822961 2.498992 -0.083174 10 1 0 -3.759639 1.234132 0.847832 11 1 0 -3.759596 -1.234218 0.847860 12 1 0 -1.822867 -2.499029 -0.083106 13 16 0 1.728175 -0.000005 0.308286 14 8 0 1.383386 0.000129 1.701172 15 8 0 3.071640 -0.000047 -0.193499 16 1 0 1.077187 1.123382 -1.844768 17 1 0 0.615236 2.419402 -0.699199 18 1 0 1.077215 -1.123374 -1.844739 19 1 0 0.615327 -2.419369 -0.699116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429499 0.000000 3 C 2.468652 1.436256 0.000000 4 C 2.825380 2.436802 1.369536 0.000000 5 C 2.436799 2.825384 2.430980 1.430424 0.000000 6 C 1.436253 2.468655 2.820165 2.430979 1.369536 7 C 1.418546 2.434598 3.737603 4.225228 3.732965 8 C 2.434597 1.418540 2.499206 3.732964 4.225229 9 H 3.446834 2.176237 1.089036 2.144964 3.427851 10 H 3.914213 3.434033 2.145099 1.089291 2.171944 11 H 3.434030 3.914217 3.400384 2.171944 1.089291 12 H 2.176235 3.446836 3.909123 3.427850 2.144964 13 S 2.721074 2.721105 3.854761 4.684581 4.684564 14 O 3.233736 3.233711 3.944994 4.526123 4.526144 15 O 3.880797 3.880840 5.108711 6.046104 6.046078 16 H 2.830292 2.190622 3.415211 4.597749 4.934885 17 H 3.405075 2.162757 2.721785 4.065278 4.842311 18 H 2.190618 2.830291 4.242622 4.934879 4.597739 19 H 2.162762 3.405079 4.588491 4.842309 4.065275 6 7 8 9 10 6 C 0.000000 7 C 2.499207 0.000000 8 C 3.737602 2.738720 0.000000 9 H 3.909123 4.598813 2.731464 0.000000 10 H 3.400383 5.312603 4.632887 2.493464 0.000000 11 H 2.145100 4.632887 5.312605 4.307463 2.468350 12 H 1.089036 2.731465 4.598813 4.998021 4.307462 13 S 3.854717 2.224585 2.224677 4.359907 5.650691 14 O 3.945038 3.110202 3.110171 4.439467 5.357393 15 O 5.108645 3.003488 3.003611 5.496770 7.019540 16 H 4.242623 2.708786 1.088257 3.661471 5.536898 17 H 4.588489 3.798591 1.085027 2.516073 4.789332 18 H 3.415199 1.088262 2.708793 4.963432 6.016886 19 H 2.721782 1.085029 3.798599 5.524030 5.906052 11 12 13 14 15 11 H 0.000000 12 H 2.493464 0.000000 13 S 5.650668 4.359840 0.000000 14 O 5.357426 4.439538 1.434925 0.000000 15 O 7.019500 5.496662 1.434115 2.537711 0.000000 16 H 6.016891 4.963429 2.514244 3.732177 2.822521 17 H 5.906055 5.524028 2.847313 3.493525 3.484736 18 H 5.536886 3.661455 2.514204 3.732222 2.822444 19 H 4.789328 2.516069 2.847211 3.493603 3.484572 16 17 18 19 16 H 0.000000 17 H 1.790362 0.000000 18 H 2.246755 3.751925 0.000000 19 H 3.751921 4.838771 1.790362 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0812260 0.7094855 0.6614801 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0625639134 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000024 0.000000 0.000032 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.643287706561E-02 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.39D-03 Max=2.87D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.54D-04 Max=6.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.25D-05 Max=3.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.78D-06 Max=1.13D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.34D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.83D-08 Max=8.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.42D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.71D-09 Max=4.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005333872 0.003814026 0.004933471 2 6 -0.005333679 -0.003814516 0.004933480 3 6 0.002917083 -0.001032633 -0.003689372 4 6 -0.001608212 -0.003519893 -0.000188696 5 6 -0.001608497 0.003519866 -0.000188619 6 6 0.002916547 0.001032405 -0.003689277 7 6 0.023357210 0.015454080 0.020186432 8 6 0.023359368 -0.015455451 0.020186005 9 1 0.000119086 -0.000112593 -0.000073998 10 1 0.000132076 0.000080726 0.000042961 11 1 0.000132066 -0.000080698 0.000043015 12 1 0.000119034 0.000112578 -0.000073965 13 16 -0.034466028 0.000007141 -0.037401239 14 8 0.001643227 -0.000004183 -0.009080854 15 8 -0.005384364 -0.000000308 0.002906947 16 1 -0.001946465 0.001250721 -0.001364367 17 1 0.001466055 -0.001255900 0.001941090 18 1 -0.001946152 -0.001251010 -0.001363820 19 1 0.001465515 0.001255642 0.001940805 ------------------------------------------------------------------- Cartesian Forces: Max 0.037401239 RMS 0.009673482 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 = 0.000005089 at pt 27 Maximum DWI gradient std dev = 0.005940215 at pt 24 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 = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 1.22093 # 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 -0.718006 -0.712670 -0.650165 2 6 0 -0.718032 0.712658 -0.650189 3 6 0 -1.835775 1.409492 -0.090191 4 6 0 -2.900959 0.713115 0.425474 5 6 0 -2.900934 -0.713180 0.425492 6 6 0 -1.835722 -1.409530 -0.090151 7 6 0 0.521561 -1.360221 -0.938481 8 6 0 0.521500 1.360247 -0.938543 9 1 0 -1.822200 2.498264 -0.083661 10 1 0 -3.758702 1.234721 0.848157 11 1 0 -3.758659 -1.234806 0.848185 12 1 0 -1.822106 -2.498302 -0.083592 13 16 0 1.720560 -0.000004 0.299989 14 8 0 1.384058 0.000127 1.697044 15 8 0 3.069177 -0.000047 -0.192261 16 1 0 1.064366 1.131970 -1.854700 17 1 0 0.625574 2.410642 -0.685547 18 1 0 1.064396 -1.131964 -1.854668 19 1 0 0.625661 -2.410611 -0.685466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425328 0.000000 3 C 2.463036 1.431267 0.000000 4 C 2.820487 2.433562 1.373124 0.000000 5 C 2.433560 2.820491 2.430273 1.426295 0.000000 6 C 1.431264 2.463039 2.819022 2.430272 1.373124 7 C 1.427927 2.432392 3.734694 4.227616 3.740663 8 C 2.432390 1.427921 2.505768 3.740662 4.227618 9 H 3.442422 2.174518 1.088876 2.147021 3.425825 10 H 3.909364 3.429762 2.146786 1.089246 2.169961 11 H 3.429759 3.909368 3.401521 2.169961 1.089245 12 H 2.174517 3.442423 3.907823 3.425824 2.147020 13 S 2.712432 2.712463 3.845314 4.677897 4.677881 14 O 3.230502 3.230478 3.943075 4.526214 4.526235 15 O 3.880756 3.880799 5.104486 6.044231 6.044205 16 H 2.833805 2.191714 3.406072 4.593304 4.932288 17 H 3.400226 2.165566 2.723048 4.068464 4.840344 18 H 2.191710 2.833804 4.240680 4.932282 4.593294 19 H 2.165570 3.400231 4.583253 4.840341 4.068461 6 7 8 9 10 6 C 0.000000 7 C 2.505769 0.000000 8 C 3.734693 2.720468 0.000000 9 H 3.907823 4.594762 2.742050 0.000000 10 H 3.401520 5.314739 4.639848 2.492964 0.000000 11 H 2.146786 4.639848 5.314740 4.307438 2.469527 12 H 1.088876 2.742050 4.594761 4.996566 4.307438 13 S 3.845271 2.195813 2.195903 4.351974 5.643345 14 O 3.943118 3.088760 3.088730 4.437532 5.356567 15 O 5.104420 2.982829 2.982951 5.493535 7.016200 16 H 4.240680 2.710186 1.089108 3.651794 5.529736 17 H 4.583251 3.780767 1.085435 2.522210 4.791338 18 H 3.406060 1.089114 2.710190 4.964620 6.014044 19 H 2.723044 1.085437 3.780776 5.518265 5.904497 11 12 13 14 15 11 H 0.000000 12 H 2.492963 0.000000 13 S 5.643323 4.351909 0.000000 14 O 5.356600 4.437601 1.437009 0.000000 15 O 7.016161 5.493427 1.435646 2.531620 0.000000 16 H 6.014049 4.964616 2.520841 3.741411 2.839795 17 H 5.904501 5.518262 2.825153 3.473128 3.467845 18 H 5.529724 3.651778 2.520799 3.741452 2.839715 19 H 4.791332 2.522203 2.825058 3.473208 3.467686 16 17 18 19 16 H 0.000000 17 H 1.787306 0.000000 18 H 2.263933 3.756257 0.000000 19 H 3.756255 4.821253 1.787306 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0967689 0.7111463 0.6628006 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3373453612 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000017 0.000000 0.000069 Rot= 1.000000 0.000000 -0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112571244794E-01 A.U. after 17 cycles NFock= 16 Conv=0.72D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=2.53D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.32D-04 Max=5.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.32D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.88D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.63D-06 Max=9.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.93D-08 Max=8.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.11D-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 -0.005344971 0.003375878 0.005950030 2 6 -0.005344844 -0.003376364 0.005949939 3 6 0.003190966 -0.001031024 -0.004296795 4 6 -0.001871984 -0.003928006 -0.000333335 5 6 -0.001872305 0.003927971 -0.000333274 6 6 0.003190387 0.001030765 -0.004296666 7 6 0.026613108 0.018153745 0.023593906 8 6 0.026615693 -0.018155319 0.023593613 9 1 0.000120204 -0.000113127 -0.000077415 10 1 0.000156212 0.000101361 0.000057092 11 1 0.000156207 -0.000101325 0.000057142 12 1 0.000120146 0.000113103 -0.000077379 13 16 -0.039798001 0.000007497 -0.043614199 14 8 0.001608834 -0.000004451 -0.011172708 15 8 -0.006707347 -0.000000164 0.003129726 16 1 -0.002145319 0.001453790 -0.001322565 17 1 0.001729266 -0.001462460 0.002257584 18 1 -0.002144940 -0.001454047 -0.001321971 19 1 0.001728685 0.001462178 0.002257276 ------------------------------------------------------------------- Cartesian Forces: Max 0.043614199 RMS 0.011194605 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 = 0.000005480 at pt 28 Maximum DWI gradient std dev = 0.004716637 at pt 24 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 = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 1.46514 # 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 -0.720557 -0.711128 -0.647047 2 6 0 -0.720582 0.711116 -0.647071 3 6 0 -1.834182 1.409010 -0.092392 4 6 0 -2.901915 0.711146 0.425268 5 6 0 -2.901890 -0.711211 0.425287 6 6 0 -1.834129 -1.409049 -0.092351 7 6 0 0.535051 -1.350911 -0.926288 8 6 0 0.534991 1.350936 -0.926351 9 1 0 -1.821544 2.497642 -0.084119 10 1 0 -3.757751 1.235353 0.848508 11 1 0 -3.757708 -1.235439 0.848536 12 1 0 -1.821451 -2.497680 -0.084049 13 16 0 1.712922 -0.000003 0.291577 14 8 0 1.384614 0.000125 1.692615 15 8 0 3.066512 -0.000047 -0.191108 16 1 0 1.052134 1.140620 -1.862716 17 1 0 0.636228 2.401733 -0.671663 18 1 0 1.052166 -1.140616 -1.862680 19 1 0 0.636312 -2.401704 -0.671584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422245 0.000000 3 C 2.458209 1.426475 0.000000 4 C 2.816211 2.430663 1.376604 0.000000 5 C 2.430661 2.816215 2.429676 1.422357 0.000000 6 C 1.426472 2.458211 2.818059 2.429675 1.376605 7 C 1.436610 2.430336 3.731731 4.229836 3.748137 8 C 2.430334 1.436604 2.512338 3.748137 4.229838 9 H 3.438789 2.172719 1.088737 2.149010 3.423942 10 H 3.905128 3.425781 2.148387 1.089211 2.168116 11 H 3.425778 3.905131 3.402706 2.168116 1.089211 12 H 2.172718 3.438791 3.906720 3.423941 2.149010 13 S 2.703430 2.703460 3.835974 4.671223 4.671208 14 O 3.226708 3.226685 3.941047 4.526152 4.526173 15 O 3.880130 3.880172 5.100195 6.042171 6.042145 16 H 2.837121 2.191983 3.396602 4.588445 4.929355 17 H 3.395788 2.167885 2.724698 4.071830 4.838595 18 H 2.191979 2.837120 4.238575 4.929349 4.588435 19 H 2.167889 3.395794 4.578247 4.838591 4.071825 6 7 8 9 10 6 C 0.000000 7 C 2.512338 0.000000 8 C 3.731729 2.701848 0.000000 9 H 3.906720 4.590659 2.752735 0.000000 10 H 3.402705 5.316654 4.646625 2.492401 0.000000 11 H 2.148387 4.646624 5.316656 4.307490 2.470792 12 H 1.088737 2.752734 4.590658 4.995323 4.307489 13 S 3.835933 2.166918 2.167004 4.344172 5.636004 14 O 3.941089 3.066873 3.066844 4.435519 5.355579 15 O 5.100129 2.962030 2.962150 5.490263 7.012673 16 H 4.238575 2.711457 1.090160 3.641833 5.522201 17 H 4.578245 3.762634 1.085951 2.528844 4.793581 18 H 3.396589 1.090166 2.711460 4.965724 6.010913 19 H 2.724693 1.085953 3.762643 5.512692 5.903106 11 12 13 14 15 11 H 0.000000 12 H 2.492401 0.000000 13 S 5.635983 4.344109 0.000000 14 O 5.355611 4.435586 1.438990 0.000000 15 O 7.012633 5.490156 1.437077 2.525310 0.000000 16 H 6.010917 4.965720 2.525597 3.748553 2.855365 17 H 5.903110 5.512688 2.802756 3.452190 3.450472 18 H 5.522189 3.641816 2.525553 3.748590 2.855282 19 H 4.793574 2.528835 2.802667 3.452271 3.450317 16 17 18 19 16 H 0.000000 17 H 1.783814 0.000000 18 H 2.281236 3.760287 0.000000 19 H 3.760288 4.803437 1.783813 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1126541 0.7128686 0.6641255 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6240035699 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= 0.000000 0.000000 0.000117 Rot= 1.000000 0.000000 -0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.166551730737E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-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=1.41D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=4.51D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=2.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.03D-04 Max=5.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.20D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.68D-06 Max=7.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.12D-07 Max=4.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=6.02D-08 Max=7.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.16D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=1.94D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004776973 0.002640769 0.006776519 2 6 -0.004776894 -0.002641247 0.006776360 3 6 0.003235471 -0.000916135 -0.004670359 4 6 -0.002020982 -0.004041079 -0.000534842 5 6 -0.002021316 0.004041046 -0.000534793 6 6 0.003234853 0.000915838 -0.004670179 7 6 0.028527352 0.020125805 0.026139017 8 6 0.028530416 -0.020127663 0.026138954 9 1 0.000109471 -0.000102226 -0.000081516 10 1 0.000171220 0.000117757 0.000063812 11 1 0.000171208 -0.000117720 0.000063860 12 1 0.000109410 0.000102201 -0.000081479 13 16 -0.043528648 0.000007822 -0.048262929 14 8 0.001406210 -0.000004633 -0.013087840 15 8 -0.007900103 0.000000000 0.003156084 16 1 -0.002185327 0.001571645 -0.001115482 17 1 0.001950078 -0.001620399 0.002520012 18 1 -0.002184913 -0.001571880 -0.001114881 19 1 0.001949466 0.001620099 0.002519682 ------------------------------------------------------------------- Cartesian Forces: Max 0.048262929 RMS 0.012265986 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004995 at pt 29 Maximum DWI gradient std dev = 0.003802453 at pt 47 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 = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 1.70934 # 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 -0.722579 -0.710063 -0.643793 2 6 0 -0.722604 0.710051 -0.643818 3 6 0 -1.832714 1.408632 -0.094571 4 6 0 -2.902852 0.709310 0.424973 5 6 0 -2.902827 -0.709375 0.424991 6 6 0 -1.832661 -1.408671 -0.094531 7 6 0 0.548277 -1.341458 -0.913906 8 6 0 0.548219 1.341483 -0.913968 9 1 0 -1.821008 2.497140 -0.084577 10 1 0 -3.756804 1.236020 0.848851 11 1 0 -3.756761 -1.236105 0.848879 12 1 0 -1.820915 -2.497178 -0.084507 13 16 0 1.705264 -0.000001 0.283037 14 8 0 1.385041 0.000124 1.687852 15 8 0 3.063637 -0.000047 -0.190051 16 1 0 1.040783 1.149183 -1.868690 17 1 0 0.647268 2.392664 -0.657391 18 1 0 1.040817 -1.149180 -1.868650 19 1 0 0.647348 -2.392636 -0.657313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420114 0.000000 3 C 2.454162 1.421981 0.000000 4 C 2.812556 2.428126 1.379918 0.000000 5 C 2.428123 2.812560 2.429206 1.418686 0.000000 6 C 1.421979 2.454164 2.817302 2.429205 1.379918 7 C 1.444540 2.428328 3.728729 4.231848 3.755302 8 C 2.428325 1.444534 2.518881 3.755303 4.231850 9 H 3.435902 2.170928 1.088617 2.150898 3.422241 10 H 3.901506 3.422144 2.149875 1.089187 2.166448 11 H 3.422142 3.901510 3.403923 2.166449 1.089187 12 H 2.170927 3.435904 3.905841 3.422240 2.150898 13 S 2.693997 2.694026 3.826764 4.664548 4.664533 14 O 3.222266 3.222243 3.938893 4.525908 4.525928 15 O 3.878844 3.878887 5.095855 6.039904 6.039877 16 H 2.840178 2.191502 3.387004 4.583300 4.926182 17 H 3.391693 2.169774 2.726792 4.075358 4.837083 18 H 2.191498 2.840178 4.236382 4.926177 4.583290 19 H 2.169778 3.391699 4.573513 4.837080 4.075352 6 7 8 9 10 6 C 0.000000 7 C 2.518880 0.000000 8 C 3.728728 2.682941 0.000000 9 H 3.905841 4.586517 2.763453 0.000000 10 H 3.403922 5.318311 4.653158 2.491789 0.000000 11 H 2.149875 4.653156 5.318312 4.307621 2.472126 12 H 1.088617 2.763451 4.586515 4.994319 4.307621 13 S 3.826724 2.137943 2.138026 4.336525 5.628683 14 O 3.938934 3.044530 3.044501 4.433435 5.354431 15 O 5.095790 2.941154 2.941272 5.486969 7.008965 16 H 4.236382 2.712466 1.091371 3.631790 5.514472 17 H 4.573511 3.744231 1.086566 2.536024 4.796085 18 H 3.386991 1.091377 2.712466 4.966751 6.007592 19 H 2.726785 1.086568 3.744241 5.507334 5.901884 11 12 13 14 15 11 H 0.000000 12 H 2.491789 0.000000 13 S 5.628663 4.336464 0.000000 14 O 5.354462 4.433501 1.440850 0.000000 15 O 7.008926 5.486862 1.438398 2.518770 0.000000 16 H 6.007596 4.966747 2.528258 3.753378 2.868884 17 H 5.901888 5.507330 2.780037 3.430557 3.432537 18 H 5.514461 3.631773 2.528213 3.753412 2.868798 19 H 4.796077 2.536013 2.779954 3.430640 3.432385 16 17 18 19 16 H 0.000000 17 H 1.779984 0.000000 18 H 2.298363 3.763866 0.000000 19 H 3.763869 4.785300 1.779983 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1289141 0.7146620 0.6654568 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9238964134 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= 0.000024 0.000000 0.000169 Rot= 1.000000 0.000000 -0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224240315871E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-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=1.40D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.27D-03 Max=4.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.71D-04 Max=4.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.07D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.31D-05 Max=2.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.58D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.15D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.04D-08 Max=8.77D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.07D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003829665 0.001835319 0.007437812 2 6 -0.003829572 -0.001835793 0.007437600 3 6 0.003112918 -0.000720258 -0.004837545 4 6 -0.002066502 -0.003919483 -0.000782328 5 6 -0.002066839 0.003919461 -0.000782277 6 6 0.003112271 0.000719925 -0.004837320 7 6 0.029301855 0.021357612 0.027877887 8 6 0.029305403 -0.021359821 0.027878140 9 1 0.000090624 -0.000083447 -0.000088350 10 1 0.000177214 0.000128901 0.000061997 11 1 0.000177196 -0.000128862 0.000062045 12 1 0.000090559 0.000083423 -0.000088310 13 16 -0.045783491 0.000008102 -0.051424488 14 8 0.001061661 -0.000004731 -0.014766718 15 8 -0.008913520 0.000000177 0.003003524 16 1 -0.002091175 0.001616668 -0.000805708 17 1 0.002121220 -0.001727329 0.002729755 18 1 -0.002090751 -0.001616883 -0.000805137 19 1 0.002120592 0.001727017 0.002729421 ------------------------------------------------------------------- Cartesian Forces: Max 0.051424488 RMS 0.012931752 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 = 0.000004362 at pt 67 Maximum DWI gradient std dev = 0.003179726 at pt 47 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 = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 1.95354 # 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 -0.724059 -0.709388 -0.640388 2 6 0 -0.724084 0.709376 -0.640413 3 6 0 -1.831375 1.408363 -0.096714 4 6 0 -2.903759 0.707630 0.424569 5 6 0 -2.903734 -0.707695 0.424587 6 6 0 -1.831323 -1.408403 -0.096674 7 6 0 0.561198 -1.331925 -0.901331 8 6 0 0.561142 1.331949 -0.901394 9 1 0 -1.820599 2.496764 -0.085066 10 1 0 -3.755877 1.236709 0.849150 11 1 0 -3.755835 -1.236794 0.849179 12 1 0 -1.820506 -2.496802 -0.084997 13 16 0 1.697595 0.000000 0.274368 14 8 0 1.385320 0.000122 1.682735 15 8 0 3.060555 -0.000047 -0.189106 16 1 0 1.030524 1.157577 -1.872615 17 1 0 0.658702 2.383458 -0.642624 18 1 0 1.030560 -1.157575 -1.872572 19 1 0 0.658779 -2.383432 -0.642548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418764 0.000000 3 C 2.450837 1.417846 0.000000 4 C 2.809478 2.425938 1.383029 0.000000 5 C 2.425935 2.809483 2.428871 1.415325 0.000000 6 C 1.417844 2.450840 2.816766 2.428870 1.383029 7 C 1.451733 2.426302 3.725721 4.233642 3.762111 8 C 2.426298 1.451728 2.525369 3.762113 4.233644 9 H 3.433685 2.169219 1.088516 2.152665 3.420744 10 H 3.898454 3.418867 2.151240 1.089174 2.164973 11 H 3.418864 3.898458 3.405160 2.164974 1.089173 12 H 2.169218 3.433688 3.905199 3.420743 2.152664 13 S 2.684105 2.684133 3.817698 4.657871 4.657857 14 O 3.217108 3.217086 3.936586 4.525456 4.525475 15 O 3.876870 3.876912 5.091477 6.037420 6.037394 16 H 2.842974 2.190401 3.377453 4.578001 4.922882 17 H 3.387880 2.171325 2.729343 4.079023 4.835816 18 H 2.190396 2.842973 4.234193 4.922877 4.577992 19 H 2.171328 3.387887 4.569083 4.835812 4.079016 6 7 8 9 10 6 C 0.000000 7 C 2.525367 0.000000 8 C 3.725720 2.663874 0.000000 9 H 3.905199 4.582369 2.774144 0.000000 10 H 3.405159 5.319700 4.659413 2.491145 0.000000 11 H 2.151240 4.659411 5.319702 4.307831 2.473503 12 H 1.088516 2.774141 4.582367 4.993566 4.307830 13 S 3.817660 2.108956 2.109035 4.329054 5.621404 14 O 3.936626 3.021742 3.021713 4.431282 5.353123 15 O 5.091412 2.920265 2.920381 5.483662 7.005090 16 H 4.234192 2.713168 1.092701 3.621830 5.506715 17 H 4.569080 3.725655 1.087268 2.543746 4.798847 18 H 3.377441 1.092707 2.713165 4.967744 6.004195 19 H 2.729335 1.087270 3.725666 5.502219 5.900829 11 12 13 14 15 11 H 0.000000 12 H 2.491145 0.000000 13 S 5.621384 4.328995 0.000000 14 O 5.353153 4.431346 1.442571 0.000000 15 O 7.005051 5.483556 1.439607 2.512011 0.000000 16 H 6.004199 4.967740 2.528736 3.755808 2.880159 17 H 5.900833 5.502214 2.756999 3.408160 3.414040 18 H 5.506703 3.621814 2.528689 3.755838 2.880070 19 H 4.798838 2.543732 2.756923 3.408245 3.413892 16 17 18 19 16 H 0.000000 17 H 1.775926 0.000000 18 H 2.315151 3.766956 0.000000 19 H 3.766961 4.766889 1.775924 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1455565 0.7165311 0.6667941 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2374488542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= 0.000052 0.000000 0.000223 Rot= 1.000000 0.000000 -0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.283904298859E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-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=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.11D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.40D-04 Max=4.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.55D-05 Max=1.10D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.48D-06 Max=5.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.19D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.63D-08 Max=5.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.45D-09 Max=8.27D-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 -0.002690586 0.001103762 0.007968411 2 6 -0.002690432 -0.001104239 0.007968180 3 6 0.002889529 -0.000477852 -0.004839858 4 6 -0.002027453 -0.003635479 -0.001063405 5 6 -0.002027795 0.003635472 -0.001063341 6 6 0.002888851 0.000477490 -0.004839587 7 6 0.029168151 0.021876918 0.028894781 8 6 0.029172156 -0.021879502 0.028895399 9 1 0.000067485 -0.000060250 -0.000099077 10 1 0.000175323 0.000134439 0.000051427 11 1 0.000175302 -0.000134396 0.000051474 12 1 0.000067416 0.000060223 -0.000099034 13 16 -0.046731441 0.000008327 -0.053224219 14 8 0.000600950 -0.000004755 -0.016169160 15 8 -0.009717941 0.000000365 0.002689271 16 1 -0.001897911 0.001608569 -0.000450043 17 1 0.002238265 -0.001783553 0.002889320 18 1 -0.001897504 -0.001608772 -0.000449534 19 1 0.002237633 0.001783233 0.002888995 ------------------------------------------------------------------- Cartesian Forces: Max 0.053224219 RMS 0.013245251 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 = 0.000003769 at pt 67 Maximum DWI gradient std dev = 0.002677469 at pt 47 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 = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 2.19774 # 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 -0.725005 -0.709019 -0.636805 2 6 0 -0.725030 0.709006 -0.636830 3 6 0 -1.830161 1.408208 -0.098810 4 6 0 -2.904626 0.706114 0.424041 5 6 0 -2.904601 -0.706179 0.424059 6 6 0 -1.830108 -1.408248 -0.098769 7 6 0 0.573788 -1.322389 -0.888566 8 6 0 0.573733 1.322411 -0.888628 9 1 0 -1.820315 2.496515 -0.085619 10 1 0 -3.754986 1.237407 0.849370 11 1 0 -3.754944 -1.237492 0.849399 12 1 0 -1.820223 -2.496554 -0.085549 13 16 0 1.689932 0.000001 0.265581 14 8 0 1.385430 0.000121 1.677250 15 8 0 3.057271 -0.000046 -0.188297 16 1 0 1.021498 1.165781 -1.874559 17 1 0 0.670502 2.374160 -0.627281 18 1 0 1.021536 -1.165780 -1.874514 19 1 0 0.670576 -2.374135 -0.627207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418025 0.000000 3 C 2.448154 1.414094 0.000000 4 C 2.806909 2.424065 1.385924 0.000000 5 C 2.424062 2.806914 2.428672 1.412293 0.000000 6 C 1.414092 2.448157 2.816456 2.428671 1.385923 7 C 1.458242 2.424225 3.722747 4.235224 3.768539 8 C 2.424220 1.458237 2.531774 3.768541 4.235226 9 H 3.432049 2.167642 1.088431 2.154302 3.419459 10 H 3.895905 3.415938 2.152480 1.089169 2.163694 11 H 3.415935 3.895909 3.406408 2.163694 1.089169 12 H 2.167641 3.432051 3.904797 3.419458 2.154302 13 S 2.673749 2.673776 3.808790 4.651200 4.651187 14 O 3.211178 3.211157 3.934097 4.524769 4.524788 15 O 3.874199 3.874241 5.087060 6.034719 6.034693 16 H 2.845554 2.188830 3.368087 4.572669 4.919566 17 H 3.384305 2.172634 2.732336 4.082792 4.834787 18 H 2.188826 2.845554 4.232105 4.919561 4.572660 19 H 2.172637 3.384313 4.564977 4.834783 4.082785 6 7 8 9 10 6 C 0.000000 7 C 2.531772 0.000000 8 C 3.722745 2.644800 0.000000 9 H 3.904797 4.578262 2.784746 0.000000 10 H 3.406407 5.320833 4.665370 2.490484 0.000000 11 H 2.152480 4.665366 5.320835 4.308115 2.474899 12 H 1.088431 2.784741 4.578259 4.993069 4.308114 13 S 3.808753 2.080037 2.080112 4.321777 5.614189 14 O 3.934136 2.998534 2.998505 4.429051 5.351648 15 O 5.086996 2.899424 2.899538 5.480348 7.001064 16 H 4.232105 2.713598 1.094114 3.612071 5.499065 17 H 4.564974 3.707033 1.088045 2.551968 4.801838 18 H 3.368076 1.094119 2.713594 4.968769 6.000834 19 H 2.732327 1.088047 3.707044 5.497372 5.899925 11 12 13 14 15 11 H 0.000000 12 H 2.490484 0.000000 13 S 5.614170 4.321721 0.000000 14 O 5.351678 4.429114 1.444136 0.000000 15 O 7.001025 5.480242 1.440702 2.505059 0.000000 16 H 6.000838 4.968765 2.527063 3.755870 2.889119 17 H 5.899930 5.497366 2.733691 3.384973 3.395030 18 H 5.499054 3.612055 2.527015 3.755898 2.889028 19 H 4.801828 2.551952 2.733621 3.385059 3.394886 16 17 18 19 16 H 0.000000 17 H 1.771745 0.000000 18 H 2.331561 3.769614 0.000000 19 H 3.769621 4.748295 1.771742 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1625730 0.7184787 0.6681358 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5645180292 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= 0.000082 0.000000 0.000275 Rot= 1.000000 0.000000 -0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.344085670200E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.97D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=3.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.47D-05 Max=9.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.58D-07 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=2.04D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.38D-08 Max=4.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.67D-09 Max=7.94D-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 -0.001500137 0.000512391 0.008396205 2 6 -0.001499888 -0.000512883 0.008395984 3 6 0.002618138 -0.000218721 -0.004716251 4 6 -0.001922405 -0.003252216 -0.001366892 5 6 -0.001922755 0.003252226 -0.001366805 6 6 0.002617417 0.000218340 -0.004715935 7 6 0.028321077 0.021725604 0.029267359 8 6 0.028325490 -0.021728564 0.029268367 9 1 0.000043241 -0.000035489 -0.000114146 10 1 0.000166888 0.000134527 0.000032287 11 1 0.000166865 -0.000134481 0.000032335 12 1 0.000043170 0.000035458 -0.000114099 13 16 -0.046525616 0.000008489 -0.053781667 14 8 0.000047365 -0.000004713 -0.017265854 15 8 -0.010295690 0.000000556 0.002228893 16 1 -0.001640708 0.001567265 -0.000091612 17 1 0.002299259 -0.001790890 0.003001660 18 1 -0.001640345 -0.001567467 -0.000091186 19 1 0.002298636 0.001790566 0.003001357 ------------------------------------------------------------------- Cartesian Forces: Max 0.053781667 RMS 0.013251924 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 = 0.000003286 at pt 67 Maximum DWI gradient std dev = 0.002289650 at pt 47 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 = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 2.44194 # 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 -0.725438 -0.708878 -0.633010 2 6 0 -0.725463 0.708865 -0.633035 3 6 0 -1.829057 1.408166 -0.100853 4 6 0 -2.905444 0.704763 0.423369 5 6 0 -2.905420 -0.704828 0.423387 6 6 0 -1.829005 -1.408205 -0.100813 7 6 0 0.586027 -1.312938 -0.875613 8 6 0 0.585975 1.312959 -0.875675 9 1 0 -1.820152 2.496392 -0.086270 10 1 0 -3.754143 1.238101 0.849469 11 1 0 -3.754100 -1.238185 0.849498 12 1 0 -1.820060 -2.496431 -0.086200 13 16 0 1.682296 0.000003 0.256689 14 8 0 1.385344 0.000119 1.671387 15 8 0 3.053794 -0.000046 -0.187652 16 1 0 1.013779 1.173835 -1.874635 17 1 0 0.682621 2.364828 -0.611278 18 1 0 1.013819 -1.173835 -1.874587 19 1 0 0.682692 -2.364805 -0.611206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417743 0.000000 3 C 2.446025 1.410729 0.000000 4 C 2.804772 2.422462 1.388594 0.000000 5 C 2.422460 2.804776 2.428607 1.409592 0.000000 6 C 1.410728 2.446028 2.816371 2.428605 1.388594 7 C 1.464133 2.422094 3.719850 4.236608 3.774573 8 C 2.422088 1.464128 2.538068 3.774576 4.236610 9 H 3.430901 2.166229 1.088360 2.155812 3.418387 10 H 3.893780 3.413328 2.153599 1.089174 2.162603 11 H 3.413326 3.893784 3.407658 2.162603 1.089173 12 H 2.166228 3.430903 3.904635 3.418386 2.155812 13 S 2.662942 2.662968 3.800047 4.644548 4.644536 14 O 3.204423 3.204402 3.931387 4.523819 4.523838 15 O 3.870837 3.870879 5.082600 6.031801 6.031776 16 H 2.848002 2.186945 3.359007 4.567402 4.916340 17 H 3.380942 2.173795 2.735738 4.086627 4.833980 18 H 2.186942 2.848002 4.230225 4.916336 4.567394 19 H 2.173798 3.380950 4.561211 4.833975 4.086618 6 7 8 9 10 6 C 0.000000 7 C 2.538064 0.000000 8 C 3.719848 2.625896 0.000000 9 H 3.904635 4.574249 2.795196 0.000000 10 H 3.407657 5.321727 4.671011 2.489824 0.000000 11 H 2.153599 4.671006 5.321730 4.308467 2.476286 12 H 1.088360 2.795189 4.574245 4.992823 4.308466 13 S 3.800012 2.051275 2.051346 4.314710 5.607062 14 O 3.931426 2.974935 2.974906 4.426730 5.349997 15 O 5.082537 2.878689 2.878800 5.477028 6.996902 16 H 4.230224 2.713864 1.095579 3.602578 5.491625 17 H 4.561208 3.688518 1.088887 2.560628 4.805015 18 H 3.358996 1.095584 2.713857 4.969914 5.997614 19 H 2.735727 1.088889 3.688529 5.492815 5.899152 11 12 13 14 15 11 H 0.000000 12 H 2.489824 0.000000 13 S 5.607043 4.314655 0.000000 14 O 5.350027 4.426792 1.445528 0.000000 15 O 6.996863 5.476923 1.441682 2.497950 0.000000 16 H 5.997617 4.969909 2.523358 3.753657 2.895785 17 H 5.899158 5.492809 2.710187 3.360986 3.375581 18 H 5.491615 3.602563 2.523310 3.753683 2.895692 19 H 4.805003 2.560610 2.710123 3.361074 3.375442 16 17 18 19 16 H 0.000000 17 H 1.767540 0.000000 18 H 2.347671 3.771973 0.000000 19 H 3.771982 4.729633 1.767537 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1799437 0.7205066 0.6694793 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9046174356 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= 0.000112 0.000000 0.000326 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.403537493394E-01 A.U. after 15 cycles NFock= 14 Conv=0.92D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.85D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.57D-04 Max=1.32D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.86D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=8.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.53D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.55D-07 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.88D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=4.09D-08 Max=4.05D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.84D-09 Max=7.22D-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 -0.000352721 0.000075565 0.008738799 2 6 -0.000352331 -0.000076084 0.008738624 3 6 0.002336012 0.000034043 -0.004498242 4 6 -0.001767870 -0.002819064 -0.001683043 5 6 -0.001768232 0.002819097 -0.001682923 6 6 0.002335244 -0.000034446 -0.004497882 7 6 0.026907821 0.020948467 0.029057505 8 6 0.026912568 -0.020951775 0.029058907 9 1 0.000020212 -0.000011265 -0.000133444 10 1 0.000153108 0.000129644 0.000004901 11 1 0.000153079 -0.000129594 0.000004949 12 1 0.000020136 0.000011233 -0.000133396 13 16 -0.045289406 0.000008573 -0.053197475 14 8 -0.000577819 -0.000004611 -0.018033468 15 8 -0.010636055 0.000000753 0.001636879 16 1 -0.001350797 0.001510123 0.000239921 17 1 0.002304076 -0.001751929 0.003069703 18 1 -0.001350498 -0.001510336 0.000240256 19 1 0.002303471 0.001751606 0.003069430 ------------------------------------------------------------------- Cartesian Forces: Max 0.053197475 RMS 0.012986873 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= -0.0001177841 Current lowest Hessian eigenvalue = 0.0003978879 Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002924 at pt 67 Maximum DWI gradient std dev = 0.001998094 at pt 47 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 = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 2.68614 # 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 -0.725377 -0.708903 -0.628957 2 6 0 -0.725402 0.708891 -0.628982 3 6 0 -1.828046 1.408233 -0.102844 4 6 0 -2.906210 0.703573 0.422529 5 6 0 -2.906185 -0.703638 0.422547 6 6 0 -1.827994 -1.408272 -0.102803 7 6 0 0.597900 -1.303673 -0.862472 8 6 0 0.597850 1.303692 -0.862533 9 1 0 -1.820101 2.496391 -0.087057 10 1 0 -3.753359 1.238778 0.849401 11 1 0 -3.753317 -1.238862 0.849430 12 1 0 -1.820009 -2.496430 -0.086986 13 16 0 1.674711 0.000004 0.247706 14 8 0 1.385032 0.000117 1.665135 15 8 0 3.050132 -0.000046 -0.187210 16 1 0 1.007392 1.181836 -1.872973 17 1 0 0.694999 2.355529 -0.594517 18 1 0 1.007434 -1.181837 -1.872924 19 1 0 0.695066 -2.355508 -0.594446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417794 0.000000 3 C 2.444369 1.407737 0.000000 4 C 2.802988 2.421079 1.391042 0.000000 5 C 2.421077 2.802993 2.428667 1.407212 0.000000 6 C 1.407735 2.444372 2.816505 2.428665 1.391042 7 C 1.469471 2.419929 3.717080 4.237812 3.780203 8 C 2.419923 1.469467 2.544215 3.780207 4.237815 9 H 3.430158 2.164996 1.088302 2.157198 3.417523 10 H 3.892002 3.411000 2.154604 1.089186 2.161686 11 H 3.410998 3.892006 3.408901 2.161687 1.089186 12 H 2.164995 3.430161 3.904703 3.417522 2.157198 13 S 2.651700 2.651725 3.791477 4.637931 4.637919 14 O 3.196780 3.196759 3.928411 4.522574 4.522593 15 O 3.866793 3.866835 5.078089 6.028671 6.028645 16 H 2.850431 2.184895 3.350272 4.562274 4.913300 17 H 3.377780 2.174889 2.739501 4.090482 4.833368 18 H 2.184892 2.850432 4.228663 4.913296 4.562267 19 H 2.174892 3.377789 4.557797 4.833363 4.090472 6 7 8 9 10 6 C 0.000000 7 C 2.544210 0.000000 8 C 3.717077 2.607365 0.000000 9 H 3.904703 4.570392 2.805420 0.000000 10 H 3.408900 5.322408 4.676319 2.489183 0.000000 11 H 2.154604 4.676313 5.322411 4.308880 2.477640 12 H 1.088301 2.805412 4.570388 4.992821 4.308879 13 S 3.791443 2.022768 2.022834 4.307867 5.600048 14 O 3.928449 2.950974 2.950944 4.424301 5.348156 15 O 5.078026 2.858122 2.858230 5.473700 6.992621 16 H 4.228661 2.714138 1.097070 3.593365 5.484462 17 H 4.557793 3.670284 1.089785 2.569647 4.808318 18 H 3.350261 1.097075 2.714130 4.971281 5.994629 19 H 2.739489 1.089787 3.670295 5.488573 5.898480 11 12 13 14 15 11 H 0.000000 12 H 2.489183 0.000000 13 S 5.600031 4.307815 0.000000 14 O 5.348185 4.424361 1.446727 0.000000 15 O 6.992583 5.473596 1.442545 2.490731 0.000000 16 H 5.994632 4.971276 2.517800 3.749304 2.900245 17 H 5.898486 5.488566 2.686572 3.336186 3.355784 18 H 5.484452 3.593350 2.517752 3.749328 2.900151 19 H 4.808304 2.569626 2.686515 3.336275 3.355649 16 17 18 19 16 H 0.000000 17 H 1.763404 0.000000 18 H 2.363672 3.774241 0.000000 19 H 3.774252 4.711037 1.763401 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1976384 0.7226172 0.6708209 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2570225625 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= 0.000142 0.000000 0.000374 Rot= 1.000000 0.000000 0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.461167034837E-01 A.U. after 16 cycles NFock= 15 Conv=0.81D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.73D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.20D-04 Max=1.17D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.67D-05 Max=7.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.15D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.62D-07 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=1.74D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.79D-08 Max=3.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.02D-09 Max=7.27D-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 0.000692288 -0.000220302 0.009004211 2 6 0.000692832 0.000219737 0.009004099 3 6 0.002067124 0.000263907 -0.004209492 4 6 -0.001578451 -0.002372542 -0.002003204 5 6 -0.001578822 0.002372609 -0.002003048 6 6 0.002066289 -0.000264337 -0.004209102 7 6 0.025035887 0.019590058 0.028312618 8 6 0.025040900 -0.019593671 0.028314388 9 1 -0.000000142 0.000010999 -0.000156414 10 1 0.000134933 0.000120430 -0.000030414 11 1 0.000134896 -0.000120378 -0.000030361 12 1 -0.000000225 -0.000011031 -0.000156362 13 16 -0.043119641 0.000008591 -0.051555880 14 8 -0.001254306 -0.000004463 -0.018451663 15 8 -0.010732139 0.000000942 0.000927425 16 1 -0.001054291 0.001451136 0.000525664 17 1 0.002253758 -0.001669716 0.003095932 18 1 -0.001054071 -0.001451372 0.000525909 19 1 0.002253181 0.001669401 0.003095694 ------------------------------------------------------------------- Cartesian Forces: Max 0.051555880 RMS 0.012477219 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 = 0.000002662 at pt 67 Maximum DWI gradient std dev = 0.001788734 at pt 71 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 = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 2.93034 # 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 -0.724841 -0.709046 -0.624590 2 6 0 -0.724865 0.709033 -0.624615 3 6 0 -1.827108 1.408406 -0.104784 4 6 0 -2.906917 0.702536 0.421494 5 6 0 -2.906893 -0.702601 0.421512 6 6 0 -1.827057 -1.408446 -0.104743 7 6 0 0.609388 -1.294713 -0.849141 8 6 0 0.609341 1.294731 -0.849200 9 1 0 -1.820153 2.496508 -0.088023 10 1 0 -3.752651 1.239426 0.849106 11 1 0 -3.752609 -1.239510 0.849135 12 1 0 -1.820062 -2.496547 -0.087953 13 16 0 1.667206 0.000006 0.238649 14 8 0 1.384454 0.000116 1.658479 15 8 0 3.046293 -0.000046 -0.187021 16 1 0 1.002318 1.189938 -1.869704 17 1 0 0.707566 2.346341 -0.576868 18 1 0 1.002360 -1.189940 -1.869654 19 1 0 0.707630 -2.346321 -0.576798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418079 0.000000 3 C 2.443112 1.405093 0.000000 4 C 2.801484 2.419863 1.393273 0.000000 5 C 2.419860 2.801488 2.428842 1.405136 0.000000 6 C 1.405091 2.443115 2.816852 2.428841 1.393273 7 C 1.474312 2.417777 3.714490 4.238858 3.785418 8 C 2.417770 1.474309 2.550169 3.785423 4.238861 9 H 3.429751 2.163944 1.088253 2.158471 3.416859 10 H 3.890496 3.408908 2.155499 1.089206 2.160928 11 H 3.408906 3.890500 3.410129 2.160929 1.089206 12 H 2.163943 3.429753 3.904996 3.416858 2.158471 13 S 2.640043 2.640066 3.783090 4.631370 4.631359 14 O 3.188172 3.188152 3.925113 4.520995 4.521013 15 O 3.862072 3.862113 5.073513 6.025332 6.025307 16 H 2.852985 2.182814 3.341904 4.557331 4.910530 17 H 3.374827 2.175986 2.743566 4.094302 4.832921 18 H 2.182811 2.852986 4.227536 4.910526 4.557324 19 H 2.175989 3.374837 4.554742 4.832915 4.094291 6 7 8 9 10 6 C 0.000000 7 C 2.550162 0.000000 8 C 3.714487 2.589444 0.000000 9 H 3.904996 4.566764 2.815333 0.000000 10 H 3.410127 5.322903 4.681269 2.488576 0.000000 11 H 2.155499 4.681262 5.322906 4.309348 2.478936 12 H 1.088253 2.815323 4.566758 4.993055 4.309347 13 S 3.783058 1.994633 1.994695 4.301269 5.593181 14 O 3.925150 2.926682 2.926651 4.421737 5.346104 15 O 5.073450 2.837793 2.837898 5.470364 6.988239 16 H 4.227534 2.714670 1.098563 3.584390 5.477600 17 H 4.554738 3.652539 1.090732 2.578931 4.811673 18 H 3.341894 1.098568 2.714660 4.972996 5.991962 19 H 2.743553 1.090734 3.652550 5.484668 5.897872 11 12 13 14 15 11 H 0.000000 12 H 2.488576 0.000000 13 S 5.593165 4.301219 0.000000 14 O 5.346132 4.421796 1.447711 0.000000 15 O 6.988202 5.470260 1.443286 2.483461 0.000000 16 H 5.991964 4.972991 2.510611 3.742964 2.902640 17 H 5.897879 5.484661 2.662943 3.310548 3.335739 18 H 5.477591 3.584375 2.510564 3.742987 2.902545 19 H 4.811658 2.578908 2.662892 3.310638 3.335608 16 17 18 19 16 H 0.000000 17 H 1.759423 0.000000 18 H 2.379878 3.776702 0.000000 19 H 3.776715 4.692662 1.759420 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2156151 0.7248139 0.6721557 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6207747808 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= 0.000170 0.000000 0.000419 Rot= 1.000000 0.000000 0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.515998387874E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.63D-03 Max=4.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.89D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.45D-04 Max=2.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.95D-05 Max=6.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.34D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.82D-06 Max=3.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.81D-07 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.60D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.50D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.37D-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 0.001599111 -0.000400577 0.009192507 2 6 0.001599801 0.000399956 0.009192492 3 6 0.001825526 0.000460038 -0.003867072 4 6 -0.001367614 -0.001938924 -0.002319357 5 6 -0.001368027 0.001939012 -0.002319150 6 6 0.001824605 -0.000460461 -0.003866645 7 6 0.022785612 0.017696506 0.027070574 8 6 0.022790763 -0.017700344 0.027072662 9 1 -0.000017067 0.000030193 -0.000182102 10 1 0.000112891 0.000107679 -0.000073251 11 1 0.000112855 -0.000107616 -0.000073199 12 1 -0.000017155 -0.000030238 -0.000182046 13 16 -0.040095843 0.000008469 -0.048932792 14 8 -0.001961533 -0.000004263 -0.018501215 15 8 -0.010578875 0.000001133 0.000115214 16 1 -0.000772288 0.001400859 0.000754645 17 1 0.002149967 -0.001547639 0.003082062 18 1 -0.000772154 -0.001401120 0.000754799 19 1 0.002149426 0.001547338 0.003081875 ------------------------------------------------------------------- Cartesian Forces: Max 0.048932792 RMS 0.011745731 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 = 0.000002477 at pt 29 Maximum DWI gradient std dev = 0.001653256 at pt 71 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 = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 3.17454 # 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 -0.723836 -0.709271 -0.619834 2 6 0 -0.723860 0.709257 -0.619859 3 6 0 -1.826220 1.408683 -0.106675 4 6 0 -2.907565 0.701640 0.420224 5 6 0 -2.907541 -0.701705 0.420242 6 6 0 -1.826169 -1.408723 -0.106634 7 6 0 0.620461 -1.286208 -0.835613 8 6 0 0.620416 1.286223 -0.835671 9 1 0 -1.820302 2.496739 -0.089222 10 1 0 -3.752038 1.240035 0.848504 11 1 0 -3.751996 -1.240118 0.848534 12 1 0 -1.820211 -2.496779 -0.089151 13 16 0 1.659823 0.000008 0.229535 14 8 0 1.383560 0.000114 1.651400 15 8 0 3.042286 -0.000045 -0.187148 16 1 0 0.998498 1.198368 -1.864947 17 1 0 0.720241 2.337356 -0.558160 18 1 0 0.998541 -1.198372 -1.864896 19 1 0 0.720302 -2.337339 -0.558091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418528 0.000000 3 C 2.442194 1.402766 0.000000 4 C 2.800189 2.418759 1.395292 0.000000 5 C 2.418756 2.800194 2.429122 1.403345 0.000000 6 C 1.402764 2.442197 2.817406 2.429121 1.395291 7 C 1.478699 2.415705 3.712147 4.239767 3.790199 8 C 2.415697 1.478696 2.555867 3.790206 4.239771 9 H 3.429619 2.163066 1.088212 2.159643 3.416385 10 H 3.889192 3.407004 2.156289 1.089232 2.160309 11 H 3.407001 3.889196 3.411332 2.160310 1.089232 12 H 2.163065 3.429622 3.905506 3.416384 2.159643 13 S 2.627991 2.628013 3.774904 4.624898 4.624887 14 O 3.178498 3.178477 3.921425 4.519035 4.519053 15 O 3.856669 3.856709 5.068860 6.021793 6.021768 16 H 2.855840 2.180823 3.333884 4.552589 4.908106 17 H 3.372105 2.177140 2.747859 4.098020 4.832593 18 H 2.180821 2.855842 4.226979 4.908103 4.552582 19 H 2.177143 3.372116 4.552057 4.832588 4.098008 6 7 8 9 10 6 C 0.000000 7 C 2.555860 0.000000 8 C 3.712143 2.572431 0.000000 9 H 3.905506 4.563454 2.824826 0.000000 10 H 3.411331 5.323241 4.685822 2.488019 0.000000 11 H 2.156289 4.685814 5.323245 4.309864 2.480152 12 H 1.088212 2.824813 4.563448 4.993518 4.309863 13 S 3.774874 1.967019 1.967075 4.294944 5.586504 14 O 3.921462 2.902099 2.902066 4.419008 5.343819 15 O 5.068798 2.817793 2.817893 5.467018 6.983782 16 H 4.226977 2.715798 1.100033 3.575556 5.471027 17 H 4.552053 3.635540 1.091722 2.588370 4.814986 18 H 3.333874 1.100038 2.715786 4.975213 5.989688 19 H 2.747845 1.091725 3.635550 5.481133 5.897281 11 12 13 14 15 11 H 0.000000 12 H 2.488019 0.000000 13 S 5.586489 4.294897 0.000000 14 O 5.343847 4.419066 1.448455 0.000000 15 O 6.983744 5.466915 1.443894 2.476214 0.000000 16 H 5.989690 4.975207 2.502054 3.734807 2.903149 17 H 5.897288 5.481124 2.639408 3.284029 3.315568 18 H 5.471018 3.575541 2.502010 3.734829 2.903054 19 H 4.814970 2.588345 2.639364 3.284121 3.315441 16 17 18 19 16 H 0.000000 17 H 1.755681 0.000000 18 H 2.396740 3.779733 0.000000 19 H 3.779747 4.674695 1.755677 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2338139 0.7271016 0.6734765 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9945753956 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= 0.000194 0.000000 0.000463 Rot= 1.000000 0.000000 0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.567157999791E-01 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.54D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.62D-04 Max=9.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.34D-05 Max=6.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.21D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.55D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.12D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.47D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=3.23D-08 Max=2.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.93D-09 Max=7.95D-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 0.002346733 -0.000493173 0.009296979 2 6 0.002347579 0.000492482 0.009297059 3 6 0.001617708 0.000615553 -0.003482781 4 6 -0.001148606 -0.001536428 -0.002623455 5 6 -0.001149047 0.001536558 -0.002623204 6 6 0.001616691 -0.000615998 -0.003482339 7 6 0.020222542 0.015321143 0.025366473 8 6 0.020227718 -0.015325105 0.025368788 9 1 -0.000030317 0.000045741 -0.000209156 10 1 0.000087276 0.000092176 -0.000123249 11 1 0.000087230 -0.000092110 -0.000123189 12 1 -0.000030415 -0.000045783 -0.000209098 13 16 -0.036292174 0.000008226 -0.045406642 14 8 -0.002677036 -0.000004027 -0.018163316 15 8 -0.010172180 0.000001315 -0.000783561 16 1 -0.000521405 0.001366447 0.000921556 17 1 0.001994777 -0.001389640 0.003028818 18 1 -0.000521356 -0.001366740 0.000921638 19 1 0.001994281 0.001389363 0.003028678 ------------------------------------------------------------------- Cartesian Forces: Max 0.045406642 RMS 0.010814892 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 = 0.000002321 at pt 29 Maximum DWI gradient std dev = 0.001591947 at pt 71 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 = 0.24419 NET REACTION COORDINATE UP TO THIS POINT = 3.41872 # 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 -0.722359 -0.709551 -0.614595 2 6 0 -0.722383 0.709537 -0.614620 3 6 0 -1.825355 1.409062 -0.108519 4 6 0 -2.908151 0.700875 0.418667 5 6 0 -2.908127 -0.700939 0.418686 6 6 0 -1.825305 -1.409102 -0.108477 7 6 0 0.631069 -1.278349 -0.821882 8 6 0 0.631027 1.278362 -0.821939 9 1 0 -1.820541 2.497084 -0.090715 10 1 0 -3.751549 1.240590 0.847486 11 1 0 -3.751508 -1.240672 0.847517 12 1 0 -1.820451 -2.497124 -0.090644 13 16 0 1.652618 0.000009 0.220389 14 8 0 1.382280 0.000113 1.643876 15 8 0 3.038125 -0.000044 -0.187683 16 1 0 0.995840 1.207440 -1.858801 17 1 0 0.732911 2.328693 -0.538165 18 1 0 0.995883 -1.207447 -1.858750 19 1 0 0.732969 -2.328678 -0.538097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419089 0.000000 3 C 2.441564 1.400722 0.000000 4 C 2.799039 2.417714 1.397104 0.000000 5 C 2.417711 2.799044 2.429495 1.401814 0.000000 6 C 1.400720 2.441568 2.818164 2.429493 1.397104 7 C 1.482655 2.413810 3.710133 4.240562 3.794511 8 C 2.413803 1.482653 2.561223 3.794519 4.240565 9 H 3.429718 2.162348 1.088179 2.160726 3.416093 10 H 3.888023 3.405234 2.156977 1.089265 2.159807 11 H 3.405232 3.888028 3.412500 2.159807 1.089265 12 H 2.162347 3.429720 3.906230 3.416092 2.160726 13 S 2.615566 2.615587 3.766949 4.618564 4.618554 14 O 3.167621 3.167600 3.917263 4.516636 4.516654 15 O 3.850571 3.850610 5.064118 6.018068 6.018044 16 H 2.859215 2.179033 3.326151 4.548034 4.906100 17 H 3.369656 2.178392 2.752280 4.101543 4.832328 18 H 2.179031 2.859217 4.227151 4.906098 4.548028 19 H 2.178394 3.369667 4.549754 4.832322 4.101530 6 7 8 9 10 6 C 0.000000 7 C 2.561214 0.000000 8 C 3.710129 2.556711 0.000000 9 H 3.906230 4.560580 2.833753 0.000000 10 H 3.412499 5.323456 4.689923 2.487528 0.000000 11 H 2.156977 4.689913 5.323460 4.310422 2.481262 12 H 1.088179 2.833738 4.560573 4.994208 4.310421 13 S 3.766921 1.940126 1.940175 4.288939 5.580082 14 O 3.917299 2.877281 2.877247 4.416077 5.341275 15 O 5.064057 2.798248 2.798343 5.463670 6.979285 16 H 4.227149 2.717979 1.101455 3.566694 5.464686 17 H 4.549749 3.619616 1.092750 2.597822 4.818131 18 H 3.326142 1.101459 2.717966 4.978126 5.987880 19 H 2.752264 1.092752 3.619626 5.478005 5.896644 11 12 13 14 15 11 H 0.000000 12 H 2.487528 0.000000 13 S 5.580068 4.288895 0.000000 14 O 5.341303 4.416134 1.448931 0.000000 15 O 6.979249 5.463569 1.444352 2.469096 0.000000 16 H 5.987881 4.978119 2.492444 3.725014 2.901996 17 H 5.896651 5.477996 2.616110 3.256574 3.295432 18 H 5.464677 3.566679 2.492402 3.725036 2.901902 19 H 4.818113 2.597795 2.616073 3.256667 3.295310 16 17 18 19 16 H 0.000000 17 H 1.752261 0.000000 18 H 2.414886 3.783832 0.000000 19 H 3.783846 4.657371 1.752258 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2521447 0.7294857 0.6747726 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3764990980 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= 0.000213 0.000000 0.000507 Rot= 1.000000 0.000000 0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.613882189774E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.46D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.37D-04 Max=8.82D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.85D-05 Max=5.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.10D-05 Max=1.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.31D-06 Max=3.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.53D-07 Max=9.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=1.35D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.00D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.50D-09 Max=7.95D-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 0.002922470 -0.000523818 0.009304762 2 6 0.002923463 0.000523046 0.009304939 3 6 0.001444381 0.000726383 -0.003064604 4 6 -0.000935297 -0.001177116 -0.002906991 5 6 -0.000935774 0.001177294 -0.002906687 6 6 0.001443260 -0.000726844 -0.003064166 7 6 0.017410271 0.012534636 0.023241285 8 6 0.017415318 -0.012538583 0.023243703 9 1 -0.000039991 0.000057217 -0.000235789 10 1 0.000058082 0.000074748 -0.000179889 11 1 0.000058027 -0.000074676 -0.000179822 12 1 -0.000040100 -0.000057259 -0.000235729 13 16 -0.031792975 0.000007812 -0.041072663 14 8 -0.003374003 -0.000003756 -0.017420775 15 8 -0.009509569 0.000001487 -0.001749433 16 1 -0.000314341 0.001351572 0.001025232 17 1 0.001790794 -0.001200714 0.002935727 18 1 -0.000314369 -0.001351894 0.001025258 19 1 0.001790351 0.001200467 0.002935640 ------------------------------------------------------------------- Cartesian Forces: Max 0.041072663 RMS 0.009711813 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 = 0.000002163 at pt 29 Maximum DWI gradient std dev = 0.001613541 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 = 0.24417 NET REACTION COORDINATE UP TO THIS POINT = 3.66289 # 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 -0.720393 -0.709872 -0.608751 2 6 0 -0.720416 0.709858 -0.608775 3 6 0 -1.824487 1.409542 -0.110312 4 6 0 -2.908680 0.700228 0.416751 5 6 0 -2.908656 -0.700293 0.416770 6 6 0 -1.824438 -1.409583 -0.110270 7 6 0 0.641128 -1.271398 -0.807945 8 6 0 0.641089 1.271408 -0.808001 9 1 0 -1.820869 2.497542 -0.092581 10 1 0 -3.751235 1.241076 0.845895 11 1 0 -3.751194 -1.241159 0.845926 12 1 0 -1.820780 -2.497582 -0.092510 13 16 0 1.645676 0.000011 0.211242 14 8 0 1.380525 0.000111 1.635890 15 8 0 3.033834 -0.000044 -0.188752 16 1 0 0.994209 1.217583 -1.851343 17 1 0 0.745411 2.320513 -0.516596 18 1 0 0.994251 -1.217592 -1.851291 19 1 0 0.745466 -2.320499 -0.516528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419731 0.000000 3 C 2.441185 1.398927 0.000000 4 C 2.797970 2.416671 1.398712 0.000000 5 C 2.416668 2.797975 2.429947 1.400521 0.000000 6 C 1.398926 2.441189 2.819125 2.429945 1.398712 7 C 1.486179 2.412228 3.708556 4.241264 3.798297 8 C 2.412220 1.486178 2.566109 3.798305 4.241269 9 H 3.430012 2.161774 1.088150 2.161733 3.415972 10 H 3.886927 3.403546 2.157562 1.089303 2.159398 11 H 3.403543 3.886932 3.413621 2.159399 1.089303 12 H 2.161773 3.430015 3.907167 3.415971 2.161733 13 S 2.602807 2.602825 3.759283 4.612449 4.612440 14 O 3.155367 3.155347 3.912521 4.513728 4.513745 15 O 3.843757 3.843796 5.059285 6.014190 6.014166 16 H 2.863385 2.177543 3.318596 4.543616 4.904583 17 H 3.367538 2.179760 2.756685 4.104734 4.832044 18 H 2.177542 2.863388 4.228253 4.904581 4.543609 19 H 2.179763 3.367549 4.547844 4.832037 4.104720 6 7 8 9 10 6 C 0.000000 7 C 2.566098 0.000000 8 C 3.708553 2.542806 0.000000 9 H 3.907167 4.558298 2.841912 0.000000 10 H 3.413619 5.323586 4.693486 2.487119 0.000000 11 H 2.157561 4.693474 5.323591 4.311013 2.482235 12 H 1.088150 2.841895 4.558291 4.995124 4.311012 13 S 3.759257 1.914246 1.914289 4.283328 5.574018 14 O 3.912557 2.852327 2.852291 4.412901 5.338450 15 O 5.059225 2.779349 2.779440 5.460340 6.974814 16 H 4.228250 2.721831 1.102793 3.557555 5.458469 17 H 4.547839 3.605216 1.093810 2.607090 4.820933 18 H 3.318587 1.102797 2.721819 4.981985 5.986610 19 H 2.756668 1.093812 3.605225 5.475338 5.895875 11 12 13 14 15 11 H 0.000000 12 H 2.487119 0.000000 13 S 5.574005 4.283287 0.000000 14 O 5.338477 4.412957 1.449112 0.000000 15 O 6.974778 5.460241 1.444638 2.462265 0.000000 16 H 5.986611 4.981978 2.482166 3.713794 2.899464 17 H 5.895883 5.475329 2.593252 3.228131 3.275568 18 H 5.458460 3.557539 2.482127 3.713817 2.899371 19 H 4.820914 2.607061 2.593221 3.228225 3.275451 16 17 18 19 16 H 0.000000 17 H 1.749258 0.000000 18 H 2.435174 3.789659 0.000000 19 H 3.789674 4.641013 1.749254 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2704640 0.7319707 0.6760263 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7634250412 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= 0.000225 0.000000 0.000550 Rot= 1.000000 0.000000 0.000049 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.655552758645E-01 A.U. after 14 cycles NFock= 13 Conv=0.56D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.39D-03 Max=3.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.16D-04 Max=8.23D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.60D-05 Max=4.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.00D-05 Max=1.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.11D-06 Max=3.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.04D-07 Max=8.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.25D-07 Max=1.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.79D-08 Max=2.75D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.08D-09 Max=7.80D-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 0.003317332 -0.000513646 0.009197171 2 6 0.003318433 0.000512796 0.009197444 3 6 0.001301272 0.000790056 -0.002618261 4 6 -0.000743102 -0.000868379 -0.003160369 5 6 -0.000743625 0.000868608 -0.003160014 6 6 0.001300036 -0.000790528 -0.002617831 7 6 0.014425044 0.009440645 0.020753599 8 6 0.014429777 -0.009444408 0.020755949 9 1 -0.000046354 0.000064272 -0.000259572 10 1 0.000025073 0.000056292 -0.000242305 11 1 0.000025012 -0.000056212 -0.000242231 12 1 -0.000046477 -0.000064317 -0.000259512 13 16 -0.026714767 0.000007178 -0.036063264 14 8 -0.004017614 -0.000003456 -0.016262412 15 8 -0.008593007 0.000001648 -0.002756623 16 1 -0.000160204 0.001355810 0.001067878 17 1 0.001541926 -0.000988060 0.002801259 18 1 -0.000160294 -0.001356152 0.001067867 19 1 0.001541540 0.000987855 0.002801226 ------------------------------------------------------------------- Cartesian Forces: Max 0.036063264 RMS 0.008474691 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 = 0.000001970 at pt 33 Maximum DWI gradient std dev = 0.001733496 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 = 0.24413 NET REACTION COORDINATE UP TO THIS POINT = 3.90703 # 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 -0.717907 -0.710225 -0.602152 2 6 0 -0.717929 0.710210 -0.602177 3 6 0 -1.823585 1.410125 -0.112042 4 6 0 -2.909162 0.699688 0.414376 5 6 0 -2.909139 -0.699753 0.414395 6 6 0 -1.823536 -1.410166 -0.112000 7 6 0 0.650502 -1.265709 -0.793820 8 6 0 0.650466 1.265717 -0.793874 9 1 0 -1.821289 2.498112 -0.094911 10 1 0 -3.751178 1.241476 0.843502 11 1 0 -3.751137 -1.241557 0.843534 12 1 0 -1.821202 -2.498152 -0.094839 13 16 0 1.639132 0.000013 0.202154 14 8 0 1.378179 0.000109 1.627442 15 8 0 3.029462 -0.000043 -0.190537 16 1 0 0.993407 1.229365 -1.842633 17 1 0 0.757471 2.313042 -0.493115 18 1 0 0.993448 -1.229377 -1.842581 19 1 0 0.757522 -2.313030 -0.493048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420436 0.000000 3 C 2.441028 1.397350 0.000000 4 C 2.796924 2.415573 1.400112 0.000000 5 C 2.415570 2.796930 2.430463 1.399441 0.000000 6 C 1.397348 2.441032 2.820291 2.430461 1.400112 7 C 1.489242 2.411138 3.707561 4.241902 3.801465 8 C 2.411131 1.489242 2.570345 3.801475 4.241907 9 H 3.430477 2.161322 1.088124 2.162676 3.416014 10 H 3.885844 3.401886 2.158037 1.089345 2.159058 11 H 3.401883 3.885850 3.414675 2.159059 1.089345 12 H 2.161321 3.430480 3.908316 3.416013 2.162676 13 S 2.589784 2.589800 3.752005 4.606687 4.606679 14 O 3.141535 3.141515 3.907076 4.510237 4.510254 15 O 3.836217 3.836254 5.054384 6.010225 6.010201 16 H 2.868693 2.176447 3.311051 4.539239 4.903625 17 H 3.365825 2.181231 2.760856 4.107390 4.831619 18 H 2.176446 2.868696 4.230533 4.903623 4.539233 19 H 2.181233 3.365836 4.546335 4.831611 4.107374 6 7 8 9 10 6 C 0.000000 7 C 2.570333 0.000000 8 C 3.707558 2.531426 0.000000 9 H 3.908316 4.556816 2.849021 0.000000 10 H 3.414673 5.323681 4.696388 2.486810 0.000000 11 H 2.158036 4.696375 5.323687 4.311626 2.483033 12 H 1.088124 2.849001 4.556808 4.996264 4.311625 13 S 3.751982 1.889816 1.889851 4.278231 5.568482 14 O 3.907111 2.827423 2.827384 4.409435 5.335340 15 O 5.054325 2.761397 2.761482 5.457079 6.970486 16 H 4.230530 2.728184 1.104004 3.547783 5.452206 17 H 4.546331 3.592955 1.094895 2.615879 4.823143 18 H 3.311042 1.104007 2.728171 4.987111 5.985953 19 H 2.760838 1.094897 3.592964 5.473196 5.894850 11 12 13 14 15 11 H 0.000000 12 H 2.486810 0.000000 13 S 5.568471 4.278194 0.000000 14 O 5.335366 4.409490 1.448980 0.000000 15 O 6.970451 5.456981 1.444723 2.455969 0.000000 16 H 5.985954 4.987102 2.471724 3.701424 2.895926 17 H 5.894858 5.473186 2.571153 3.198703 3.256357 18 H 5.452197 3.547766 2.471689 3.701448 2.895836 19 H 4.823123 2.615848 2.571130 3.198797 3.256245 16 17 18 19 16 H 0.000000 17 H 1.746774 0.000000 18 H 2.458742 3.798089 0.000000 19 H 3.798103 4.626072 1.746770 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2885345 0.7345550 0.6772090 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1499910169 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= 0.000226 0.000000 0.000592 Rot= 1.000000 0.000000 0.000060 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.691765893563E-01 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.32D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.97D-04 Max=7.73D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.43D-05 Max=3.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.24D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.95D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.64D-07 Max=7.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.16D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.62D-08 Max=2.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.68D-09 Max=7.53D-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 0.003523471 -0.000478394 0.008950551 2 6 0.003524631 0.000477473 0.008950892 3 6 0.001179597 0.000805065 -0.002149397 4 6 -0.000590445 -0.000614058 -0.003372172 5 6 -0.000591023 0.000614341 -0.003371775 6 6 0.001178253 -0.000805535 -0.002148992 7 6 0.011373505 0.006199319 0.017996485 8 6 0.011377715 -0.006202705 0.017998574 9 1 -0.000049697 0.000066608 -0.000277189 10 1 -0.000011987 0.000037821 -0.000308889 11 1 -0.000012054 -0.000037731 -0.000308808 12 1 -0.000049835 -0.000066656 -0.000277132 13 16 -0.021238036 0.000006295 -0.030576586 14 8 -0.004559555 -0.000003135 -0.014695014 15 8 -0.007436788 0.000001795 -0.003767666 16 1 -0.000064078 0.001373551 0.001055154 17 1 0.001255430 -0.000762560 0.002623407 18 1 -0.000064211 -0.001373896 0.001055128 19 1 0.001255107 0.000762404 0.002623430 ------------------------------------------------------------------- Cartesian Forces: Max 0.030576586 RMS 0.007161342 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 = 0.000001717 at pt 33 Maximum DWI gradient std dev = 0.001971083 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 = 0.24407 NET REACTION COORDINATE UP TO THIS POINT = 4.15109 # 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 -0.714874 -0.710604 -0.594641 2 6 0 -0.714895 0.710589 -0.594666 3 6 0 -1.822621 1.410806 -0.113675 4 6 0 -2.909628 0.699245 0.411411 5 6 0 -2.909605 -0.699310 0.411430 6 6 0 -1.822574 -1.410847 -0.113632 7 6 0 0.658974 -1.261749 -0.779570 8 6 0 0.658942 1.261755 -0.779622 9 1 0 -1.821807 2.498790 -0.097791 10 1 0 -3.751511 1.241765 0.839984 11 1 0 -3.751471 -1.241845 0.840017 12 1 0 -1.821721 -2.498830 -0.097718 13 16 0 1.633197 0.000015 0.193228 14 8 0 1.375109 0.000107 1.618596 15 8 0 3.025112 -0.000042 -0.193284 16 1 0 0.993141 1.243489 -1.832743 17 1 0 0.768650 2.306592 -0.467409 18 1 0 0.993181 -1.243505 -1.832691 19 1 0 0.768698 -2.306582 -0.467341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421193 0.000000 3 C 2.441068 1.395963 0.000000 4 C 2.795847 2.414368 1.401291 0.000000 5 C 2.414364 2.795853 2.431020 1.398555 0.000000 6 C 1.395962 2.441073 2.821653 2.431018 1.401290 7 C 1.491783 2.410772 3.707328 4.242506 3.803890 8 C 2.410765 1.491784 2.573685 3.803901 4.242512 9 H 3.431089 2.160973 1.088100 2.163562 3.416204 10 H 3.884721 3.400207 2.158392 1.089390 2.158757 11 H 3.400204 3.884727 3.415633 2.158758 1.089389 12 H 2.160971 3.431092 3.909669 3.416203 2.163562 13 S 2.576655 2.576670 3.745290 4.601498 4.601491 14 O 3.125949 3.125928 3.900809 4.506113 4.506130 15 O 3.827986 3.828022 5.049489 6.006312 6.006290 16 H 2.875533 2.175823 3.303287 4.534758 4.903285 17 H 3.364596 2.182733 2.764461 4.109211 4.830876 18 H 2.175822 2.875537 4.234280 4.903283 4.534752 19 H 2.182735 3.364606 4.545216 4.830868 4.109194 6 7 8 9 10 6 C 0.000000 7 C 2.573671 0.000000 8 C 3.707326 2.523504 0.000000 9 H 3.909669 4.556397 2.854692 0.000000 10 H 3.415631 5.323806 4.698470 2.486622 0.000000 11 H 2.158391 4.698455 5.323813 4.312242 2.483610 12 H 1.088100 2.854670 4.556389 4.997620 4.312241 13 S 3.745270 1.867484 1.867512 4.273830 5.563750 14 O 3.900844 2.802915 2.802874 4.405641 5.331996 15 O 5.049433 2.744858 2.744938 5.453980 6.966515 16 H 4.234276 2.738076 1.105027 3.536916 5.445658 17 H 4.545212 3.583648 1.095992 2.623742 4.824415 18 H 3.303278 1.105030 2.738064 4.993877 5.985972 19 H 2.764442 1.095993 3.583656 5.471643 5.893399 11 12 13 14 15 11 H 0.000000 12 H 2.486623 0.000000 13 S 5.563740 4.273796 0.000000 14 O 5.332021 4.405695 1.448545 0.000000 15 O 6.966481 5.453885 1.444582 2.450595 0.000000 16 H 5.985973 4.993868 2.461800 3.688311 2.891902 17 H 5.893408 5.471634 2.550330 3.168451 3.238414 18 H 5.445649 3.536898 2.461770 3.688336 2.891816 19 H 4.824394 2.623710 2.550313 3.168545 3.238308 16 17 18 19 16 H 0.000000 17 H 1.744913 0.000000 18 H 2.486993 3.810196 0.000000 19 H 3.810210 4.613174 1.744909 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3059673 0.7372183 0.6782733 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5269327196 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= 0.000207 0.000000 0.000631 Rot= 1.000000 0.000000 0.000073 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.722435046019E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.26D-03 Max=3.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.80D-04 Max=7.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.29D-05 Max=3.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.59D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.81D-06 Max=2.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.32D-07 Max=5.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=1.09D-07 Max=1.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.47D-08 Max=2.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.30D-09 Max=7.20D-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 0.003534918 -0.000428157 0.008540159 2 6 0.003536082 0.000427186 0.008540528 3 6 0.001066002 0.000771122 -0.001667041 4 6 -0.000499373 -0.000414852 -0.003529032 5 6 -0.000499994 0.000415197 -0.003528605 6 6 0.001064577 -0.000771583 -0.001666679 7 6 0.008412366 0.003053866 0.015118809 8 6 0.008415857 -0.003056691 0.015120436 9 1 -0.000050185 0.000064018 -0.000284178 10 1 -0.000052915 0.000020563 -0.000376598 11 1 -0.000052989 -0.000020465 -0.000376511 12 1 -0.000050338 -0.000064066 -0.000284125 13 16 -0.015648962 0.000005179 -0.024911397 14 8 -0.004931861 -0.000002808 -0.012767560 15 8 -0.006083157 0.000001918 -0.004725677 16 1 -0.000025356 0.001392303 0.000997047 17 1 0.000945544 -0.000540849 0.002401662 18 1 -0.000025504 -0.001392631 0.000997030 19 1 0.000945289 0.000540750 0.002401733 ------------------------------------------------------------------- Cartesian Forces: Max 0.024911397 RMS 0.005857751 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 = 0.000001363 at pt 33 Maximum DWI gradient std dev = 0.002339163 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 = 0.24395 NET REACTION COORDINATE UP TO THIS POINT = 4.39505 # 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 -0.711302 -0.711002 -0.586110 2 6 0 -0.711322 0.710986 -0.586134 3 6 0 -1.821583 1.411569 -0.115142 4 6 0 -2.910138 0.698889 0.407710 5 6 0 -2.910116 -0.698953 0.407730 6 6 0 -1.821537 -1.411611 -0.115099 7 6 0 0.666249 -1.260035 -0.765351 8 6 0 0.666220 1.260038 -0.765402 9 1 0 -1.822422 2.499555 -0.101251 10 1 0 -3.752438 1.241917 0.834931 11 1 0 -3.752399 -1.241997 0.834964 12 1 0 -1.822338 -2.499596 -0.101177 13 16 0 1.628175 0.000016 0.184646 14 8 0 1.371216 0.000105 1.609535 15 8 0 3.020972 -0.000040 -0.197291 16 1 0 0.992996 1.260647 -1.821808 17 1 0 0.778292 2.301540 -0.439378 18 1 0 0.993034 -1.260667 -1.821757 19 1 0 0.778338 -2.301531 -0.439308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421988 0.000000 3 C 2.441279 1.394751 0.000000 4 C 2.794701 2.413020 1.402227 0.000000 5 C 2.413017 2.794708 2.431584 1.397841 0.000000 6 C 1.394749 2.441284 2.823179 2.431582 1.402226 7 C 1.493724 2.411378 3.708038 4.243113 3.805434 8 C 2.411371 1.493726 2.575842 3.805446 4.243120 9 H 3.431815 2.160703 1.088075 2.164386 3.416517 10 H 3.883524 3.398485 2.158615 1.089434 2.158467 11 H 3.398482 3.883531 3.416455 2.158468 1.089434 12 H 2.160701 3.431818 3.911190 3.416516 2.164386 13 S 2.563740 2.563752 3.739409 4.597224 4.597218 14 O 3.108603 3.108581 3.893675 4.501409 4.501425 15 O 3.819229 3.819263 5.044772 6.002715 6.002694 16 H 2.884265 2.175711 3.295048 4.529987 4.903587 17 H 3.363902 2.184113 2.767043 4.109814 4.829587 18 H 2.175710 2.884269 4.239746 4.903584 4.529980 19 H 2.184115 3.363911 4.544423 4.829577 4.109797 6 7 8 9 10 6 C 0.000000 7 C 2.575827 0.000000 8 C 3.708037 2.520073 0.000000 9 H 3.911190 4.557305 2.858469 0.000000 10 H 3.416452 5.324046 4.699567 2.486573 0.000000 11 H 2.158615 4.699552 5.324054 4.312832 2.483914 12 H 1.088075 2.858445 4.557298 4.999151 4.312830 13 S 3.739392 1.848114 1.848135 4.270369 5.560232 14 O 3.893710 2.779391 2.779348 4.401519 5.328597 15 O 5.044718 2.730384 2.730458 5.451208 6.963262 16 H 4.239742 2.752581 1.105792 3.524456 5.438543 17 H 4.544420 3.578216 1.097078 2.630068 4.824332 18 H 3.295038 1.105795 2.752570 5.002620 5.986687 19 H 2.767024 1.097078 3.578222 5.470709 5.891319 11 12 13 14 15 11 H 0.000000 12 H 2.486574 0.000000 13 S 5.560223 4.270340 0.000000 14 O 5.328622 4.401572 1.447873 0.000000 15 O 6.963229 5.451116 1.444216 2.446694 0.000000 16 H 5.986689 5.002610 2.453264 3.675069 2.888092 17 H 5.891330 5.470701 2.531544 3.137866 3.222652 18 H 5.438534 3.524438 2.453239 3.675096 2.888009 19 H 4.824310 2.630035 2.531533 3.137960 3.222551 16 17 18 19 16 H 0.000000 17 H 1.743752 0.000000 18 H 2.521314 3.827062 0.000000 19 H 3.827074 4.603071 1.743748 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3221860 0.7399002 0.6791474 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8795121718 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= 0.000162 0.000000 0.000659 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.747895003341E-01 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.22D-03 Max=3.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=6.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.18D-05 Max=3.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.09D-06 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.08D-07 Max=5.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.04D-07 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.36D-08 Max=3.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.97D-09 Max=6.83D-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 0.003354353 -0.000368392 0.007952033 2 6 0.003355443 0.000367410 0.007952372 3 6 0.000943667 0.000691236 -0.001188608 4 6 -0.000493082 -0.000268283 -0.003617584 5 6 -0.000493735 0.000268692 -0.003617154 6 6 0.000942208 -0.000691666 -0.001188304 7 6 0.005754544 0.000334295 0.012337522 8 6 0.005757179 -0.000336440 0.012338537 9 1 -0.000047801 0.000056643 -0.000275278 10 1 -0.000096314 0.000005968 -0.000440143 11 1 -0.000096393 -0.000005863 -0.000440055 12 1 -0.000047967 -0.000056689 -0.000275231 13 16 -0.010366085 0.000003904 -0.019482010 14 8 -0.005046786 -0.000002494 -0.010607613 15 8 -0.004625500 0.000002012 -0.005548596 16 1 -0.000034635 0.001392035 0.000908778 17 1 0.000637930 -0.000345752 0.002141217 18 1 -0.000034772 -0.001392325 0.000908790 19 1 0.000637744 0.000345708 0.002141327 ------------------------------------------------------------------- Cartesian Forces: Max 0.019482010 RMS 0.004675536 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 = 0.000000912 at pt 33 Maximum DWI gradient std dev = 0.002828522 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24380 NET REACTION COORDINATE UP TO THIS POINT = 4.63885 # 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 -0.707303 -0.711403 -0.576615 2 6 0 -0.707321 0.711385 -0.576638 3 6 0 -1.820495 1.412372 -0.116336 4 6 0 -2.910814 0.698608 0.403163 5 6 0 -2.910793 -0.698672 0.403183 6 6 0 -1.820451 -1.412414 -0.116293 7 6 0 0.672037 -1.260901 -0.751414 8 6 0 0.672011 1.260902 -0.751464 9 1 0 -1.823115 2.500360 -0.105160 10 1 0 -3.754219 1.241920 0.827941 11 1 0 -3.754181 -1.241998 0.827976 12 1 0 -1.823034 -2.500402 -0.105085 13 16 0 1.624407 0.000018 0.176656 14 8 0 1.366551 0.000103 1.600608 15 8 0 3.017315 -0.000038 -0.202819 16 1 0 0.992471 1.281150 -1.810079 17 1 0 0.785660 2.298177 -0.409411 18 1 0 0.992507 -1.281174 -1.810028 19 1 0 0.785704 -2.298168 -0.409340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422788 0.000000 3 C 2.441613 1.393706 0.000000 4 C 2.793485 2.411546 1.402902 0.000000 5 C 2.411542 2.793492 2.432109 1.397280 0.000000 6 C 1.393704 2.441618 2.824786 2.432107 1.402901 7 C 1.495019 2.413108 3.709775 4.243766 3.806031 8 C 2.413103 1.495022 2.576609 3.806044 4.243774 9 H 3.432598 2.160491 1.088048 2.165130 3.416908 10 H 3.882261 3.396748 2.158704 1.089475 2.158167 11 H 3.396745 3.882268 3.417097 2.158168 1.089475 12 H 2.160489 3.432601 3.912791 3.416906 2.165131 13 S 2.551550 2.551559 3.734694 4.594297 4.594293 14 O 3.089888 3.089865 3.885828 4.496402 4.496419 15 O 3.810320 3.810352 5.040514 5.999836 5.999816 16 H 2.894984 2.176075 3.286147 4.524757 4.904457 17 H 3.363698 2.185147 2.768138 4.108871 4.827544 18 H 2.176075 2.894988 4.246971 4.904454 4.524750 19 H 2.185148 3.363707 4.543812 4.827533 4.108853 6 7 8 9 10 6 C 0.000000 7 C 2.576593 0.000000 8 C 3.709774 2.521803 0.000000 9 H 3.912791 4.559662 2.860004 0.000000 10 H 3.417094 5.324492 4.699616 2.486666 0.000000 11 H 2.158703 4.699600 5.324501 4.313352 2.483919 12 H 1.088049 2.859979 4.559655 5.000762 4.313350 13 S 3.734680 1.832550 1.832565 4.268084 5.558427 14 O 3.885863 2.757623 2.757579 4.397146 5.325543 15 O 5.040463 2.718650 2.718719 5.448972 6.961221 16 H 4.246967 2.772269 1.106242 3.510093 5.430631 17 H 4.543811 3.577277 1.098115 2.634228 4.822574 18 H 3.286137 1.106244 2.772260 5.013412 5.988013 19 H 2.768119 1.098115 3.577283 5.470314 5.888462 11 12 13 14 15 11 H 0.000000 12 H 2.486667 0.000000 13 S 5.558420 4.268059 0.000000 14 O 5.325568 4.397199 1.447110 0.000000 15 O 6.961190 5.448885 1.443674 2.444866 0.000000 16 H 5.988015 5.013403 2.446991 3.662486 2.885260 17 H 5.888474 5.470307 2.515652 3.107853 3.210102 18 H 5.430622 3.510074 2.446971 3.662515 2.885182 19 H 4.822552 2.634195 2.515646 3.107945 3.210006 16 17 18 19 16 H 0.000000 17 H 1.743269 0.000000 18 H 2.562324 3.849190 0.000000 19 H 3.849201 4.596345 1.743265 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3365456 0.7424823 0.6797428 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1891345771 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= 0.000085 0.000000 0.000669 Rot= 1.000000 0.000000 0.000100 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.768899008083E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.18D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=6.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.77D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.10D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.75D-06 Max=9.78D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.01D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.28D-08 Max=2.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.68D-09 Max=6.47D-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 0.003007431 -0.000302739 0.007204385 2 6 0.003008376 0.000301793 0.007204627 3 6 0.000796605 0.000575436 -0.000742546 4 6 -0.000585954 -0.000167994 -0.003630945 5 6 -0.000586607 0.000168462 -0.003630545 6 6 0.000795183 -0.000575807 -0.000742308 7 6 0.003621111 -0.001624560 0.009899729 8 6 0.003622880 0.001623079 0.009900102 9 1 -0.000042605 0.000045588 -0.000246519 10 1 -0.000138788 -0.000004621 -0.000492173 11 1 -0.000138871 0.000004729 -0.000492092 12 1 -0.000042779 -0.000045628 -0.000246481 13 16 -0.005873286 0.000002646 -0.014741938 14 8 -0.004819014 -0.000002217 -0.008436660 15 8 -0.003217967 0.000002067 -0.006141069 16 1 -0.000071702 0.001350043 0.000809147 17 1 0.000368958 -0.000200121 0.001857978 18 1 -0.000071807 -0.001350279 0.000809195 19 1 0.000368836 0.000200123 0.001858114 ------------------------------------------------------------------- Cartesian Forces: Max 0.014741938 RMS 0.003715589 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 = 0.000000450 at pt 33 Maximum DWI gradient std dev = 0.003431886 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24370 NET REACTION COORDINATE UP TO THIS POINT = 4.88255 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.703111 -0.711781 -0.566426 2 6 0 -0.703128 0.711762 -0.566449 3 6 0 -1.819436 1.413150 -0.117146 4 6 0 -2.911839 0.698392 0.397737 5 6 0 -2.911819 -0.698454 0.397758 6 6 0 -1.819395 -1.413192 -0.117103 7 6 0 0.676245 -1.264175 -0.737981 8 6 0 0.676221 1.264174 -0.738031 9 1 0 -1.823838 2.501132 -0.109154 10 1 0 -3.757099 1.241791 0.818794 11 1 0 -3.757063 -1.241866 0.818830 12 1 0 -1.823759 -2.501175 -0.109079 13 16 0 1.622112 0.000019 0.169472 14 8 0 1.361426 0.000101 1.592225 15 8 0 3.014402 -0.000036 -0.209954 16 1 0 0.991162 1.304525 -1.797867 17 1 0 0.790341 2.296451 -0.378416 18 1 0 0.991197 -1.304552 -1.797815 19 1 0 0.790383 -2.296442 -0.378341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423543 0.000000 3 C 2.442000 1.392825 0.000000 4 C 2.792253 2.410028 1.403327 0.000000 5 C 2.410025 2.792260 2.432549 1.396846 0.000000 6 C 1.392824 2.442006 2.826342 2.432546 1.403326 7 C 1.495725 2.415869 3.712403 4.244511 3.805804 8 C 2.415865 1.495729 2.576043 3.805818 4.244521 9 H 3.433357 2.160314 1.088021 2.165770 3.417311 10 H 3.880994 3.395079 2.158676 1.089512 2.157850 11 H 3.395076 3.881002 3.417537 2.157852 1.089511 12 H 2.160312 3.433360 3.914335 3.417310 2.165770 13 S 2.540643 2.540649 3.731399 4.593097 4.593093 14 O 3.070645 3.070622 3.877698 4.491682 4.491698 15 O 3.801783 3.801812 5.037033 5.998118 5.998099 16 H 2.907318 2.176782 3.276597 4.519014 4.905706 17 H 3.363808 2.185645 2.767566 4.106378 4.824716 18 H 2.176781 2.907322 4.255609 4.905703 4.519007 19 H 2.185646 3.363815 4.543176 4.824704 4.106360 6 7 8 9 10 6 C 0.000000 7 C 2.576027 0.000000 8 C 3.712404 2.528350 0.000000 9 H 3.914335 4.563264 2.859343 0.000000 10 H 3.417533 5.325218 4.698779 2.486871 0.000000 11 H 2.158675 4.698763 5.325228 4.313763 2.483657 12 H 1.088021 2.859319 4.563259 5.002307 4.313762 13 S 3.731388 1.821077 1.821087 4.267056 5.558734 14 O 3.877734 2.738197 2.738153 4.392693 5.323466 15 O 5.036985 2.709951 2.710015 5.447436 6.960867 16 H 4.255607 2.796561 1.106377 3.493973 5.421884 17 H 4.543177 3.580554 1.099064 2.635968 4.819214 18 H 3.276587 1.106379 2.796553 5.025856 5.989726 19 H 2.767547 1.099064 3.580558 5.470222 5.884880 11 12 13 14 15 11 H 0.000000 12 H 2.486872 0.000000 13 S 5.558728 4.267035 0.000000 14 O 5.323491 4.392746 1.446438 0.000000 15 O 6.960838 5.447355 1.443065 2.445440 0.000000 16 H 5.989729 5.025847 2.443411 3.651211 2.883895 17 H 5.884893 5.470217 2.503122 3.079413 3.201356 18 H 5.421875 3.493954 2.443395 3.651241 2.883821 19 H 4.819192 2.635936 2.503119 3.079502 3.201265 16 17 18 19 16 H 0.000000 17 H 1.743298 0.000000 18 H 2.609078 3.875856 0.000000 19 H 3.875865 4.592893 1.743295 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3487082 0.7448084 0.6799864 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4414303512 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000013 0.000000 0.000655 Rot= 1.000000 0.000000 0.000111 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786389479317E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.15D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.44D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.74D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.04D-05 Max=4.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.55D-06 Max=9.19D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.88D-08 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.22D-08 Max=2.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.44D-09 Max=6.13D-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 0.002550869 -0.000236737 0.006360676 2 6 0.002551618 0.000235871 0.006360765 3 6 0.000617934 0.000441844 -0.000360964 4 6 -0.000768655 -0.000103959 -0.003576716 5 6 -0.000769281 0.000104474 -0.003576391 6 6 0.000616630 -0.000442131 -0.000360775 7 6 0.002124512 -0.002668590 0.007967467 8 6 0.002125546 0.002667622 0.007967304 9 1 -0.000035377 0.000033184 -0.000198872 10 1 -0.000175648 -0.000010676 -0.000526099 11 1 -0.000175728 0.000010782 -0.000526032 12 1 -0.000035549 -0.000033215 -0.000198845 13 16 -0.002502946 0.000001592 -0.010980440 14 8 -0.004214864 -0.000001987 -0.006495342 15 8 -0.002027677 0.000002079 -0.006437789 16 1 -0.000111360 0.001253796 0.000714128 17 1 0.000170736 -0.000113423 0.001576786 18 1 -0.000111425 -0.001253977 0.000714207 19 1 0.000170664 0.000113451 0.001576931 ------------------------------------------------------------------- Cartesian Forces: Max 0.010980440 RMS 0.003005162 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 = 0.000000115 at pt 32 Maximum DWI gradient std dev = 0.004175504 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24376 NET REACTION COORDINATE UP TO THIS POINT = 5.12631 # 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 -0.699005 -0.712114 -0.555890 2 6 0 -0.699021 0.712094 -0.555913 3 6 0 -1.818525 1.413836 -0.117502 4 6 0 -2.913433 0.698223 0.391459 5 6 0 -2.913414 -0.698285 0.391480 6 6 0 -1.818485 -1.413879 -0.117459 7 6 0 0.679087 -1.269151 -0.725069 8 6 0 0.679064 1.269148 -0.725120 9 1 0 -1.824534 2.501802 -0.112727 10 1 0 -3.761242 1.241577 0.807495 11 1 0 -3.761207 -1.241651 0.807533 12 1 0 -1.824459 -2.501845 -0.112652 13 16 0 1.621259 0.000020 0.163149 14 8 0 1.356404 0.000098 1.584658 15 8 0 3.012336 -0.000033 -0.218590 16 1 0 0.988947 1.329629 -1.785378 17 1 0 0.792578 2.295889 -0.347350 18 1 0 0.988981 -1.329659 -1.785324 19 1 0 0.792619 -2.295880 -0.347273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424208 0.000000 3 C 2.442370 1.392097 0.000000 4 C 2.791095 2.408594 1.403555 0.000000 5 C 2.408590 2.791103 2.432879 1.396508 0.000000 6 C 1.392096 2.442376 2.827715 2.432875 1.403554 7 C 1.496011 2.419323 3.715591 4.245397 3.805080 8 C 2.419321 1.496014 2.574507 3.805094 4.245407 9 H 3.434016 2.160151 1.087994 2.166287 3.417666 10 H 3.879822 3.393586 2.158574 1.089541 2.157532 11 H 3.393584 3.879830 3.417793 2.157533 1.089541 12 H 2.160149 3.434020 3.915689 3.417664 2.166288 13 S 2.531359 2.531363 3.729578 4.593805 4.593803 14 O 3.051867 3.051844 3.869906 4.488051 4.488068 15 O 3.794059 3.794085 5.034527 5.997871 5.997854 16 H 2.920538 2.177653 3.266619 4.512855 4.907094 17 H 3.363985 2.185583 2.765630 4.102791 4.821340 18 H 2.177652 2.920541 4.265031 4.907089 4.512848 19 H 2.185584 3.363990 4.542341 4.821328 4.102773 6 7 8 9 10 6 C 0.000000 7 C 2.574491 0.000000 8 C 3.715594 2.538298 0.000000 9 H 3.915689 4.567622 2.857003 0.000000 10 H 3.417790 5.326258 4.697444 2.487129 0.000000 11 H 2.158574 4.697429 5.326269 4.314049 2.483228 12 H 1.087994 2.856980 4.567618 5.003648 4.314048 13 S 3.729570 1.813123 1.813130 4.267144 5.561291 14 O 3.869942 2.721138 2.721094 4.388394 5.323114 15 O 5.034483 2.703929 2.703988 5.446623 6.962457 16 H 4.265028 2.823813 1.106269 3.476698 5.412489 17 H 4.542343 3.586789 1.099906 2.635664 4.814823 18 H 3.266609 1.106271 2.823806 5.039201 5.991543 19 H 2.765612 1.099906 3.586793 5.470124 5.880879 11 12 13 14 15 11 H 0.000000 12 H 2.487131 0.000000 13 S 5.561288 4.267127 0.000000 14 O 5.323138 4.388447 1.445972 0.000000 15 O 6.962430 5.446547 1.442505 2.448227 0.000000 16 H 5.991547 5.039193 2.442219 3.641403 2.883908 17 H 5.880893 5.470121 2.493659 3.053066 3.196116 18 H 5.412480 3.476680 2.442206 3.641432 2.883838 19 H 4.814801 2.635635 2.493658 3.053150 3.196031 16 17 18 19 16 H 0.000000 17 H 1.743600 0.000000 18 H 2.659288 3.905245 0.000000 19 H 3.905253 4.591769 1.743597 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3589365 0.7467450 0.6798489 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6341746612 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000111 0.000000 0.000628 Rot= 1.000000 0.000000 0.000120 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.801167771530E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.13D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.37D-04 Max=6.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.73D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.01D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.45D-06 Max=8.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.74D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.19D-08 Max=2.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.37D-09 Max=5.84D-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 0.002054869 -0.000177969 0.005507389 2 6 0.002055422 0.000177206 0.005507343 3 6 0.000414548 0.000310355 -0.000064252 4 6 -0.001005370 -0.000065020 -0.003475697 5 6 -0.001005924 0.000065561 -0.003475454 6 6 0.000413406 -0.000310547 -0.000064109 7 6 0.001197376 -0.002929741 0.006529636 8 6 0.001197895 0.002929075 0.006529132 9 1 -0.000027957 0.000021925 -0.000139774 10 1 -0.000203349 -0.000012888 -0.000539992 11 1 -0.000203426 0.000012989 -0.000539942 12 1 -0.000028118 -0.000021945 -0.000139749 13 16 -0.000257986 0.000000861 -0.008181456 14 8 -0.003282934 -0.000001817 -0.004908506 15 8 -0.001146961 0.000002059 -0.006443868 16 1 -0.000136651 0.001110633 0.000630735 17 1 0.000050941 -0.000075653 0.001318795 18 1 -0.000136686 -0.001110775 0.000630833 19 1 0.000050905 0.000075690 0.001318938 ------------------------------------------------------------------- Cartesian Forces: Max 0.008181456 RMS 0.002490052 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 = 0.000000051 at pt 73 Maximum DWI gradient std dev = 0.004996196 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24390 NET REACTION COORDINATE UP TO THIS POINT = 5.37021 # 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 -0.695213 -0.712395 -0.545255 2 6 0 -0.695228 0.712372 -0.545278 3 6 0 -1.817889 1.414386 -0.117398 4 6 0 -2.915813 0.698087 0.384335 5 6 0 -2.915795 -0.698147 0.384356 6 6 0 -1.817852 -1.414430 -0.117354 7 6 0 0.680931 -1.274952 -0.712519 8 6 0 0.680909 1.274948 -0.712571 9 1 0 -1.825185 2.502331 -0.115418 10 1 0 -3.766735 1.241339 0.794159 11 1 0 -3.766703 -1.241410 0.794198 12 1 0 -1.825114 -2.502375 -0.115342 13 16 0 1.621648 0.000020 0.157612 14 8 0 1.352166 0.000095 1.577992 15 8 0 3.011046 -0.000030 -0.228538 16 1 0 0.985957 1.355173 -1.772663 17 1 0 0.793077 2.295851 -0.316844 18 1 0 0.985990 -1.355207 -1.772607 19 1 0 0.793118 -2.295842 -0.316763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424767 0.000000 3 C 2.442675 1.391500 0.000000 4 C 2.790101 2.407360 1.403659 0.000000 5 C 2.407357 2.790109 2.433096 1.396234 0.000000 6 C 1.391500 2.442681 2.828816 2.433092 1.403657 7 C 1.496068 2.423064 3.718980 4.246473 3.804244 8 C 2.423064 1.496071 2.572482 3.804258 4.246485 9 H 3.434539 2.159985 1.087971 2.166684 3.417933 10 H 3.878835 3.392353 2.158445 1.089563 2.157231 11 H 3.392351 3.878843 3.417914 2.157232 1.089563 12 H 2.159984 3.434543 3.916768 3.417932 2.166684 13 S 2.523767 2.523770 3.729139 4.596439 4.596438 14 O 3.034399 3.034376 3.863136 4.486386 4.486402 15 O 3.787364 3.787388 5.033045 5.999220 5.999205 16 H 2.933888 2.178542 3.256526 4.506463 4.908414 17 H 3.364034 2.185095 2.762952 4.098825 4.817826 18 H 2.178542 2.933891 4.274588 4.908409 4.506456 19 H 2.185095 3.364037 4.541244 4.817812 4.098809 6 7 8 9 10 6 C 0.000000 7 C 2.572467 0.000000 8 C 3.718984 2.549901 0.000000 9 H 3.916768 4.572200 2.853693 0.000000 10 H 3.417911 5.327620 4.696052 2.487378 0.000000 11 H 2.158445 4.696037 5.327632 4.314220 2.482749 12 H 1.087971 2.853672 4.572199 5.004706 4.314218 13 S 3.729133 1.807660 1.807664 4.268110 5.566034 14 O 3.863171 2.706057 2.706014 4.384562 5.325245 15 O 5.033006 2.699834 2.699889 5.446443 6.966006 16 H 4.274587 2.852106 1.106023 3.459039 5.402742 17 H 4.541248 3.594409 1.100647 2.634104 4.810220 18 H 3.256516 1.106024 2.852099 5.052681 5.993225 19 H 2.762936 1.100647 3.594412 5.469782 5.876909 11 12 13 14 15 11 H 0.000000 12 H 2.487380 0.000000 13 S 5.566032 4.268097 0.000000 14 O 5.325269 4.384614 1.445717 0.000000 15 O 6.965981 5.446374 1.442061 2.452638 0.000000 16 H 5.993229 5.052673 2.442643 3.632800 2.884768 17 H 5.876923 5.469781 2.486459 3.028775 3.193471 18 H 5.402733 3.459021 2.442632 3.632828 2.884702 19 H 4.810200 2.634077 2.486459 3.028854 3.193391 16 17 18 19 16 H 0.000000 17 H 1.743986 0.000000 18 H 2.710380 3.935313 0.000000 19 H 3.935320 4.591693 1.743983 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3678796 0.7482073 0.6793338 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7744350014 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000192 0.000000 0.000597 Rot= 1.000000 0.000000 0.000127 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.813770415335E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=3.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.31D-04 Max=6.54D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.99D-05 Max=4.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=9.63D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.16D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.32D-09 Max=5.59D-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 0.001576113 -0.000131625 0.004716274 2 6 0.001576494 0.000130962 0.004716141 3 6 0.000202128 0.000195136 0.000144613 4 6 -0.001249598 -0.000041743 -0.003350249 5 6 -0.001250072 0.000042291 -0.003350088 6 6 0.000201179 -0.000195233 0.000144755 7 6 0.000665630 -0.002701702 0.005459812 8 6 0.000665833 0.002701176 0.005459142 9 1 -0.000022578 0.000013098 -0.000079947 10 1 -0.000220939 -0.000012697 -0.000537128 11 1 -0.000221007 0.000012789 -0.000537095 12 1 -0.000022720 -0.000013109 -0.000079925 13 16 0.001100198 0.000000404 -0.006129783 14 8 -0.002129773 -0.000001668 -0.003653823 15 8 -0.000566396 0.000002001 -0.006223729 16 1 -0.000144808 0.000941948 0.000557839 17 1 -0.000007422 -0.000067034 0.001092554 18 1 -0.000144824 -0.000942065 0.000557943 19 1 -0.000007438 0.000067070 0.001092691 ------------------------------------------------------------------- Cartesian Forces: Max 0.006223729 RMS 0.002100998 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 = 0.000000100 at pt 70 Maximum DWI gradient std dev = 0.005752644 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24398 NET REACTION COORDINATE UP TO THIS POINT = 5.61419 # 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 -0.691892 -0.712625 -0.534647 2 6 0 -0.691906 0.712602 -0.534671 3 6 0 -1.817651 1.414784 -0.116874 4 6 0 -2.919153 0.697970 0.376339 5 6 0 -2.919137 -0.698029 0.376361 6 6 0 -1.817616 -1.414827 -0.116830 7 6 0 0.682096 -1.280859 -0.700171 8 6 0 0.682074 1.280854 -0.700225 9 1 0 -1.825831 2.502709 -0.116937 10 1 0 -3.773617 1.241125 0.778903 11 1 0 -3.773586 -1.241193 0.778943 12 1 0 -1.825763 -2.502753 -0.116861 13 16 0 1.623042 0.000021 0.152772 14 8 0 1.349440 0.000092 1.572260 15 8 0 3.010374 -0.000026 -0.239602 16 1 0 0.982397 1.380043 -1.759749 17 1 0 0.792570 2.295819 -0.287302 18 1 0 0.982431 -1.380080 -1.759690 19 1 0 0.792610 -2.295809 -0.287217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425227 0.000000 3 C 2.442895 1.391012 0.000000 4 C 2.789331 2.406404 1.403705 0.000000 5 C 2.406401 2.789339 2.433214 1.396000 0.000000 6 C 1.391012 2.442901 2.829611 2.433210 1.403704 7 C 1.496038 2.426759 3.722293 4.247780 3.803615 8 C 2.426759 1.496042 2.570382 3.803628 4.247792 9 H 3.434919 2.159808 1.087956 2.166970 3.418097 10 H 3.878090 3.391423 2.158327 1.089579 2.156964 11 H 3.391421 3.878098 3.417950 2.156965 1.089579 12 H 2.159807 3.434923 3.917545 3.418095 2.166970 13 S 2.517803 2.517804 3.729965 4.600941 4.600941 14 O 3.018950 3.018927 3.858107 4.487555 4.487571 15 O 3.781749 3.781770 5.032552 6.002156 6.002142 16 H 2.946758 2.179355 3.246616 4.500021 4.909513 17 H 3.363858 2.184362 2.760167 4.095171 4.814597 18 H 2.179354 2.946760 4.283756 4.909509 4.500015 19 H 2.184362 3.363861 4.539932 4.814583 4.095156 6 7 8 9 10 6 C 0.000000 7 C 2.570369 0.000000 8 C 3.722297 2.561713 0.000000 9 H 3.917545 4.576597 2.850042 0.000000 10 H 3.417946 5.329300 4.694953 2.487568 0.000000 11 H 2.158327 4.694939 5.329312 4.314297 2.482318 12 H 1.087956 2.850023 4.576597 5.005461 4.314295 13 S 3.729961 1.803759 1.803763 4.269768 5.572819 14 O 3.858142 2.692606 2.692566 4.381646 5.330599 15 O 5.032516 2.696949 2.697000 5.446797 6.971394 16 H 4.283755 2.879807 1.105723 3.441708 5.392933 17 H 4.539937 3.602123 1.101303 2.632080 4.806166 18 H 3.246608 1.105725 2.879801 5.065671 5.994594 19 H 2.760152 1.101303 3.602126 5.469095 5.873410 11 12 13 14 15 11 H 0.000000 12 H 2.487571 0.000000 13 S 5.572818 4.269758 0.000000 14 O 5.330622 4.381698 1.445615 0.000000 15 O 6.971373 5.446735 1.441751 2.457955 0.000000 16 H 5.994598 5.065664 2.443896 3.625088 2.885850 17 H 5.873424 5.469096 2.480734 3.006399 3.192466 18 H 5.392925 3.441691 2.443885 3.625116 2.885788 19 H 4.806148 2.632057 2.480734 3.006473 3.192391 16 17 18 19 16 H 0.000000 17 H 1.744356 0.000000 18 H 2.760123 3.964367 0.000000 19 H 3.964374 4.591628 1.744354 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3761458 0.7491407 0.6784525 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8702315298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000255 0.000000 0.000566 Rot= 1.000000 0.000000 0.000133 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.824569819934E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=3.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.26D-04 Max=6.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.98D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.49D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.13D-08 Max=2.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.28D-09 Max=5.37D-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 0.001148660 -0.000097865 0.004028798 2 6 0.001148901 0.000097301 0.004028572 3 6 -0.000002901 0.000103249 0.000273655 4 6 -0.001461614 -0.000027489 -0.003215715 5 6 -0.001462006 0.000028019 -0.003215638 6 6 -0.000003670 -0.000103273 0.000273799 7 6 0.000360436 -0.002259167 0.004628724 8 6 0.000360474 0.002258690 0.004628016 9 1 -0.000020816 0.000006717 -0.000028908 10 1 -0.000229307 -0.000011541 -0.000523191 11 1 -0.000229368 0.000011622 -0.000523176 12 1 -0.000020936 -0.000006719 -0.000028885 13 16 0.001854380 0.000000152 -0.004594607 14 8 -0.000879676 -0.000001532 -0.002648144 15 8 -0.000221576 0.000001911 -0.005862504 16 1 -0.000141321 0.000770528 0.000491365 17 1 -0.000029164 -0.000069438 0.000898120 18 1 -0.000141326 -0.000770634 0.000491470 19 1 -0.000029173 0.000069469 0.000898248 ------------------------------------------------------------------- Cartesian Forces: Max 0.005862504 RMS 0.001798148 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 = 0.000000103 at pt 35 Maximum DWI gradient std dev = 0.006334102 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24397 NET REACTION COORDINATE UP TO THIS POINT = 5.85816 # 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 -0.689154 -0.712812 -0.524134 2 6 0 -0.689168 0.712787 -0.524159 3 6 0 -1.817918 1.415029 -0.116008 4 6 0 -2.923544 0.697865 0.367465 5 6 0 -2.923529 -0.697923 0.367488 6 6 0 -1.817885 -1.415073 -0.115963 7 6 0 0.682770 -1.286384 -0.687991 8 6 0 0.682748 1.286378 -0.688047 9 1 0 -1.826573 2.502945 -0.117225 10 1 0 -3.781852 1.240962 0.761874 11 1 0 -3.781823 -1.241028 0.761914 12 1 0 -1.826509 -2.502989 -0.117147 13 16 0 1.625232 0.000021 0.148593 14 8 0 1.348925 0.000089 1.567545 15 8 0 3.010141 -0.000022 -0.251571 16 1 0 0.978437 1.403332 -1.746756 17 1 0 0.791575 2.295505 -0.259140 18 1 0 0.978470 -1.403372 -1.746694 19 1 0 0.791616 -2.295494 -0.259050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425599 0.000000 3 C 2.443028 1.390614 0.000000 4 C 2.788810 2.405754 1.403738 0.000000 5 C 2.405751 2.788817 2.433251 1.395788 0.000000 6 C 1.390613 2.443034 2.830102 2.433248 1.403737 7 C 1.495998 2.430173 3.725351 4.249322 3.803381 8 C 2.430174 1.496001 2.568484 3.803393 4.249333 9 H 3.435170 2.159618 1.087951 2.167161 3.418159 10 H 3.877606 3.390802 2.158243 1.089589 2.156741 11 H 3.390800 3.877613 3.417939 2.156742 1.089589 12 H 2.159617 3.435174 3.918028 3.418158 2.167161 13 S 2.513379 2.513380 3.731962 4.607196 4.607197 14 O 3.006180 3.006158 3.855554 4.492335 4.492351 15 O 3.777187 3.777206 5.032981 6.006569 6.006557 16 H 2.958670 2.180023 3.237140 4.493670 4.910258 17 H 3.363444 2.183536 2.757749 4.092335 4.811992 18 H 2.180023 2.958672 4.292122 4.910254 4.493665 19 H 2.183537 3.363445 4.538515 4.811979 4.092320 6 7 8 9 10 6 C 0.000000 7 C 2.568472 0.000000 8 C 3.725356 2.572762 0.000000 9 H 3.918028 4.580566 2.846500 0.000000 10 H 3.417936 5.331269 4.694356 2.487676 0.000000 11 H 2.158243 4.694344 5.331281 4.314304 2.481989 12 H 1.087951 2.846483 4.580567 5.005934 4.314303 13 S 3.731960 1.800818 1.800821 4.272030 5.581451 14 O 3.855589 2.680713 2.680676 4.380242 5.339825 15 O 5.032950 2.694781 2.694827 5.447632 6.978415 16 H 4.292121 2.905680 1.105430 3.425288 5.383302 17 H 4.538520 3.609111 1.101881 2.630185 4.803204 18 H 3.237132 1.105431 2.905674 5.077672 5.995505 19 H 2.757736 1.101881 3.609113 5.468093 5.870725 11 12 13 14 15 11 H 0.000000 12 H 2.487679 0.000000 13 S 5.581451 4.272024 0.000000 14 O 5.339848 4.380293 1.445605 0.000000 15 O 6.978396 5.447577 1.441563 2.463498 0.000000 16 H 5.995509 5.077665 2.445398 3.618141 2.886659 17 H 5.870739 5.468095 2.475979 2.986026 3.192418 18 H 5.383294 3.425272 2.445389 3.618166 2.886602 19 H 4.803187 2.630165 2.475980 2.986093 3.192350 16 17 18 19 16 H 0.000000 17 H 1.744675 0.000000 18 H 2.806704 3.991170 0.000000 19 H 3.991176 4.590999 1.744672 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3840753 0.7495069 0.6772194 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9263672750 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000304 0.000000 0.000528 Rot= 1.000000 0.000000 0.000138 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.833893455919E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.23D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.97D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.33D-08 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.10D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.26D-09 Max=5.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000788318 -0.000073631 0.003460105 2 6 0.000788468 0.000073154 0.003459854 3 6 -0.000187845 0.000036439 0.000335215 4 6 -0.001617114 -0.000017955 -0.003079983 5 6 -0.001617437 0.000018453 -0.003079958 6 6 -0.000188454 -0.000036420 0.000335377 7 6 0.000169203 -0.001780675 0.003957548 8 6 0.000169163 0.001780222 0.003956867 9 1 -0.000022965 0.000002237 0.000007812 10 1 -0.000230113 -0.000010379 -0.000503388 11 1 -0.000230165 0.000010449 -0.000503386 12 1 -0.000023066 -0.000002233 0.000007838 13 16 0.002228488 0.000000022 -0.003414000 14 8 0.000348048 -0.000001398 -0.001825667 15 8 -0.000041991 0.000001788 -0.005440059 16 1 -0.000132472 0.000613273 0.000428675 17 1 -0.000033791 -0.000071415 0.000734129 18 1 -0.000132474 -0.000613372 0.000428774 19 1 -0.000033797 0.000071442 0.000734246 ------------------------------------------------------------------- Cartesian Forces: Max 0.005440059 RMS 0.001566912 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000089 at pt 46 Maximum DWI gradient std dev = 0.006615183 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24391 NET REACTION COORDINATE UP TO THIS POINT = 6.10207 # 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 -0.687068 -0.712960 -0.513787 2 6 0 -0.687081 0.712933 -0.513813 3 6 0 -1.818759 1.415144 -0.114921 4 6 0 -2.928950 0.697768 0.357785 5 6 0 -2.928935 -0.697824 0.357807 6 6 0 -1.818728 -1.415187 -0.114875 7 6 0 0.683031 -1.291244 -0.676070 8 6 0 0.683009 1.291236 -0.676128 9 1 0 -1.827545 2.503062 -0.116456 10 1 0 -3.791285 1.240858 0.743330 11 1 0 -3.791258 -1.240922 0.743370 12 1 0 -1.827485 -2.503106 -0.116378 13 16 0 1.628022 0.000021 0.145086 14 8 0 1.351161 0.000086 1.563966 15 8 0 3.010175 -0.000018 -0.264192 16 1 0 0.974191 1.424339 -1.733917 17 1 0 0.790383 2.294832 -0.232835 18 1 0 0.974224 -1.424383 -1.733852 19 1 0 0.790423 -2.294821 -0.232740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425893 0.000000 3 C 2.443081 1.390291 0.000000 4 C 2.788517 2.405387 1.403781 0.000000 5 C 2.405384 2.788524 2.433227 1.395592 0.000000 6 C 1.390290 2.443086 2.830331 2.433224 1.403780 7 C 1.495968 2.433159 3.728053 4.251051 3.803597 8 C 2.433160 1.495971 2.566934 3.803607 4.251061 9 H 3.435310 2.159423 1.087955 2.167276 3.418137 10 H 3.877359 3.390456 2.158200 1.089593 2.156563 11 H 3.390454 3.877366 3.417908 2.156564 1.089593 12 H 2.159423 3.435314 3.918259 3.418135 2.167276 13 S 2.510398 2.510398 3.735034 4.614985 4.614986 14 O 2.996643 2.996623 3.856092 4.501220 4.501236 15 O 3.773617 3.773634 5.034240 6.012234 6.012224 16 H 2.969266 2.180499 3.228282 4.487497 4.910527 17 H 3.362827 2.182717 2.755972 4.090585 4.810216 18 H 2.180498 2.969269 4.299373 4.910523 4.487491 19 H 2.182717 3.362828 4.537131 4.810203 4.090571 6 7 8 9 10 6 C 0.000000 7 C 2.566924 0.000000 8 C 3.728058 2.582480 0.000000 9 H 3.918259 4.583985 2.843349 0.000000 10 H 3.417905 5.333455 4.694327 2.487703 0.000000 11 H 2.158200 4.694316 5.333466 4.314265 2.481779 12 H 1.087955 2.843335 4.583986 5.006168 4.314264 13 S 3.735034 1.798519 1.798522 4.274876 5.591643 14 O 3.856125 2.670523 2.670490 4.380968 5.353290 15 O 5.034212 2.693048 2.693089 5.448923 6.986754 16 H 4.299372 2.928857 1.105179 3.410212 5.374028 17 H 4.537137 3.614958 1.102380 2.628774 4.801609 18 H 3.228274 1.105180 2.928853 5.088291 5.995834 19 H 2.755960 1.102380 3.614960 5.466897 5.869054 11 12 13 14 15 11 H 0.000000 12 H 2.487706 0.000000 13 S 5.591644 4.274872 0.000000 14 O 5.353312 4.381017 1.445639 0.000000 15 O 6.986738 5.448875 1.441476 2.468701 0.000000 16 H 5.995837 5.088284 2.446799 3.612012 2.886887 17 H 5.869068 5.466900 2.471967 2.967966 3.192928 18 H 5.374021 3.410196 2.446791 3.612035 2.886834 19 H 4.801593 2.628757 2.471968 2.968026 3.192868 16 17 18 19 16 H 0.000000 17 H 1.744932 0.000000 18 H 2.848722 4.014899 0.000000 19 H 4.014904 4.589653 1.744930 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3917382 0.7492959 0.6756643 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9453289116 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000345 0.000000 0.000476 Rot= 1.000000 0.000000 0.000141 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.842067140444E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.67D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.20D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.13D-08 Max=1.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.08D-08 Max=2.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.23D-09 Max=5.02D-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 0.000498892 -0.000055564 0.003007134 2 6 0.000498978 0.000055166 0.003006892 3 6 -0.000344529 -0.000007320 0.000343664 4 6 -0.001709033 -0.000010804 -0.002946616 5 6 -0.001709294 0.000011245 -0.002946613 6 6 -0.000345014 0.000007371 0.000343852 7 6 0.000034737 -0.001354870 0.003413654 8 6 0.000034665 0.001354441 0.003413042 9 1 -0.000028091 -0.000000858 0.000029300 10 1 -0.000225313 -0.000009566 -0.000481113 11 1 -0.000225355 0.000009627 -0.000481118 12 1 -0.000028174 0.000000862 0.000029328 13 16 0.002375176 -0.000000046 -0.002494665 14 8 0.001452474 -0.000001257 -0.001157442 15 8 0.000029042 0.000001640 -0.005020141 16 1 -0.000122211 0.000479886 0.000370148 17 1 -0.000032366 -0.000068619 0.000600174 18 1 -0.000122213 -0.000479978 0.000370238 19 1 -0.000032371 0.000068643 0.000600281 ------------------------------------------------------------------- Cartesian Forces: Max 0.005020141 RMS 0.001400665 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 = 0.000000069 at pt 46 Maximum DWI gradient std dev = 0.006480066 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24388 NET REACTION COORDINATE UP TO THIS POINT = 6.34595 # 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 -0.685646 -0.713070 -0.503694 2 6 0 -0.685659 0.713043 -0.503720 3 6 0 -1.820187 1.415158 -0.113756 4 6 0 -2.935199 0.697680 0.347473 5 6 0 -2.935185 -0.697734 0.347496 6 6 0 -1.820157 -1.415201 -0.113710 7 6 0 0.682914 -1.295318 -0.664550 8 6 0 0.682892 1.295309 -0.664610 9 1 0 -1.828864 2.503088 -0.114979 10 1 0 -3.801624 1.240806 0.723685 11 1 0 -3.801598 -1.240868 0.723724 12 1 0 -1.828807 -2.503132 -0.114900 13 16 0 1.631227 0.000021 0.142264 14 8 0 1.356365 0.000083 1.561582 15 8 0 3.010316 -0.000014 -0.277183 16 1 0 0.969752 1.442656 -1.721492 17 1 0 0.789123 2.293856 -0.208770 18 1 0 0.969786 -1.442704 -1.721425 19 1 0 0.789162 -2.293846 -0.208671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426113 0.000000 3 C 2.443070 1.390033 0.000000 4 C 2.788402 2.405243 1.403837 0.000000 5 C 2.405241 2.788409 2.433164 1.395414 0.000000 6 C 1.390032 2.443075 2.830359 2.433161 1.403836 7 C 1.495943 2.435646 3.730358 4.252878 3.804206 8 C 2.435647 1.495945 2.565776 3.804215 4.252888 9 H 3.435363 2.159236 1.087966 2.167334 3.418054 10 H 3.877294 3.390323 2.158193 1.089594 2.156427 11 H 3.390322 3.877301 3.417870 2.156427 1.089594 12 H 2.159235 3.435367 3.918299 3.418053 2.167335 13 S 2.508717 2.508716 3.739040 4.623968 4.623969 14 O 2.990612 2.990593 3.860010 4.514224 4.514239 15 O 3.770927 3.770942 5.036187 6.018813 6.018805 16 H 2.978344 2.180755 3.220145 4.481545 4.910246 17 H 3.362072 2.181960 2.754929 4.089958 4.809315 18 H 2.180754 2.978346 4.305337 4.910243 4.481541 19 H 2.181960 3.362072 4.535903 4.809302 4.089945 6 7 8 9 10 6 C 0.000000 7 C 2.565767 0.000000 8 C 3.730363 2.590628 0.000000 9 H 3.918299 4.586823 2.840729 0.000000 10 H 3.417867 5.335748 4.694807 2.487669 0.000000 11 H 2.158193 4.694797 5.335758 4.314199 2.481674 12 H 1.087966 2.840717 4.586825 5.006220 4.314198 13 S 3.739041 1.796705 1.796707 4.278288 5.602987 14 O 3.860042 2.662191 2.662162 4.384242 5.370877 15 O 5.036164 2.691592 2.691629 5.450641 6.995991 16 H 4.305334 2.948882 1.104989 3.396712 5.365227 17 H 4.535910 3.619557 1.102801 2.628008 4.801389 18 H 3.220137 1.104990 2.948878 5.097292 5.995510 19 H 2.754919 1.102801 3.619559 5.465658 5.868421 11 12 13 14 15 11 H 0.000000 12 H 2.487671 0.000000 13 S 5.602989 4.278287 0.000000 14 O 5.370899 4.384289 1.445687 0.000000 15 O 6.995978 5.450600 1.441466 2.473178 0.000000 16 H 5.995512 5.097285 2.447924 3.606808 2.886386 17 H 5.868436 5.465662 2.468612 2.952508 3.193779 18 H 5.365221 3.396697 2.447917 3.606828 2.886339 19 H 4.801376 2.627995 2.468613 2.952562 3.193725 16 17 18 19 16 H 0.000000 17 H 1.745136 0.000000 18 H 2.885360 4.035176 0.000000 19 H 4.035181 4.587702 1.745134 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3990501 0.7485461 0.6738422 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9300524547 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000377 0.000000 0.000412 Rot= 1.000000 0.000000 0.000142 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849400012590E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.90D-08 Max=1.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.05D-08 Max=1.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.21D-09 Max=4.88D-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 0.000276545 -0.000041470 0.002655231 2 6 0.000276598 0.000041137 0.002655003 3 6 -0.000469020 -0.000032728 0.000314918 4 6 -0.001744228 -0.000005125 -0.002817757 5 6 -0.001744431 0.000005509 -0.002817754 6 6 -0.000469403 0.000032788 0.000315119 7 6 -0.000065550 -0.001012608 0.002985154 8 6 -0.000065625 0.001012220 0.002984623 9 1 -0.000034618 -0.000002871 0.000038145 10 1 -0.000217001 -0.000009036 -0.000458142 11 1 -0.000217036 0.000009086 -0.000458148 12 1 -0.000034686 0.000002877 0.000038178 13 16 0.002393621 -0.000000069 -0.001783569 14 8 0.002366045 -0.000001117 -0.000633949 15 8 0.000032998 0.000001470 -0.004644767 16 1 -0.000112316 0.000373879 0.000318367 17 1 -0.000029785 -0.000061797 0.000495403 18 1 -0.000112318 -0.000373963 0.000318448 19 1 -0.000029790 0.000061817 0.000495498 ------------------------------------------------------------------- Cartesian Forces: Max 0.004644767 RMS 0.001289310 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 = 0.000000049 at pt 46 Maximum DWI gradient std dev = 0.005951136 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24390 NET REACTION COORDINATE UP TO THIS POINT = 6.58985 # 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 -0.684839 -0.713146 -0.493933 2 6 0 -0.684852 0.713117 -0.493960 3 6 0 -1.822149 1.415106 -0.112653 4 6 0 -2.942037 0.697602 0.336764 5 6 0 -2.942024 -0.697655 0.336786 6 6 0 -1.822120 -1.415150 -0.112607 7 6 0 0.682458 -1.298620 -0.653520 8 6 0 0.682436 1.298610 -0.653582 9 1 0 -1.830587 2.503053 -0.113188 10 1 0 -3.812502 1.240793 0.703427 11 1 0 -3.812478 -1.240852 0.703466 12 1 0 -1.830533 -2.503097 -0.113106 13 16 0 1.634673 0.000021 0.140101 14 8 0 1.364360 0.000080 1.560334 15 8 0 3.010432 -0.000010 -0.290295 16 1 0 0.965217 1.458254 -1.709651 17 1 0 0.787835 2.292680 -0.187044 18 1 0 0.965250 -1.458306 -1.709580 19 1 0 0.787874 -2.292669 -0.186940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426263 0.000000 3 C 2.443012 1.389831 0.000000 4 C 2.788406 2.405250 1.403901 0.000000 5 C 2.405248 2.788412 2.433080 1.395257 0.000000 6 C 1.389830 2.443016 2.830256 2.433077 1.403901 7 C 1.495911 2.437639 3.732279 4.254707 3.805094 8 C 2.437640 1.495913 2.564979 3.805102 4.254716 9 H 3.435352 2.159067 1.087980 2.167356 3.417938 10 H 3.877348 3.390335 2.158211 1.089591 2.156325 11 H 3.390334 3.877353 3.417832 2.156326 1.089590 12 H 2.159066 3.435355 3.918212 3.417937 2.167357 13 S 2.508135 2.508134 3.743792 4.633743 4.633745 14 O 2.987962 2.987945 3.867173 4.530863 4.530877 15 O 3.768960 3.768973 5.038646 6.025924 6.025917 16 H 2.985905 2.180793 3.212735 4.475828 4.909417 17 H 3.361240 2.181289 2.754575 4.090305 4.809194 18 H 2.180793 2.985908 4.310020 4.909416 4.475824 19 H 2.181289 3.361239 4.534902 4.809181 4.090293 6 7 8 9 10 6 C 0.000000 7 C 2.564972 0.000000 8 C 3.732284 2.597230 0.000000 9 H 3.918212 4.589126 2.838661 0.000000 10 H 3.417830 5.338032 4.695666 2.487598 0.000000 11 H 2.158211 4.695657 5.338042 4.314121 2.481646 12 H 1.087980 2.838650 4.589128 5.006150 4.314121 13 S 3.743794 1.795276 1.795278 4.282214 5.615031 14 O 3.867203 2.655704 2.655678 4.390130 5.391990 15 O 5.038627 2.690313 2.690346 5.452721 7.005677 16 H 4.310017 2.965758 1.104868 3.384792 5.356942 17 H 4.534909 3.623001 1.103151 2.627898 4.802343 18 H 3.212728 1.104868 2.965755 5.104659 5.994552 19 H 2.754567 1.103151 3.623003 5.464497 5.868694 11 12 13 14 15 11 H 0.000000 12 H 2.487600 0.000000 13 S 5.615034 4.282215 0.000000 14 O 5.392011 4.390175 1.445728 0.000000 15 O 7.005666 5.452686 1.441511 2.476768 0.000000 16 H 5.994554 5.104652 2.448714 3.602553 2.885137 17 H 5.868708 5.464502 2.465856 2.939681 3.194844 18 H 5.356936 3.384778 2.448707 3.602571 2.885094 19 H 4.802331 2.627887 2.465857 2.939728 3.194797 16 17 18 19 16 H 0.000000 17 H 1.745297 0.000000 18 H 2.916560 4.052097 0.000000 19 H 4.052101 4.585349 1.745295 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4059063 0.7473439 0.6718267 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8854829334 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000399 0.000000 0.000344 Rot= 1.000000 0.000000 0.000141 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.856149506017E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.67D-08 Max=1.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.02D-08 Max=1.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.19D-09 Max=4.76D-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 0.000112426 -0.000030331 0.002384361 2 6 0.000112459 0.000030055 0.002384157 3 6 -0.000561307 -0.000045568 0.000264560 4 6 -0.001736708 -0.000000851 -0.002695226 5 6 -0.001736867 0.000001175 -0.002695208 6 6 -0.000561612 0.000045628 0.000264775 7 6 -0.000139740 -0.000754741 0.002660202 8 6 -0.000139810 0.000754401 0.002659754 9 1 -0.000041058 -0.000004012 0.000038438 10 1 -0.000207007 -0.000008582 -0.000435445 11 1 -0.000207033 0.000008624 -0.000435448 12 1 -0.000041112 0.000004018 0.000038473 13 16 0.002345640 -0.000000075 -0.001242441 14 8 0.003064951 -0.000000980 -0.000244509 15 8 -0.000000863 0.000001294 -0.004332398 16 1 -0.000103417 0.000294079 0.000275974 17 1 -0.000027758 -0.000053748 0.000416928 18 1 -0.000103420 -0.000294153 0.000276043 19 1 -0.000027762 0.000053766 0.000417009 ------------------------------------------------------------------- Cartesian Forces: Max 0.004332398 RMS 0.001217588 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 = 0.000000033 at pt 35 Maximum DWI gradient std dev = 0.005242749 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24398 NET REACTION COORDINATE UP TO THIS POINT = 6.83382 # 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 -0.684550 -0.713190 -0.484543 2 6 0 -0.684563 0.713160 -0.484571 3 6 0 -1.824551 1.415017 -0.111711 4 6 0 -2.949213 0.697535 0.325870 5 6 0 -2.949201 -0.697587 0.325893 6 6 0 -1.824523 -1.415060 -0.111664 7 6 0 0.681720 -1.301253 -0.642975 8 6 0 0.681697 1.301241 -0.643039 9 1 0 -1.832707 2.502981 -0.111403 10 1 0 -3.823583 1.240805 0.682985 11 1 0 -3.823560 -1.240863 0.683024 12 1 0 -1.832655 -2.503024 -0.111320 13 16 0 1.638232 0.000021 0.138521 14 8 0 1.374700 0.000077 1.560052 15 8 0 3.010429 -0.000006 -0.303368 16 1 0 0.960672 1.471447 -1.698411 17 1 0 0.786522 2.291388 -0.167434 18 1 0 0.960706 -1.471503 -1.698338 19 1 0 0.786561 -2.291377 -0.167327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426350 0.000000 3 C 2.442922 1.389676 0.000000 4 C 2.788479 2.405349 1.403967 0.000000 5 C 2.405347 2.788484 2.432988 1.395121 0.000000 6 C 1.389676 2.442926 2.830076 2.432986 1.403967 7 C 1.495865 2.439197 3.733866 4.256465 3.806140 8 C 2.439198 1.495867 2.564475 3.806147 4.256473 9 H 3.435295 2.158923 1.087995 2.167356 3.417809 10 H 3.877467 3.390434 2.158245 1.089585 2.156252 11 H 3.390433 3.877472 3.417797 2.156252 1.089585 12 H 2.158922 3.435298 3.918049 3.417808 2.167356 13 S 2.508424 2.508423 3.749092 4.643951 4.643953 14 O 2.988249 2.988233 3.877119 4.550372 4.550385 15 O 3.767535 3.767546 5.041433 6.033228 6.033222 16 H 2.992135 2.180643 3.205974 4.470331 4.908118 17 H 3.360372 2.180704 2.754783 4.091386 4.809674 18 H 2.180643 2.992138 4.313587 4.908117 4.470328 19 H 2.180704 3.360371 4.534132 4.809662 4.091375 6 7 8 9 10 6 C 0.000000 7 C 2.564468 0.000000 8 C 3.733871 2.602494 0.000000 9 H 3.918049 4.590981 2.837083 0.000000 10 H 3.417795 5.340223 4.696758 2.487515 0.000000 11 H 2.158245 4.696751 5.340232 4.314044 2.481668 12 H 1.087995 2.837074 4.590983 5.006005 4.314043 13 S 3.749095 1.794147 1.794149 4.286570 5.627380 14 O 3.877148 2.650851 2.650828 4.398380 5.415792 15 O 5.041417 2.689138 2.689166 5.455067 7.015427 16 H 4.313583 2.979870 1.104811 3.374258 5.349144 17 H 4.534140 3.625493 1.103440 2.628358 4.804165 18 H 3.205967 1.104812 2.979868 5.110581 5.993057 19 H 2.754776 1.103440 3.625494 5.463475 5.869648 11 12 13 14 15 11 H 0.000000 12 H 2.487516 0.000000 13 S 5.627383 4.286573 0.000000 14 O 5.415812 4.398423 1.445752 0.000000 15 O 7.015418 5.455038 1.441593 2.479505 0.000000 16 H 5.993057 5.110573 2.449184 3.599157 2.883196 17 H 5.869662 5.463481 2.463612 2.929210 3.196049 18 H 5.349138 3.374245 2.449178 3.599173 2.883159 19 H 4.804154 2.628350 2.463613 2.929250 3.196009 16 17 18 19 16 H 0.000000 17 H 1.745429 0.000000 18 H 2.942950 4.066123 0.000000 19 H 4.066126 4.582766 1.745427 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4122591 0.7457993 0.6696908 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8179806569 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000412 0.000000 0.000281 Rot= 1.000000 0.000000 0.000139 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.862499717572E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.70D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.53D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.43D-08 Max=1.49D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.99D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.17D-09 Max=4.66D-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 -0.000004753 -0.000021553 0.002174289 2 6 -0.000004732 0.000021327 0.002174107 3 6 -0.000624838 -0.000051032 0.000205553 4 6 -0.001700756 0.000002279 -0.002580499 5 6 -0.001700876 -0.000002012 -0.002580464 6 6 -0.000625077 0.000051085 0.000205777 7 6 -0.000192555 -0.000568976 0.002421317 8 6 -0.000192618 0.000568692 0.002420946 9 1 -0.000046482 -0.000004531 0.000033988 10 1 -0.000196514 -0.000008088 -0.000413689 11 1 -0.000196535 0.000008121 -0.000413689 12 1 -0.000046526 0.000004536 0.000034025 13 16 0.002267386 -0.000000071 -0.000838136 14 8 0.003563257 -0.000000852 0.000030905 15 8 -0.000053806 0.000001121 -0.004082318 16 1 -0.000095645 0.000236435 0.000243793 17 1 -0.000026638 -0.000046715 0.000360088 18 1 -0.000095648 -0.000236498 0.000243851 19 1 -0.000026641 0.000046730 0.000360157 ------------------------------------------------------------------- Cartesian Forces: Max 0.004082318 RMS 0.001169980 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 = 0.000000022 at pt 35 Maximum DWI gradient std dev = 0.004598330 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24406 NET REACTION COORDINATE UP TO THIS POINT = 7.07789 # 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 -0.684669 -0.713208 -0.475519 2 6 0 -0.684682 0.713177 -0.475548 3 6 0 -1.827288 1.414906 -0.110981 4 6 0 -2.956531 0.697479 0.314941 5 6 0 -2.956519 -0.697530 0.314964 6 6 0 -1.827261 -1.414949 -0.110932 7 6 0 0.680761 -1.303359 -0.632835 8 6 0 0.680738 1.303346 -0.632900 9 1 0 -1.835170 2.502887 -0.109826 10 1 0 -3.834626 1.240832 0.662643 11 1 0 -3.834604 -1.240888 0.662682 12 1 0 -1.835120 -2.502929 -0.109741 13 16 0 1.641816 0.000020 0.137423 14 8 0 1.386860 0.000074 1.560520 15 8 0 3.010247 -0.000003 -0.316338 16 1 0 0.956186 1.482724 -1.687676 17 1 0 0.785169 2.290033 -0.149522 18 1 0 0.956220 -1.482783 -1.687601 19 1 0 0.785209 -2.290022 -0.149411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426384 0.000000 3 C 2.442813 1.389562 0.000000 4 C 2.788588 2.405497 1.404031 0.000000 5 C 2.405496 2.788592 2.432895 1.395008 0.000000 6 C 1.389562 2.442816 2.829855 2.432893 1.404030 7 C 1.495803 2.440408 3.735185 4.258113 3.807251 8 C 2.440409 1.495805 2.564184 3.807257 4.258120 9 H 3.435207 2.158804 1.088010 2.167343 3.417680 10 H 3.877617 3.390582 2.158287 1.089578 2.156200 11 H 3.390581 3.877621 3.417765 2.156201 1.089578 12 H 2.158804 3.435209 3.917844 3.417679 2.167343 13 S 2.509367 2.509366 3.754768 4.654326 4.654329 14 O 2.990896 2.990882 3.889269 4.571968 4.571980 15 O 3.766484 3.766493 5.044391 6.040483 6.040478 16 H 2.997306 2.180345 3.199733 4.465024 4.906458 17 H 3.359487 2.180191 2.755406 4.092955 4.810562 18 H 2.180345 2.997310 4.316277 4.906458 4.465021 19 H 2.180191 3.359486 4.533554 4.810551 4.092945 6 7 8 9 10 6 C 0.000000 7 C 2.564178 0.000000 8 C 3.735189 2.606705 0.000000 9 H 3.917844 4.592489 2.835894 0.000000 10 H 3.417763 5.342274 4.697963 2.487432 0.000000 11 H 2.158287 4.697956 5.342282 4.313972 2.481720 12 H 1.088009 2.835887 4.592491 5.005816 4.313972 13 S 3.754772 1.793243 1.793244 4.291258 5.639759 14 O 3.889296 2.647323 2.647304 4.408583 5.441469 15 O 5.044378 2.688012 2.688036 5.457579 7.024981 16 H 4.316272 2.991790 1.104808 3.364819 5.341759 17 H 4.533561 3.627253 1.103681 2.629269 4.806552 18 H 3.199726 1.104808 2.991789 5.115348 5.991154 19 H 2.755400 1.103681 3.627254 5.462593 5.871051 11 12 13 14 15 11 H 0.000000 12 H 2.487433 0.000000 13 S 5.639763 4.291262 0.000000 14 O 5.441488 4.408623 1.445755 0.000000 15 O 7.024974 5.457555 1.441701 2.481528 0.000000 16 H 5.991153 5.115340 2.449385 3.596458 2.880662 17 H 5.871064 5.462599 2.461776 2.920648 3.197353 18 H 5.341754 3.364805 2.449380 3.596471 2.880629 19 H 4.806542 2.629263 2.461776 2.920683 3.197319 16 17 18 19 16 H 0.000000 17 H 1.745541 0.000000 18 H 2.965507 4.077878 0.000000 19 H 4.077880 4.580055 1.745539 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4181235 0.7440167 0.6674930 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7338352551 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000418 0.000000 0.000232 Rot= 1.000000 0.000000 0.000136 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.868565735108E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.62D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.91D-07 Max=5.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.20D-08 Max=1.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.95D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.14D-09 Max=4.57D-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 -0.000086336 -0.000014745 0.002008189 2 6 -0.000086323 0.000014564 0.002008028 3 6 -0.000664726 -0.000052746 0.000146574 4 6 -0.001647540 0.000004539 -0.002474265 5 6 -0.001647629 -0.000004325 -0.002474213 6 6 -0.000664913 0.000052792 0.000146802 7 6 -0.000228481 -0.000439181 0.002248512 8 6 -0.000228536 0.000438952 0.002248213 9 1 -0.000050538 -0.000004681 0.000027514 10 1 -0.000186069 -0.000007555 -0.000393337 11 1 -0.000186084 0.000007582 -0.000393333 12 1 -0.000050573 0.000004686 0.000027551 13 16 0.002177569 -0.000000064 -0.000540331 14 8 0.003895451 -0.000000733 0.000216620 15 8 -0.000114934 0.000000956 -0.003883694 16 1 -0.000088878 0.000195983 0.000220715 17 1 -0.000026289 -0.000041538 0.000319819 18 1 -0.000088880 -0.000196035 0.000220762 19 1 -0.000026291 0.000041552 0.000319875 ------------------------------------------------------------------- Cartesian Forces: Max 0.003895451 RMS 0.001134951 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 = 0.000000014 at pt 47 Maximum DWI gradient std dev = 0.004127076 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24414 NET REACTION COORDINATE UP TO THIS POINT = 7.32202 # 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 -0.685095 -0.713203 -0.466826 2 6 0 -0.685108 0.713172 -0.466855 3 6 0 -1.830267 1.414785 -0.110477 4 6 0 -2.963860 0.697433 0.304057 5 6 0 -2.963848 -0.697483 0.304080 6 6 0 -1.830241 -1.414827 -0.110427 7 6 0 0.679639 -1.305076 -0.622988 8 6 0 0.679616 1.305062 -0.623054 9 1 0 -1.837908 2.502780 -0.108551 10 1 0 -3.845487 1.240868 0.642548 11 1 0 -3.845466 -1.240923 0.642587 12 1 0 -1.837860 -2.502822 -0.108464 13 16 0 1.645377 0.000020 0.136705 14 8 0 1.400369 0.000072 1.561533 15 8 0 3.009854 0.000000 -0.329199 16 1 0 0.951799 1.492591 -1.677299 17 1 0 0.783762 2.288636 -0.132847 18 1 0 0.951833 -1.492652 -1.677223 19 1 0 0.783801 -2.288624 -0.132733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426375 0.000000 3 C 2.442691 1.389481 0.000000 4 C 2.788714 2.405673 1.404088 0.000000 5 C 2.405672 2.788717 2.432804 1.394916 0.000000 6 C 1.389481 2.442693 2.829612 2.432803 1.404088 7 C 1.495727 2.441359 3.736300 4.259640 3.808362 8 C 2.441360 1.495728 2.564037 3.808367 4.259647 9 H 3.435096 2.158710 1.088023 2.167323 3.417555 10 H 3.877781 3.390758 2.158334 1.089571 2.156166 11 H 3.390757 3.877785 3.417735 2.156167 1.089571 12 H 2.158709 3.435098 3.917615 3.417555 2.167323 13 S 2.510785 2.510783 3.760687 4.664703 4.664706 14 O 2.995357 2.995344 3.903081 4.595003 4.595015 15 O 3.765667 3.765675 5.047399 6.047535 6.047532 16 H 3.001699 2.179939 3.193882 4.459869 4.904547 17 H 3.358589 2.179731 2.756313 4.094811 4.811693 18 H 2.179939 3.001703 4.318329 4.904548 4.459866 19 H 2.179730 3.358587 4.533110 4.811682 4.094803 6 7 8 9 10 6 C 0.000000 7 C 2.564032 0.000000 8 C 3.736304 2.610138 0.000000 9 H 3.917615 4.593741 2.834990 0.000000 10 H 3.417734 5.344172 4.699194 2.487357 0.000000 11 H 2.158334 4.699188 5.344179 4.313909 2.481791 12 H 1.088023 2.834984 4.593742 5.005602 4.313908 13 S 3.760690 1.792501 1.792502 4.296188 5.652006 14 O 3.903106 2.644806 2.644789 4.420313 5.468374 15 O 5.047388 2.686901 2.686922 5.460164 7.034185 16 H 4.318323 3.002096 1.104846 3.356176 5.334699 17 H 4.533117 3.628477 1.103887 2.630514 4.809262 18 H 3.193876 1.104846 3.002095 5.119264 5.988969 19 H 2.756308 1.103887 3.628477 5.461822 5.872707 11 12 13 14 15 11 H 0.000000 12 H 2.487358 0.000000 13 S 5.652010 4.296193 0.000000 14 O 5.468393 4.420351 1.445740 0.000000 15 O 7.034179 5.460145 1.441826 2.483005 0.000000 16 H 5.988967 5.119255 2.449373 3.594282 2.877637 17 H 5.872720 5.461828 2.460244 2.913529 3.198733 18 H 5.334694 3.356163 2.449369 3.594294 2.877609 19 H 4.809253 2.630509 2.460245 2.913559 3.198705 16 17 18 19 16 H 0.000000 17 H 1.745639 0.000000 18 H 2.985243 4.087968 0.000000 19 H 4.087969 4.577260 1.745638 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4235505 0.7420807 0.6652736 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6382968936 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000419 0.000000 0.000197 Rot= 1.000000 0.000000 0.000133 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.874412943427E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.38D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.90D-07 Max=5.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.97D-08 Max=1.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.92D-08 Max=2.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.12D-09 Max=4.49D-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 -0.000141998 -0.000009553 0.001873539 2 6 -0.000141991 0.000009411 0.001873399 3 6 -0.000686255 -0.000052783 0.000092380 4 6 -0.001584665 0.000006190 -0.002376423 5 6 -0.001584728 -0.000006024 -0.002376356 6 6 -0.000686399 0.000052820 0.000092610 7 6 -0.000251717 -0.000350268 0.002123524 8 6 -0.000251767 0.000350091 0.002123286 9 1 -0.000053235 -0.000004654 0.000020630 10 1 -0.000175879 -0.000007034 -0.000374608 11 1 -0.000175890 0.000007053 -0.000374600 12 1 -0.000053263 0.000004658 0.000020667 13 16 0.002084894 -0.000000056 -0.000323068 14 8 0.004100091 -0.000000629 0.000335530 15 8 -0.000178444 0.000000806 -0.003723265 16 1 -0.000082920 0.000168134 0.000204715 17 1 -0.000026455 -0.000038118 0.000291621 18 1 -0.000082923 -0.000168176 0.000204753 19 1 -0.000026456 0.000038129 0.000291666 ------------------------------------------------------------------- Cartesian Forces: Max 0.004100091 RMS 0.001105636 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 = 0.000000010 at pt 71 Maximum DWI gradient std dev = 0.003821066 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24418 NET REACTION COORDINATE UP TO THIS POINT = 7.56620 # 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 -0.685747 -0.713182 -0.458418 2 6 0 -0.685760 0.713149 -0.458448 3 6 0 -1.833415 1.414657 -0.110189 4 6 0 -2.971120 0.697395 0.293253 5 6 0 -2.971109 -0.697445 0.293277 6 6 0 -1.833389 -1.414699 -0.110138 7 6 0 0.678397 -1.306518 -0.613328 8 6 0 0.678373 1.306504 -0.613395 9 1 0 -1.840856 2.502665 -0.107605 10 1 0 -3.856091 1.240909 0.622752 11 1 0 -3.856071 -1.240963 0.622792 12 1 0 -1.840810 -2.502707 -0.107516 13 16 0 1.648892 0.000020 0.136280 14 8 0 1.414855 0.000070 1.562923 15 8 0 3.009235 0.000003 -0.341972 16 1 0 0.947533 1.501480 -1.667136 17 1 0 0.782287 2.287199 -0.117005 18 1 0 0.947567 -1.501543 -1.667058 19 1 0 0.782326 -2.287187 -0.116888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426331 0.000000 3 C 2.442561 1.389428 0.000000 4 C 2.788847 2.405863 1.404138 0.000000 5 C 2.405862 2.788850 2.432716 1.394840 0.000000 6 C 1.389428 2.442563 2.829356 2.432715 1.404138 7 C 1.495638 2.442124 3.737264 4.261048 3.809434 8 C 2.442124 1.495639 2.563980 3.809439 4.261054 9 H 3.434970 2.158635 1.088036 2.167298 3.417437 10 H 3.877949 3.390948 2.158382 1.089564 2.156146 11 H 3.390947 3.877952 3.417706 2.156147 1.089564 12 H 2.158635 3.434971 3.917372 3.417437 2.167298 13 S 2.512541 2.512539 3.766750 4.674985 4.674988 14 O 3.001179 3.001167 3.918113 4.618994 4.619005 15 O 3.764981 3.764987 5.050368 6.054297 6.054294 16 H 3.005550 2.179458 3.188306 4.454832 4.902473 17 H 3.357674 2.179307 2.757403 4.096810 4.812942 18 H 2.179458 3.005555 4.319945 4.902475 4.454829 19 H 2.179306 3.357672 4.532747 4.812932 4.096803 6 7 8 9 10 6 C 0.000000 7 C 2.563976 0.000000 8 C 3.737267 2.613022 0.000000 9 H 3.917372 4.594809 2.834280 0.000000 10 H 3.417705 5.345920 4.700397 2.487292 0.000000 11 H 2.158382 4.700392 5.345926 4.313852 2.481873 12 H 1.088036 2.834275 4.594811 5.005372 4.313852 13 S 3.766754 1.791875 1.791875 4.301285 5.664036 14 O 3.918137 2.643030 2.643016 4.433204 5.496042 15 O 5.050360 2.685784 2.685802 5.462749 7.042957 16 H 4.319939 3.011279 1.104914 3.348078 5.327879 17 H 4.532754 3.629316 1.104068 2.631995 4.812122 18 H 3.188300 1.104914 3.011279 5.122586 5.986603 19 H 2.757399 1.104068 3.629317 5.461123 5.874475 11 12 13 14 15 11 H 0.000000 12 H 2.487293 0.000000 13 S 5.664040 4.301290 0.000000 14 O 5.496060 4.433239 1.445712 0.000000 15 O 7.042953 5.462733 1.441963 2.484083 0.000000 16 H 5.986600 5.122576 2.449203 3.592478 2.874214 17 H 5.874487 5.461129 2.458932 2.907449 3.200184 18 H 5.327875 3.348066 2.449199 3.592489 2.874189 19 H 4.812114 2.631992 2.458932 2.907474 3.200159 16 17 18 19 16 H 0.000000 17 H 1.745729 0.000000 18 H 3.003023 4.096896 0.000000 19 H 4.096897 4.574387 1.745728 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4286005 0.7400530 0.6630584 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5353449867 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000416 0.000000 0.000174 Rot= 1.000000 0.000000 0.000131 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.880076741879E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.19D-04 Max=6.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.34D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.89D-07 Max=5.66D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.74D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.89D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.09D-09 Max=4.42D-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 -0.000179212 -0.000005648 0.001761533 2 6 -0.000179208 0.000005541 0.001761409 3 6 -0.000694012 -0.000052155 0.000044985 4 6 -0.001517010 0.000007405 -0.002286355 5 6 -0.001517052 -0.000007282 -0.002286276 6 6 -0.000694119 0.000052186 0.000045211 7 6 -0.000265778 -0.000290071 0.002031693 8 6 -0.000265821 0.000289940 0.002031510 9 1 -0.000054750 -0.000004553 0.000014179 10 1 -0.000166023 -0.000006560 -0.000357505 11 1 -0.000166032 0.000006574 -0.000357494 12 1 -0.000054771 0.000004556 0.000014215 13 16 0.001993023 -0.000000049 -0.000165473 14 8 0.004211072 -0.000000536 0.000406301 15 8 -0.000241289 0.000000673 -0.003589377 16 1 -0.000077613 0.000149193 0.000193778 17 1 -0.000026895 -0.000036042 0.000271911 18 1 -0.000077616 -0.000149224 0.000193809 19 1 -0.000026895 0.000036053 0.000271946 ------------------------------------------------------------------- Cartesian Forces: Max 0.004211072 RMS 0.001078538 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 = 0.000000008 at pt 72 Maximum DWI gradient std dev = 0.003634379 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 7.81041 # 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 -0.686563 -0.713146 -0.450251 2 6 0 -0.686576 0.713113 -0.450282 3 6 0 -1.836673 1.414525 -0.110099 4 6 0 -2.978268 0.697366 0.282538 5 6 0 -2.978257 -0.697415 0.282562 6 6 0 -1.836648 -1.414567 -0.110047 7 6 0 0.677068 -1.307774 -0.603766 8 6 0 0.677044 1.307759 -0.603834 9 1 0 -1.843956 2.502545 -0.106975 10 1 0 -3.866406 1.240954 0.603257 11 1 0 -3.866385 -1.241007 0.603297 12 1 0 -1.843910 -2.502587 -0.106884 13 16 0 1.652347 0.000020 0.136077 14 8 0 1.430045 0.000068 1.564557 15 8 0 3.008380 0.000005 -0.354685 16 1 0 0.943397 1.509729 -1.657065 17 1 0 0.780738 2.285720 -0.101674 18 1 0 0.943430 -1.509794 -1.656985 19 1 0 0.780777 -2.285708 -0.101556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426260 0.000000 3 C 2.442425 1.389398 0.000000 4 C 2.788985 2.406060 1.404180 0.000000 5 C 2.406059 2.788987 2.432629 1.394780 0.000000 6 C 1.389397 2.442427 2.829092 2.432628 1.404179 7 C 1.495540 2.442758 3.738116 4.262347 3.810448 8 C 2.442759 1.495541 2.563971 3.810452 4.262352 9 H 3.434831 2.158576 1.088049 2.167269 3.417326 10 H 3.878116 3.391146 2.158429 1.089558 2.156137 11 H 3.391146 3.878119 3.417677 2.156137 1.089558 12 H 2.158576 3.434832 3.917120 3.417325 2.167269 13 S 2.514535 2.514533 3.772888 4.685119 4.685121 14 O 3.008015 3.008005 3.934031 4.643600 4.643610 15 O 3.764348 3.764354 5.053239 6.060719 6.060717 16 H 3.009043 2.178929 3.182916 4.449882 4.900306 17 H 3.356736 2.178905 2.758603 4.098855 4.814226 18 H 2.178929 3.009048 4.321281 4.900308 4.449880 19 H 2.178905 3.356734 4.532421 4.814216 4.098848 6 7 8 9 10 6 C 0.000000 7 C 2.563968 0.000000 8 C 3.738119 2.615533 0.000000 9 H 3.917120 4.595747 2.833694 0.000000 10 H 3.417676 5.347529 4.701539 2.487236 0.000000 11 H 2.158429 4.701534 5.347535 4.313802 2.481961 12 H 1.088049 2.833690 4.595749 5.005132 4.313802 13 S 3.772893 1.791330 1.791330 4.306488 5.675809 14 O 3.934053 2.641789 2.641777 4.446964 5.524154 15 O 5.053232 2.684649 2.684664 5.465275 7.051261 16 H 4.321275 3.019718 1.105003 3.340329 5.321230 17 H 4.532428 3.629882 1.104230 2.633640 4.815019 18 H 3.182911 1.105003 3.019718 5.125516 5.984131 19 H 2.758600 1.104230 3.629883 5.460459 5.876258 11 12 13 14 15 11 H 0.000000 12 H 2.487237 0.000000 13 S 5.675813 4.306493 0.000000 14 O 5.524171 4.446997 1.445674 0.000000 15 O 7.051258 5.465262 1.442107 2.484881 0.000000 16 H 5.984128 5.125507 2.448916 3.590926 2.870473 17 H 5.876270 5.460466 2.457774 2.902091 3.201702 18 H 5.321226 3.340317 2.448912 3.590935 2.870452 19 H 4.815012 2.633638 2.457775 2.902112 3.201682 16 17 18 19 16 H 0.000000 17 H 1.745812 0.000000 18 H 3.019523 4.105044 0.000000 19 H 4.105045 4.571428 1.745812 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4333299 0.7379773 0.6608637 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4278512758 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000412 0.000000 0.000160 Rot= 1.000000 0.000000 0.000129 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.885576148746E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.21D-04 Max=6.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.30D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=5.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.52D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.86D-08 Max=2.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.07D-09 Max=4.35D-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 -0.000203459 -0.000002741 0.001666103 2 6 -0.000203460 0.000002664 0.001665996 3 6 -0.000691727 -0.000051299 0.000004841 4 6 -0.001447576 0.000008354 -0.002203169 5 6 -0.001447601 -0.000008266 -0.002203080 6 6 -0.000691804 0.000051323 0.000005063 7 6 -0.000273304 -0.000249596 0.001962122 8 6 -0.000273340 0.000249505 0.001961984 9 1 -0.000055307 -0.000004439 0.000008499 10 1 -0.000156555 -0.000006147 -0.000341929 11 1 -0.000156560 0.000006156 -0.000341916 12 1 -0.000055323 0.000004441 0.000008534 13 16 0.001903488 -0.000000039 -0.000051598 14 8 0.004255045 -0.000000457 0.000443029 15 8 -0.000301964 0.000000554 -0.003473100 16 1 -0.000072828 0.000136353 0.000186295 17 1 -0.000027449 -0.000034925 0.000257990 18 1 -0.000072830 -0.000136376 0.000186319 19 1 -0.000027448 0.000034935 0.000258016 ------------------------------------------------------------------- Cartesian Forces: Max 0.004255045 RMS 0.001052093 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 = 0.000000006 at pt 73 Maximum DWI gradient std dev = 0.003530776 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 8.05462 # 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 -0.687499 -0.713100 -0.442285 2 6 0 -0.687512 0.713067 -0.442316 3 6 0 -1.840000 1.414390 -0.110184 4 6 0 -2.985278 0.697342 0.271908 5 6 0 -2.985267 -0.697391 0.271932 6 6 0 -1.839975 -1.414432 -0.110131 7 6 0 0.675676 -1.308907 -0.594236 8 6 0 0.675653 1.308891 -0.594305 9 1 0 -1.847160 2.502421 -0.106632 10 1 0 -3.876420 1.241000 0.584039 11 1 0 -3.876400 -1.241053 0.584081 12 1 0 -1.847115 -2.502463 -0.106539 13 16 0 1.655737 0.000020 0.136043 14 8 0 1.445741 0.000067 1.566340 15 8 0 3.007286 0.000007 -0.367361 16 1 0 0.939388 1.517584 -1.646993 17 1 0 0.779111 2.284191 -0.086620 18 1 0 0.939422 -1.517650 -1.646912 19 1 0 0.779151 -2.284179 -0.086500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426166 0.000000 3 C 2.442286 1.389387 0.000000 4 C 2.789123 2.406261 1.404213 0.000000 5 C 2.406261 2.789125 2.432543 1.394733 0.000000 6 C 1.389387 2.442288 2.828822 2.432542 1.404213 7 C 1.495434 2.443305 3.738887 4.263546 3.811391 8 C 2.443305 1.495435 2.563984 3.811395 4.263551 9 H 3.434683 2.158531 1.088060 2.167237 3.417220 10 H 3.878281 3.391350 2.158475 1.089552 2.156136 11 H 3.391350 3.878283 3.417646 2.156136 1.089552 12 H 2.158531 3.434684 3.916861 3.417220 2.167237 13 S 2.516696 2.516694 3.779054 4.695076 4.695079 14 O 3.015608 3.015599 3.950587 4.668584 4.668594 15 O 3.763718 3.763722 5.055967 6.066776 6.066775 16 H 3.012313 2.178370 3.177645 4.444995 4.898092 17 H 3.355771 2.178517 2.759865 4.100886 4.815489 18 H 2.178371 3.012318 4.322451 4.898094 4.444994 19 H 2.178517 3.355769 4.532099 4.815480 4.100879 6 7 8 9 10 6 C 0.000000 7 C 2.563981 0.000000 8 C 3.738890 2.617798 0.000000 9 H 3.916861 4.596594 2.833182 0.000000 10 H 3.417645 5.349013 4.702602 2.487188 0.000000 11 H 2.158475 4.702599 5.349018 4.313756 2.482053 12 H 1.088060 2.833179 4.596596 5.004884 4.313756 13 S 3.779058 1.790842 1.790842 4.311750 5.687310 14 O 3.950606 2.640928 2.640917 4.461368 5.552497 15 O 5.055962 2.683492 2.683505 5.467696 7.059082 16 H 4.322444 3.027687 1.105107 3.332786 5.314698 17 H 4.532106 3.630252 1.104381 2.635398 4.817884 18 H 3.177640 1.105107 3.027688 5.128204 5.981607 19 H 2.759862 1.104381 3.630252 5.459803 5.877997 11 12 13 14 15 11 H 0.000000 12 H 2.487189 0.000000 13 S 5.687314 4.311756 0.000000 14 O 5.552513 4.461399 1.445631 0.000000 15 O 7.059080 5.467686 1.442256 2.485483 0.000000 16 H 5.981604 5.128194 2.448545 3.589535 2.866479 17 H 5.878007 5.459810 2.456723 2.897222 3.203292 18 H 5.314694 3.332775 2.448542 3.589542 2.866461 19 H 4.817878 2.635398 2.456724 2.897240 3.203275 16 17 18 19 16 H 0.000000 17 H 1.745892 0.000000 18 H 3.035235 4.112689 0.000000 19 H 4.112689 4.568370 1.745891 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4377861 0.7358835 0.6586991 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3178424687 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000407 0.000000 0.000154 Rot= 1.000000 0.000000 0.000128 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.890921722256E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.25D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=5.34D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.40D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.82D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.04D-09 Max=4.28D-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 -0.000218629 -0.000000605 0.001583057 2 6 -0.000218632 0.000000554 0.001582963 3 6 -0.000682233 -0.000050384 -0.000028446 4 6 -0.001378240 0.000009099 -0.002125935 5 6 -0.001378251 -0.000009044 -0.002125839 6 6 -0.000682285 0.000050401 -0.000028232 7 6 -0.000276253 -0.000222377 0.001907061 8 6 -0.000276286 0.000222322 0.001906961 9 1 -0.000055121 -0.000004326 0.000003696 10 1 -0.000147491 -0.000005798 -0.000327702 11 1 -0.000147494 0.000005803 -0.000327688 12 1 -0.000055132 0.000004328 0.000003729 13 16 0.001816817 -0.000000033 0.000030492 14 8 0.004251798 -0.000000388 0.000455996 15 8 -0.000359587 0.000000452 -0.003368164 16 1 -0.000068493 0.000127617 0.000181088 17 1 -0.000027997 -0.000034459 0.000247918 18 1 -0.000068496 -0.000127633 0.000181107 19 1 -0.000027995 0.000034469 0.000247937 ------------------------------------------------------------------- Cartesian Forces: Max 0.004251798 RMS 0.001025707 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 = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003484194 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 8.29885 # 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 -0.688522 -0.713044 -0.434487 2 6 0 -0.688535 0.713011 -0.434518 3 6 0 -1.843364 1.414253 -0.110421 4 6 0 -2.992138 0.697324 0.261352 5 6 0 -2.992127 -0.697372 0.261376 6 6 0 -1.843340 -1.414295 -0.110367 7 6 0 0.674239 -1.309961 -0.584692 8 6 0 0.674215 1.309945 -0.584761 9 1 0 -1.850430 2.502294 -0.106541 10 1 0 -3.886136 1.241047 0.565068 11 1 0 -3.886117 -1.241100 0.565111 12 1 0 -1.850386 -2.502336 -0.106446 13 16 0 1.659060 0.000020 0.136137 14 8 0 1.461804 0.000065 1.568200 15 8 0 3.005954 0.000008 -0.380017 16 1 0 0.935503 1.525220 -1.636854 17 1 0 0.777409 2.282605 -0.071676 18 1 0 0.935537 -1.525287 -1.636772 19 1 0 0.777449 -2.282592 -0.071555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426055 0.000000 3 C 2.442145 1.389392 0.000000 4 C 2.789261 2.406464 1.404238 0.000000 5 C 2.406464 2.789263 2.432457 1.394696 0.000000 6 C 1.389392 2.442146 2.828547 2.432456 1.404238 7 C 1.495322 2.443792 3.739599 4.264658 3.812262 8 C 2.443792 1.495323 2.563998 3.812265 4.264661 9 H 3.434528 2.158496 1.088072 2.167201 3.417119 10 H 3.878443 3.391556 2.158519 1.089547 2.156143 11 H 3.391556 3.878445 3.417613 2.156143 1.089547 12 H 2.158496 3.434529 3.916597 3.417118 2.167201 13 S 2.518970 2.518968 3.785210 4.704844 4.704846 14 O 3.023769 3.023760 3.967598 4.693785 4.693794 15 O 3.763052 3.763056 5.058524 6.072456 6.072454 16 H 3.015455 2.177796 3.172446 4.440154 4.895863 17 H 3.354773 2.178135 2.761158 4.102866 4.816699 18 H 2.177796 3.015460 4.323532 4.895866 4.440152 19 H 2.178134 3.354771 4.531758 4.816691 4.102861 6 7 8 9 10 6 C 0.000000 7 C 2.563996 0.000000 8 C 3.739601 2.619906 0.000000 9 H 3.916597 4.597377 2.832707 0.000000 10 H 3.417612 5.350385 4.703580 2.487147 0.000000 11 H 2.158519 4.703577 5.350389 4.313715 2.482147 12 H 1.088072 2.832704 4.597378 5.004631 4.313714 13 S 3.785215 1.790395 1.790395 4.317035 5.698538 14 O 3.967616 2.640335 2.640326 4.476249 5.580930 15 O 5.058519 2.682313 2.682324 5.469981 7.066419 16 H 4.323526 3.035383 1.105221 3.325351 5.308241 17 H 4.531765 3.630477 1.104524 2.637237 4.820679 18 H 3.172442 1.105222 3.035384 5.130753 5.979067 19 H 2.761155 1.104524 3.630477 5.459131 5.879656 11 12 13 14 15 11 H 0.000000 12 H 2.487148 0.000000 13 S 5.698542 4.317041 0.000000 14 O 5.580944 4.476277 1.445584 0.000000 15 O 7.066417 5.469973 1.442408 2.485950 0.000000 16 H 5.979063 5.130744 2.448114 3.588239 2.862285 17 H 5.879665 5.459137 2.455746 2.892676 3.204955 18 H 5.308238 3.325340 2.448112 3.588245 2.862270 19 H 4.820673 2.637237 2.455747 2.892691 3.204942 16 17 18 19 16 H 0.000000 17 H 1.745970 0.000000 18 H 3.050506 4.120021 0.000000 19 H 4.120021 4.565198 1.745969 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4420069 0.7337917 0.6565707 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2067345662 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000401 0.000000 0.000153 Rot= 1.000000 0.000000 0.000127 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.896119761688E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.24D-04 Max=6.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.20D-06 Max=8.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=5.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.37D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.79D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.01D-09 Max=4.21D-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 -0.000227461 0.000000932 0.001509454 2 6 -0.000227466 -0.000000961 0.001509372 3 6 -0.000667664 -0.000049460 -0.000055617 4 6 -0.001310129 0.000009686 -0.002053759 5 6 -0.001310129 -0.000009657 -0.002053661 6 6 -0.000667696 0.000049473 -0.000055411 7 6 -0.000276012 -0.000203933 0.001861178 8 6 -0.000276040 0.000203909 0.001861110 9 1 -0.000054377 -0.000004221 -0.000000264 10 1 -0.000138841 -0.000005508 -0.000314644 11 1 -0.000138844 0.000005509 -0.000314629 12 1 -0.000054385 0.000004223 -0.000000232 13 16 0.001733204 -0.000000027 0.000089507 14 8 0.004215602 -0.000000328 0.000452546 15 8 -0.000413710 0.000000365 -0.003270324 16 1 -0.000064554 0.000121575 0.000177343 17 1 -0.000028473 -0.000034430 0.000240330 18 1 -0.000064556 -0.000121585 0.000177358 19 1 -0.000028471 0.000034440 0.000240343 ------------------------------------------------------------------- Cartesian Forces: Max 0.004215602 RMS 0.000999225 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 = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003478707 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 8.54308 # 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 -0.689608 -0.712982 -0.426829 2 6 0 -0.689621 0.712949 -0.426861 3 6 0 -1.846742 1.414113 -0.110791 4 6 0 -2.998842 0.697310 0.250859 5 6 0 -2.998831 -0.697358 0.250885 6 6 0 -1.846718 -1.414155 -0.110736 7 6 0 0.672769 -1.310966 -0.575102 8 6 0 0.672745 1.310951 -0.575172 9 1 0 -1.853738 2.502166 -0.106669 10 1 0 -3.895562 1.241095 0.546310 11 1 0 -3.895543 -1.241147 0.546353 12 1 0 -1.853694 -2.502207 -0.106572 13 16 0 1.662315 0.000020 0.136328 14 8 0 1.478134 0.000064 1.570084 15 8 0 3.004385 0.000009 -0.392662 16 1 0 0.931735 1.532755 -1.626604 17 1 0 0.775634 2.280956 -0.056729 18 1 0 0.931768 -1.532823 -1.626522 19 1 0 0.775674 -2.280942 -0.056607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425930 0.000000 3 C 2.442002 1.389411 0.000000 4 C 2.789399 2.406668 1.404255 0.000000 5 C 2.406668 2.789400 2.432371 1.394668 0.000000 6 C 1.389411 2.442003 2.828269 2.432370 1.404255 7 C 1.495206 2.444241 3.740265 4.265690 3.813058 8 C 2.444241 1.495207 2.564003 3.813061 4.265693 9 H 3.434367 2.158470 1.088082 2.167162 3.417021 10 H 3.878603 3.391764 2.158560 1.089542 2.156155 11 H 3.391764 3.878604 3.417577 2.156155 1.089542 12 H 2.158469 3.434368 3.916329 3.417021 2.167163 13 S 2.521321 2.521319 3.791334 4.714415 4.714418 14 O 3.032359 3.032351 3.984932 4.719091 4.719099 15 O 3.762327 3.762330 5.060887 6.077753 6.077752 16 H 3.018534 2.177213 3.167286 4.435343 4.893640 17 H 3.353740 2.177755 2.762462 4.104779 4.817838 18 H 2.177214 3.018538 4.324580 4.893643 4.435342 19 H 2.177754 3.353738 4.531384 4.817830 4.104774 6 7 8 9 10 6 C 0.000000 7 C 2.564001 0.000000 8 C 3.740267 2.621917 0.000000 9 H 3.916329 4.598113 2.832244 0.000000 10 H 3.417576 5.351657 4.704470 2.487112 0.000000 11 H 2.158560 4.704467 5.351661 4.313675 2.482242 12 H 1.088082 2.832242 4.598114 5.004373 4.313675 13 S 3.791338 1.789977 1.789977 4.322315 5.709496 14 O 3.984948 2.639931 2.639923 4.491479 5.609357 15 O 5.060883 2.681114 2.681123 5.472105 7.073276 16 H 4.324573 3.042937 1.105343 3.317954 5.301831 17 H 4.531390 3.630591 1.104663 2.639134 4.823385 18 H 3.167281 1.105343 3.042939 5.133238 5.976532 19 H 2.762460 1.104663 3.630591 5.458428 5.881216 11 12 13 14 15 11 H 0.000000 12 H 2.487112 0.000000 13 S 5.709500 4.322321 0.000000 14 O 5.609370 4.491505 1.445537 0.000000 15 O 7.073275 5.472099 1.442561 2.486325 0.000000 16 H 5.976528 5.133229 2.447643 3.586991 2.857936 17 H 5.881225 5.458434 2.454820 2.888337 3.206695 18 H 5.301829 3.317944 2.447641 3.586997 2.857923 19 H 4.823380 2.639135 2.454820 2.888350 3.206684 16 17 18 19 16 H 0.000000 17 H 1.746047 0.000000 18 H 3.065578 4.127170 0.000000 19 H 4.127169 4.561898 1.746046 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4460222 0.7317158 0.6544820 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0955123618 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000394 0.000000 0.000155 Rot= 1.000000 0.000000 0.000126 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.901174437237E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.25D-04 Max=6.73D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.14D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.33D-08 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.75D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.99D-09 Max=4.15D-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 -0.000231859 0.000002022 0.001443193 2 6 -0.000231867 -0.000002032 0.001443121 3 6 -0.000649626 -0.000048546 -0.000077512 4 6 -0.001243887 0.000010164 -0.001985853 5 6 -0.001243879 -0.000010157 -0.001985753 6 6 -0.000649644 0.000048554 -0.000077315 7 6 -0.000273553 -0.000191200 0.001820888 8 6 -0.000273578 0.000191200 0.001820845 9 1 -0.000053227 -0.000004125 -0.000003469 10 1 -0.000130601 -0.000005267 -0.000302580 11 1 -0.000130602 0.000005266 -0.000302564 12 1 -0.000053232 0.000004126 -0.000003438 13 16 0.001652703 -0.000000022 0.000131765 14 8 0.004156582 -0.000000278 0.000437869 15 8 -0.000464123 0.000000291 -0.003176823 16 1 -0.000060963 0.000117258 0.000174507 17 1 -0.000028840 -0.000034691 0.000234296 18 1 -0.000060966 -0.000117262 0.000174519 19 1 -0.000028838 0.000034701 0.000234304 ------------------------------------------------------------------- Cartesian Forces: Max 0.004156582 RMS 0.000972671 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 = 0.000000005 at pt 74 Maximum DWI gradient std dev = 0.003504648 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 8.78731 # 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 -0.690741 -0.712914 -0.419291 2 6 0 -0.690754 0.712881 -0.419323 3 6 0 -1.850117 1.413973 -0.111275 4 6 0 -3.005388 0.697300 0.240420 5 6 0 -3.005376 -0.697348 0.240446 6 6 0 -1.850093 -1.414015 -0.111218 7 6 0 0.671275 -1.311944 -0.565446 8 6 0 0.671250 1.311928 -0.565516 9 1 0 -1.857061 2.502035 -0.106981 10 1 0 -3.904707 1.241142 0.527734 11 1 0 -3.904688 -1.241195 0.527779 12 1 0 -1.857017 -2.502077 -0.106883 13 16 0 1.665502 0.000020 0.136596 14 8 0 1.494660 0.000063 1.571954 15 8 0 3.002579 0.000011 -0.405301 16 1 0 0.928074 1.540270 -1.616212 17 1 0 0.773791 2.279236 -0.041705 18 1 0 0.928107 -1.540338 -1.616129 19 1 0 0.773831 -2.279222 -0.041583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425795 0.000000 3 C 2.441859 1.389441 0.000000 4 C 2.789536 2.406872 1.404265 0.000000 5 C 2.406872 2.789537 2.432284 1.394647 0.000000 6 C 1.389441 2.441860 2.827988 2.432284 1.404265 7 C 1.495087 2.444665 3.740897 4.266653 3.813784 8 C 2.444665 1.495087 2.563990 3.813787 4.266655 9 H 3.434202 2.158450 1.088093 2.167121 3.416927 10 H 3.878759 3.391972 2.158598 1.089537 2.156171 11 H 3.391972 3.878760 3.417538 2.156171 1.089537 12 H 2.158450 3.434202 3.916059 3.416926 2.167121 13 S 2.523721 2.523719 3.797405 4.723790 4.723792 14 O 3.041278 3.041271 4.002491 4.744423 4.744431 15 O 3.761525 3.761528 5.063043 6.082667 6.082666 16 H 3.021593 2.176631 3.162141 4.430553 4.891436 17 H 3.352669 2.177374 2.763768 4.106618 4.818897 18 H 2.176631 3.021597 4.325629 4.891439 4.430553 19 H 2.177373 3.352667 4.530966 4.818890 4.106613 6 7 8 9 10 6 C 0.000000 7 C 2.563988 0.000000 8 C 3.740899 2.623872 0.000000 9 H 3.916059 4.598816 2.831778 0.000000 10 H 3.417537 5.352841 4.705273 2.487081 0.000000 11 H 2.158598 4.705271 5.352844 4.313637 2.482337 12 H 1.088093 2.831777 4.598817 5.004113 4.313637 13 S 3.797409 1.789581 1.789581 4.327570 5.720193 14 O 4.002507 2.639661 2.639654 4.506964 5.637716 15 O 5.063040 2.679898 2.679905 5.474051 7.079659 16 H 4.325623 3.050439 1.105469 3.310551 5.295447 17 H 4.530972 3.630618 1.104798 2.641076 4.825997 18 H 3.162137 1.105469 3.050440 5.135706 5.974017 19 H 2.763767 1.104798 3.630618 5.457682 5.882670 11 12 13 14 15 11 H 0.000000 12 H 2.487081 0.000000 13 S 5.720197 4.327576 0.000000 14 O 5.637729 4.506988 1.445490 0.000000 15 O 7.079659 5.474046 1.442715 2.486636 0.000000 16 H 5.974013 5.135697 2.447143 3.585758 2.853467 17 H 5.882679 5.457688 2.453929 2.884125 3.208515 18 H 5.295445 3.310542 2.447141 3.585763 2.853456 19 H 4.825993 2.641078 2.453929 2.884136 3.208506 16 17 18 19 16 H 0.000000 17 H 1.746124 0.000000 18 H 3.080608 4.134220 0.000000 19 H 4.134219 4.558458 1.746123 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4498553 0.7296648 0.6524350 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9848587584 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000388 0.000000 0.000160 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.906088848288E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.27D-04 Max=6.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.91D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.09D-06 Max=8.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=4.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.30D-08 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.71D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.96D-09 Max=4.08D-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 -0.000233173 0.000002753 0.001382741 2 6 -0.000233181 -0.000002748 0.001382677 3 6 -0.000629266 -0.000047639 -0.000094959 4 6 -0.001179873 0.000010541 -0.001921529 5 6 -0.001179861 -0.000010552 -0.001921428 6 6 -0.000629271 0.000047644 -0.000094774 7 6 -0.000269558 -0.000182113 0.001783839 8 6 -0.000269581 0.000182133 0.001783815 9 1 -0.000051789 -0.000004036 -0.000006025 10 1 -0.000122758 -0.000005069 -0.000291356 11 1 -0.000122758 0.000005065 -0.000291340 12 1 -0.000051792 0.000004036 -0.000005996 13 16 0.001575288 -0.000000017 0.000161823 14 8 0.004081864 -0.000000234 0.000415625 15 8 -0.000510760 0.000000228 -0.003085930 16 1 -0.000057680 0.000114011 0.000172213 17 1 -0.000029085 -0.000035140 0.000229189 18 1 -0.000057683 -0.000114012 0.000172222 19 1 -0.000029083 0.000035149 0.000229192 ------------------------------------------------------------------- Cartesian Forces: Max 0.004081864 RMS 0.000946127 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003553540 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 9.03154 # 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 -0.691909 -0.712842 -0.411853 2 6 0 -0.691922 0.712808 -0.411886 3 6 0 -1.853475 1.413831 -0.111856 4 6 0 -3.011775 0.697293 0.230025 5 6 0 -3.011764 -0.697341 0.230052 6 6 0 -1.853451 -1.413873 -0.111799 7 6 0 0.669762 -1.312906 -0.555712 8 6 0 0.669738 1.312891 -0.555781 9 1 0 -1.860382 2.501904 -0.107452 10 1 0 -3.913582 1.241189 0.509314 11 1 0 -3.913562 -1.241242 0.509359 12 1 0 -1.860338 -2.501946 -0.107351 13 16 0 1.668623 0.000020 0.136922 14 8 0 1.511332 0.000062 1.573783 15 8 0 3.000541 0.000011 -0.417937 16 1 0 0.924513 1.547817 -1.605660 17 1 0 0.771886 2.277443 -0.026557 18 1 0 0.924546 -1.547885 -1.605577 19 1 0 0.771926 -2.277428 -0.026435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425650 0.000000 3 C 2.441716 1.389481 0.000000 4 C 2.789672 2.407075 1.404268 0.000000 5 C 2.407075 2.789673 2.432197 1.394634 0.000000 6 C 1.389481 2.441716 2.827705 2.432197 1.404268 7 C 1.494965 2.445074 3.741502 4.267552 3.814443 8 C 2.445074 1.494965 2.563955 3.814445 4.267554 9 H 3.434033 2.158435 1.088103 2.167077 3.416835 10 H 3.878913 3.392181 2.158633 1.089532 2.156192 11 H 3.392181 3.878914 3.417496 2.156192 1.089532 12 H 2.158435 3.434033 3.915786 3.416835 2.167077 13 S 2.526151 2.526149 3.803411 4.732968 4.732970 14 O 3.050451 3.050444 4.020205 4.769728 4.769735 15 O 3.760635 3.760637 5.064982 6.087199 6.087199 16 H 3.024661 2.176051 3.156996 4.425777 4.889259 17 H 3.351559 2.176991 2.765072 4.108381 4.819874 18 H 2.176051 3.024665 4.326704 4.889262 4.425776 19 H 2.176991 3.351557 4.530499 4.819868 4.108377 6 7 8 9 10 6 C 0.000000 7 C 2.563953 0.000000 8 C 3.741503 2.625797 0.000000 9 H 3.915786 4.599494 2.831299 0.000000 10 H 3.417496 5.353945 4.705995 2.487053 0.000000 11 H 2.158633 4.705993 5.353948 4.313600 2.482431 12 H 1.088103 2.831298 4.599495 5.003850 4.313600 13 S 3.803415 1.789201 1.789201 4.332784 5.730636 14 O 4.020219 2.639483 2.639478 4.522633 5.665966 15 O 5.064980 2.678668 2.678674 5.475804 7.085577 16 H 4.326698 3.057945 1.105598 3.303112 5.289074 17 H 4.530505 3.630570 1.104931 2.643058 4.828518 18 H 3.156993 1.105598 3.057946 5.138190 5.971531 19 H 2.765071 1.104931 3.630570 5.456887 5.884018 11 12 13 14 15 11 H 0.000000 12 H 2.487053 0.000000 13 S 5.730640 4.332790 0.000000 14 O 5.665978 4.522655 1.445445 0.000000 15 O 7.085577 5.475801 1.442869 2.486904 0.000000 16 H 5.971527 5.138181 2.446624 3.584516 2.848908 17 H 5.884026 5.456893 2.453063 2.879988 3.210417 18 H 5.289072 3.303104 2.446622 3.584520 2.848899 19 H 4.828514 2.643060 2.453063 2.879996 3.210409 16 17 18 19 16 H 0.000000 17 H 1.746201 0.000000 18 H 3.095701 4.141224 0.000000 19 H 4.141224 4.554871 1.746201 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4535246 0.7276448 0.6504309 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8752457032 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000381 0.000000 0.000166 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.910865545748E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.29D-04 Max=6.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.03D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=4.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.26D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.67D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.93D-09 Max=4.01D-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 -0.000232329 0.000003211 0.001326954 2 6 -0.000232336 -0.000003196 0.001326899 3 6 -0.000607437 -0.000046740 -0.000108706 4 6 -0.001118246 0.000010841 -0.001860217 5 6 -0.001118228 -0.000010869 -0.001860118 6 6 -0.000607432 0.000046744 -0.000108531 7 6 -0.000264500 -0.000175297 0.001748521 8 6 -0.000264519 0.000175334 0.001748513 9 1 -0.000050154 -0.000003952 -0.000008038 10 1 -0.000115294 -0.000004905 -0.000280839 11 1 -0.000115293 0.000004898 -0.000280823 12 1 -0.000050155 0.000003952 -0.000008011 13 16 0.001500897 -0.000000012 0.000182965 14 8 0.003996439 -0.000000197 0.000388382 15 8 -0.000553661 0.000000175 -0.002996606 16 1 -0.000054670 0.000111402 0.000170221 17 1 -0.000029207 -0.000035706 0.000224603 18 1 -0.000054671 -0.000111399 0.000170228 19 1 -0.000029205 0.000035715 0.000224603 ------------------------------------------------------------------- Cartesian Forces: Max 0.003996439 RMS 0.000919679 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003624862 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 9.27577 # 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 -0.693102 -0.712766 -0.404503 2 6 0 -0.693115 0.712733 -0.404536 3 6 0 -1.856808 1.413689 -0.112522 4 6 0 -3.018007 0.697288 0.219666 5 6 0 -3.017995 -0.697337 0.219693 6 6 0 -1.856783 -1.413731 -0.112464 7 6 0 0.668236 -1.313863 -0.545891 8 6 0 0.668211 1.313848 -0.545961 9 1 0 -1.863686 2.501772 -0.108055 10 1 0 -3.922195 1.241236 0.491026 11 1 0 -3.922175 -1.241289 0.491072 12 1 0 -1.863643 -2.501814 -0.107953 13 16 0 1.671679 0.000020 0.137294 14 8 0 1.528111 0.000062 1.575547 15 8 0 2.998271 0.000012 -0.430567 16 1 0 0.921045 1.555428 -1.594937 17 1 0 0.769923 2.275571 -0.011255 18 1 0 0.921078 -1.555495 -1.594853 19 1 0 0.769963 -2.275555 -0.011133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425499 0.000000 3 C 2.441573 1.389530 0.000000 4 C 2.789807 2.407278 1.404265 0.000000 5 C 2.407278 2.789808 2.432109 1.394626 0.000000 6 C 1.389530 2.441573 2.827421 2.432109 1.404265 7 C 1.494841 2.445475 3.742084 4.268394 3.815039 8 C 2.445475 1.494841 2.563895 3.815040 4.268396 9 H 3.433861 2.158425 1.088114 2.167030 3.416745 10 H 3.879064 3.392389 2.158665 1.089528 2.156215 11 H 3.392389 3.879065 3.417452 2.156215 1.089528 12 H 2.158425 3.433862 3.915512 3.416745 2.167030 13 S 2.528595 2.528594 3.809342 4.741953 4.741955 14 O 3.059822 3.059816 4.038019 4.794968 4.794975 15 O 3.759650 3.759652 5.066698 6.091354 6.091354 16 H 3.027756 2.175477 3.151842 4.421008 4.887112 17 H 3.350409 2.176605 2.766371 4.110074 4.820772 18 H 2.175478 3.027761 4.327819 4.887116 4.421008 19 H 2.176605 3.350407 4.529981 4.820766 4.110070 6 7 8 9 10 6 C 0.000000 7 C 2.563894 0.000000 8 C 3.742086 2.627710 0.000000 9 H 3.915512 4.600152 2.830800 0.000000 10 H 3.417452 5.354977 4.706639 2.487028 0.000000 11 H 2.158665 4.706637 5.354980 4.313564 2.482525 12 H 1.088114 2.830799 4.600153 5.003586 4.313564 13 S 3.809346 1.788834 1.788834 4.337945 5.740833 14 O 4.038032 2.639372 2.639367 4.538432 5.694079 15 O 5.066697 2.677430 2.677435 5.477358 7.091039 16 H 4.327813 3.065492 1.105729 3.295620 5.282701 17 H 4.529986 3.630456 1.105064 2.645077 4.830953 18 H 3.151839 1.105729 3.065493 5.140710 5.969078 19 H 2.766370 1.105064 3.630455 5.456039 5.885264 11 12 13 14 15 11 H 0.000000 12 H 2.487029 0.000000 13 S 5.740837 4.337950 0.000000 14 O 5.694089 4.538452 1.445402 0.000000 15 O 7.091038 5.477355 1.443022 2.487140 0.000000 16 H 5.969074 5.140702 2.446092 3.583248 2.844283 17 H 5.885271 5.456044 2.452216 2.875888 3.212402 18 H 5.282699 3.295612 2.446091 3.583251 2.844275 19 H 4.830950 2.645079 2.452216 2.875896 3.212396 16 17 18 19 16 H 0.000000 17 H 1.746279 0.000000 18 H 3.110923 4.148216 0.000000 19 H 4.148215 4.551126 1.746279 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4570446 0.7256597 0.6484699 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7669985919 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000374 0.000000 0.000173 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.915506792747E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.30D-04 Max=6.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.98D-06 Max=8.54D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=4.55D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.23D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 13 RMS=1.63D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.90D-09 Max=3.95D-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 -0.000229966 0.000003466 0.001274966 2 6 -0.000229975 -0.000003440 0.001274918 3 6 -0.000584752 -0.000045849 -0.000119403 4 6 -0.001059042 0.000011085 -0.001801444 5 6 -0.001059024 -0.000011124 -0.001801350 6 6 -0.000584740 0.000045849 -0.000119238 7 6 -0.000258712 -0.000169853 0.001713999 8 6 -0.000258728 0.000169903 0.001714003 9 1 -0.000048388 -0.000003871 -0.000009603 10 1 -0.000108187 -0.000004768 -0.000270917 11 1 -0.000108185 0.000004760 -0.000270901 12 1 -0.000048388 0.000003872 -0.000009577 13 16 0.001429431 -0.000000010 0.000197546 14 8 0.003903796 -0.000000165 0.000357958 15 8 -0.000592920 0.000000132 -0.002908263 16 1 -0.000051897 0.000109149 0.000168377 17 1 -0.000029214 -0.000036341 0.000220275 18 1 -0.000051899 -0.000109144 0.000168381 19 1 -0.000029211 0.000036350 0.000220273 ------------------------------------------------------------------- Cartesian Forces: Max 0.003903796 RMS 0.000893406 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003713541 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 9.52000 # 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 -0.694315 -0.712687 -0.397228 2 6 0 -0.694328 0.712654 -0.397261 3 6 0 -1.860107 1.413547 -0.113261 4 6 0 -3.024083 0.697287 0.209337 5 6 0 -3.024072 -0.697336 0.209364 6 6 0 -1.860083 -1.413589 -0.113202 7 6 0 0.666700 -1.314818 -0.535981 8 6 0 0.666675 1.314803 -0.536051 9 1 0 -1.866965 2.501640 -0.108772 10 1 0 -3.930556 1.241282 0.472851 11 1 0 -3.930536 -1.241335 0.472898 12 1 0 -1.866921 -2.501681 -0.108668 13 16 0 1.674669 0.000020 0.137702 14 8 0 1.544970 0.000061 1.577232 15 8 0 2.995774 0.000013 -0.443189 16 1 0 0.917661 1.563123 -1.584036 17 1 0 0.767908 2.273616 0.004215 18 1 0 0.917694 -1.563190 -1.583952 19 1 0 0.767948 -2.273600 0.004337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425342 0.000000 3 C 2.441430 1.389586 0.000000 4 C 2.789941 2.407480 1.404257 0.000000 5 C 2.407480 2.789941 2.432021 1.394622 0.000000 6 C 1.389586 2.441431 2.827135 2.432020 1.404257 7 C 1.494715 2.445870 3.742649 4.269185 3.815576 8 C 2.445871 1.494715 2.563812 3.815577 4.269187 9 H 3.433688 2.158419 1.088124 2.166981 3.416658 10 H 3.879213 3.392597 2.158694 1.089524 2.156241 11 H 3.392597 3.879213 3.417405 2.156241 1.089524 12 H 2.158419 3.433688 3.915237 3.416658 2.166981 13 S 2.531045 2.531043 3.815192 4.750746 4.750748 14 O 3.069349 3.069343 4.055893 4.820116 4.820122 15 O 3.758565 3.758566 5.068187 6.095135 6.095135 16 H 3.030890 2.174912 3.146673 4.416244 4.884999 17 H 3.349218 2.176217 2.767668 4.111701 4.821592 18 H 2.174912 3.030894 4.328981 4.885003 4.416243 19 H 2.176216 3.349216 4.529410 4.821587 4.111698 6 7 8 9 10 6 C 0.000000 7 C 2.563811 0.000000 8 C 3.742650 2.629621 0.000000 9 H 3.915237 4.600795 2.830279 0.000000 10 H 3.417405 5.355945 4.707210 2.487006 0.000000 11 H 2.158694 4.707209 5.355947 4.313528 2.482617 12 H 1.088124 2.830278 4.600796 5.003321 4.313528 13 S 3.815195 1.788477 1.788477 4.343043 5.750792 14 O 4.055905 2.639306 2.639302 4.554318 5.722035 15 O 5.068186 2.676187 2.676192 5.478705 7.096051 16 H 4.328975 3.073100 1.105862 3.288063 5.276322 17 H 4.529415 3.630278 1.105196 2.647134 4.833312 18 H 3.146670 1.105862 3.073102 5.143280 5.966660 19 H 2.767667 1.105196 3.630277 5.455133 5.886412 11 12 13 14 15 11 H 0.000000 12 H 2.487006 0.000000 13 S 5.750795 4.343049 0.000000 14 O 5.722044 4.554336 1.445362 0.000000 15 O 7.096051 5.478703 1.443174 2.487355 0.000000 16 H 5.966656 5.143272 2.445554 3.581941 2.839613 17 H 5.886419 5.455139 2.451382 2.871805 3.214472 18 H 5.276320 3.288056 2.445553 3.581943 2.839606 19 H 4.833309 2.647136 2.451383 2.871811 3.214468 16 17 18 19 16 H 0.000000 17 H 1.746359 0.000000 18 H 3.126314 4.155213 0.000000 19 H 4.155212 4.547216 1.746358 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4604269 0.7237119 0.6465522 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6603409340 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000368 0.000000 0.000180 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.920014697056E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.32D-04 Max=6.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.63D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.89D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.92D-06 Max=8.49D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.19D-08 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.59D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.86D-09 Max=3.88D-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 -0.000226531 0.000003572 0.001226108 2 6 -0.000226540 -0.000003538 0.001226068 3 6 -0.000561659 -0.000044966 -0.000127602 4 6 -0.001002226 0.000011292 -0.001744827 5 6 -0.001002205 -0.000011341 -0.001744737 6 6 -0.000561643 0.000044963 -0.000127447 7 6 -0.000252427 -0.000165201 0.001679714 8 6 -0.000252441 0.000165261 0.001679726 9 1 -0.000046544 -0.000003794 -0.000010803 10 1 -0.000101416 -0.000004653 -0.000261495 11 1 -0.000101414 0.000004644 -0.000261480 12 1 -0.000046542 0.000003794 -0.000010779 13 16 0.001360783 -0.000000007 0.000207271 14 8 0.003806376 -0.000000138 0.000325633 15 8 -0.000628678 0.000000096 -0.002820608 16 1 -0.000049331 0.000107072 0.000166582 17 1 -0.000029115 -0.000037011 0.000216047 18 1 -0.000049333 -0.000107065 0.000166585 19 1 -0.000029113 0.000037020 0.000216043 ------------------------------------------------------------------- Cartesian Forces: Max 0.003806376 RMS 0.000867368 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003817724 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 9.76423 # 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 -0.695542 -0.712606 -0.390019 2 6 0 -0.695555 0.712574 -0.390052 3 6 0 -1.863369 1.413404 -0.114064 4 6 0 -3.030008 0.697287 0.199031 5 6 0 -3.029996 -0.697336 0.199059 6 6 0 -1.863344 -1.413446 -0.114004 7 6 0 0.665156 -1.315775 -0.525980 8 6 0 0.665131 1.315760 -0.526050 9 1 0 -1.870210 2.501507 -0.109585 10 1 0 -3.938673 1.241327 0.454772 11 1 0 -3.938653 -1.241381 0.454821 12 1 0 -1.870166 -2.501549 -0.109479 13 16 0 1.677597 0.000020 0.138139 14 8 0 1.561891 0.000060 1.578825 15 8 0 2.993052 0.000013 -0.455800 16 1 0 0.914356 1.570914 -1.572954 17 1 0 0.765846 2.271577 0.019863 18 1 0 0.914389 -1.570980 -1.572870 19 1 0 0.765887 -2.271560 0.019985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425180 0.000000 3 C 2.441289 1.389648 0.000000 4 C 2.790074 2.407680 1.404244 0.000000 5 C 2.407680 2.790074 2.431932 1.394624 0.000000 6 C 1.389648 2.441289 2.826850 2.431932 1.404244 7 C 1.494589 2.446264 3.743197 4.269929 3.816058 8 C 2.446264 1.494589 2.563704 3.816059 4.269931 9 H 3.433513 2.158416 1.088134 2.166930 3.416572 10 H 3.879359 3.392805 2.158721 1.089521 2.156269 11 H 3.392805 3.879360 3.417356 2.156269 1.089521 12 H 2.158416 3.433514 3.914962 3.416572 2.166930 13 S 2.533490 2.533489 3.820955 4.759352 4.759354 14 O 3.079001 3.078996 4.073796 4.845151 4.845157 15 O 3.757376 3.757378 5.069445 6.098545 6.098545 16 H 3.034068 2.174354 3.141484 4.411481 4.882920 17 H 3.347986 2.175825 2.768965 4.113271 4.822341 18 H 2.174355 3.034072 4.330196 4.882923 4.411480 19 H 2.175824 3.347984 4.528787 4.822336 4.113268 6 7 8 9 10 6 C 0.000000 7 C 2.563703 0.000000 8 C 3.743198 2.631535 0.000000 9 H 3.914962 4.601424 2.829734 0.000000 10 H 3.417355 5.356854 4.707714 2.486985 0.000000 11 H 2.158721 4.707713 5.356856 4.313493 2.482708 12 H 1.088134 2.829733 4.601425 5.003056 4.313493 13 S 3.820958 1.788130 1.788129 4.348073 5.760520 14 O 4.073807 2.639273 2.639270 4.570260 5.749821 15 O 5.069445 2.674944 2.674947 5.479841 7.100621 16 H 4.330191 3.080783 1.105994 3.280436 5.269933 17 H 4.528791 3.630038 1.105328 2.649229 4.835604 18 H 3.141481 1.105995 3.080784 5.145906 5.964278 19 H 2.768965 1.105328 3.630037 5.454169 5.887469 11 12 13 14 15 11 H 0.000000 12 H 2.486985 0.000000 13 S 5.760523 4.348078 0.000000 14 O 5.749830 4.570277 1.445325 0.000000 15 O 7.100621 5.479839 1.443325 2.487553 0.000000 16 H 5.964274 5.145899 2.445012 3.580585 2.834914 17 H 5.887476 5.454174 2.450561 2.867723 3.216629 18 H 5.269931 3.280429 2.445011 3.580588 2.834908 19 H 4.835601 2.649232 2.450561 2.867728 3.216625 16 17 18 19 16 H 0.000000 17 H 1.746439 0.000000 18 H 3.141894 4.162224 0.000000 19 H 4.162223 4.543137 1.746439 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4636809 0.7218029 0.6446775 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5554260231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000361 0.000000 0.000188 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.924391280947E-01 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.33D-04 Max=7.08D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.87D-06 Max=8.45D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.16D-08 Max=9.89D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.54D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.83D-09 Max=3.81D-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 -0.000222383 0.000003485 0.001179871 2 6 -0.000222392 -0.000003446 0.001179834 3 6 -0.000538377 -0.000044087 -0.000133780 4 6 -0.000947774 0.000011391 -0.001690050 5 6 -0.000947753 -0.000011448 -0.001689964 6 6 -0.000538358 0.000044083 -0.000133637 7 6 -0.000245801 -0.000160974 0.001645350 8 6 -0.000245813 0.000161041 0.001645369 9 1 -0.000044656 -0.000003719 -0.000011705 10 1 -0.000094960 -0.000004555 -0.000252495 11 1 -0.000094958 0.000004545 -0.000252481 12 1 -0.000044654 0.000003719 -0.000011683 13 16 0.001294823 -0.000000004 0.000213388 14 8 0.003705892 -0.000000115 0.000292311 15 8 -0.000661092 0.000000066 -0.002733530 16 1 -0.000046947 0.000105062 0.000164781 17 1 -0.000028924 -0.000037692 0.000211821 18 1 -0.000046949 -0.000105053 0.000164783 19 1 -0.000028922 0.000037701 0.000211816 ------------------------------------------------------------------- Cartesian Forces: Max 0.003705892 RMS 0.000841613 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003935679 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 10.00846 # 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 -0.696780 -0.712524 -0.382869 2 6 0 -0.696793 0.712491 -0.382902 3 6 0 -1.866587 1.413261 -0.114924 4 6 0 -3.035783 0.697289 0.188745 5 6 0 -3.035771 -0.697339 0.188774 6 6 0 -1.866562 -1.413303 -0.114863 7 6 0 0.663606 -1.316735 -0.515889 8 6 0 0.663582 1.316721 -0.515958 9 1 0 -1.873416 2.501374 -0.110479 10 1 0 -3.946553 1.241371 0.436777 11 1 0 -3.946532 -1.241426 0.436827 12 1 0 -1.873371 -2.501416 -0.110372 13 16 0 1.680461 0.000020 0.138601 14 8 0 1.578856 0.000060 1.580316 15 8 0 2.990107 0.000013 -0.468395 16 1 0 0.911124 1.578805 -1.561689 17 1 0 0.763741 2.269449 0.035692 18 1 0 0.911157 -1.578871 -1.561605 19 1 0 0.763782 -2.269431 0.035813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425015 0.000000 3 C 2.441148 1.389715 0.000000 4 C 2.790206 2.407880 1.404226 0.000000 5 C 2.407880 2.790206 2.431842 1.394628 0.000000 6 C 1.389715 2.441149 2.826565 2.431842 1.404226 7 C 1.494462 2.446657 3.743732 4.270630 3.816490 8 C 2.446657 1.494462 2.563572 3.816491 4.270631 9 H 3.433338 2.158416 1.088144 2.166877 3.416488 10 H 3.879504 3.393012 2.158745 1.089517 2.156299 11 H 3.393012 3.879504 3.417304 2.156299 1.089517 12 H 2.158416 3.433338 3.914686 3.416488 2.166877 13 S 2.535927 2.535926 3.826627 4.767773 4.767774 14 O 3.088753 3.088748 4.091706 4.870061 4.870066 15 O 3.756083 3.756084 5.070472 6.101588 6.101588 16 H 3.037295 2.173806 3.136274 4.406718 4.880874 17 H 3.346711 2.175431 2.770265 4.114790 4.823024 18 H 2.173807 3.037298 4.331466 4.880877 4.406718 19 H 2.175430 3.346710 4.528111 4.823019 4.114787 6 7 8 9 10 6 C 0.000000 7 C 2.563572 0.000000 8 C 3.743733 2.633455 0.000000 9 H 3.914686 4.602042 2.829165 0.000000 10 H 3.417304 5.357709 4.708155 2.486965 0.000000 11 H 2.158745 4.708154 5.357711 4.313457 2.482797 12 H 1.088144 2.829164 4.602043 5.002791 4.313457 13 S 3.826630 1.787790 1.787790 4.353028 5.770022 14 O 4.091716 2.639262 2.639259 4.586234 5.777429 15 O 5.070471 2.673702 2.673705 5.480763 7.104756 16 H 4.331461 3.088545 1.106128 3.272737 5.263531 17 H 4.528115 3.629736 1.105460 2.651368 4.837839 18 H 3.136271 1.106128 3.088547 5.148593 5.961933 19 H 2.770265 1.105460 3.629735 5.453146 5.888443 11 12 13 14 15 11 H 0.000000 12 H 2.486966 0.000000 13 S 5.770024 4.353033 0.000000 14 O 5.777437 4.586250 1.445291 0.000000 15 O 7.104756 5.480762 1.443473 2.487738 0.000000 16 H 5.961929 5.148586 2.444469 3.579176 2.830202 17 H 5.888449 5.453151 2.449750 2.863635 3.218873 18 H 5.263529 3.272730 2.444468 3.579178 2.830197 19 H 4.837837 2.651370 2.449750 2.863639 3.218870 16 17 18 19 16 H 0.000000 17 H 1.746521 0.000000 18 H 3.157676 4.169251 0.000000 19 H 4.169250 4.538880 1.746521 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4668145 0.7199335 0.6428455 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4523587285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000355 0.000000 0.000196 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.928638519188E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.35D-04 Max=7.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.81D-06 Max=8.40D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.13D-08 Max=9.42D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.49D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.79D-09 Max=3.74D-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 -0.000217668 0.000003358 0.001135836 2 6 -0.000217678 -0.000003315 0.001135803 3 6 -0.000515259 -0.000043217 -0.000138288 4 6 -0.000895527 0.000011512 -0.001636875 5 6 -0.000895505 -0.000011574 -0.001636793 6 6 -0.000515239 0.000043212 -0.000138156 7 6 -0.000238953 -0.000156946 0.001610746 8 6 -0.000238963 0.000157018 0.001610770 9 1 -0.000042754 -0.000003647 -0.000012370 10 1 -0.000088801 -0.000004472 -0.000243857 11 1 -0.000088799 0.000004461 -0.000243843 12 1 -0.000042751 0.000003646 -0.000012350 13 16 0.001231430 -0.000000002 0.000216790 14 8 0.003603546 -0.000000096 0.000258646 15 8 -0.000690331 0.000000043 -0.002647020 16 1 -0.000044721 0.000103052 0.000162938 17 1 -0.000028654 -0.000038369 0.000207544 18 1 -0.000044722 -0.000103043 0.000162940 19 1 -0.000028652 0.000038378 0.000207538 ------------------------------------------------------------------- Cartesian Forces: Max 0.003603546 RMS 0.000816174 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004067088 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 10.25270 # 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 -0.698026 -0.712440 -0.375772 2 6 0 -0.698039 0.712407 -0.375805 3 6 0 -1.869760 1.413119 -0.115834 4 6 0 -3.041409 0.697293 0.178476 5 6 0 -3.041397 -0.697343 0.178505 6 6 0 -1.869735 -1.413161 -0.115772 7 6 0 0.662053 -1.317698 -0.505707 8 6 0 0.662028 1.317685 -0.505777 9 1 0 -1.876577 2.501242 -0.111444 10 1 0 -3.954201 1.241415 0.418856 11 1 0 -3.954180 -1.241471 0.418906 12 1 0 -1.876532 -2.501284 -0.111335 13 16 0 1.683264 0.000020 0.139082 14 8 0 1.595855 0.000059 1.581697 15 8 0 2.986940 0.000013 -0.480970 16 1 0 0.907960 1.586799 -1.550242 17 1 0 0.761597 2.267230 0.051701 18 1 0 0.907993 -1.586864 -1.550157 19 1 0 0.761638 -2.267212 0.051821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424847 0.000000 3 C 2.441009 1.389788 0.000000 4 C 2.790337 2.408078 1.404204 0.000000 5 C 2.408078 2.790338 2.431753 1.394637 0.000000 6 C 1.389788 2.441010 2.826280 2.431753 1.404204 7 C 1.494335 2.447050 3.744254 4.271291 3.816874 8 C 2.447050 1.494335 2.563418 3.816875 4.271292 9 H 3.433162 2.158418 1.088153 2.166823 3.416405 10 H 3.879646 3.393218 2.158767 1.089514 2.156331 11 H 3.393218 3.879647 3.417251 2.156331 1.089514 12 H 2.158418 3.433162 3.914411 3.416405 2.166823 13 S 2.538349 2.538348 3.832206 4.776011 4.776012 14 O 3.098586 3.098582 4.109603 4.894833 4.894837 15 O 3.754682 3.754683 5.071265 6.104267 6.104267 16 H 3.040571 2.173268 3.131041 4.401955 4.878862 17 H 3.345395 2.175034 2.771572 4.116265 4.823644 18 H 2.173269 3.040574 4.332792 4.878865 4.401954 19 H 2.175034 3.345393 4.527383 4.823640 4.116262 6 7 8 9 10 6 C 0.000000 7 C 2.563418 0.000000 8 C 3.744255 2.635382 0.000000 9 H 3.914411 4.602650 2.828572 0.000000 10 H 3.417251 5.358515 4.708539 2.486947 0.000000 11 H 2.158767 4.708538 5.358516 4.313422 2.482885 12 H 1.088153 2.828572 4.602651 5.002526 4.313422 13 S 3.832209 1.787458 1.787458 4.357905 5.779303 14 O 4.109612 2.639267 2.639264 4.602220 5.804851 15 O 5.071264 2.672467 2.672469 5.481468 7.108461 16 H 4.332788 3.096389 1.106261 3.264964 5.257114 17 H 4.527387 3.629370 1.105591 2.653552 4.840027 18 H 3.131039 1.106261 3.096390 5.151343 5.959623 19 H 2.771572 1.105591 3.629369 5.452063 5.889339 11 12 13 14 15 11 H 0.000000 12 H 2.486948 0.000000 13 S 5.779306 4.357909 0.000000 14 O 5.804858 4.602234 1.445261 0.000000 15 O 7.108461 5.481467 1.443620 2.487914 0.000000 16 H 5.959619 5.151337 2.443926 3.577706 2.825489 17 H 5.889345 5.452067 2.448948 2.859535 3.221205 18 H 5.257113 3.264958 2.443926 3.577708 2.825485 19 H 4.840025 2.653555 2.448948 2.859538 3.221203 16 17 18 19 16 H 0.000000 17 H 1.746605 0.000000 18 H 3.173663 4.176293 0.000000 19 H 4.176292 4.534442 1.746605 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4698339 0.7181044 0.6410558 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3512113716 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000348 0.000000 0.000204 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.932758360885E-01 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.36D-04 Max=7.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.61D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.87D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.76D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.09D-08 Max=8.94D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.44D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.76D-09 Max=3.67D-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 -0.000212564 0.000003172 0.001093686 2 6 -0.000212572 -0.000003126 0.001093659 3 6 -0.000492416 -0.000042354 -0.000141449 4 6 -0.000845410 0.000011634 -0.001585094 5 6 -0.000845390 -0.000011700 -0.001585019 6 6 -0.000492396 0.000042347 -0.000141328 7 6 -0.000231965 -0.000152988 0.001575840 8 6 -0.000231975 0.000153063 0.001575866 9 1 -0.000040855 -0.000003575 -0.000012844 10 1 -0.000082921 -0.000004399 -0.000235530 11 1 -0.000082919 0.000004389 -0.000235517 12 1 -0.000040852 0.000003575 -0.000012826 13 16 0.001170488 0.000000000 0.000218139 14 8 0.003500194 -0.000000079 0.000225110 15 8 -0.000716554 0.000000024 -0.002561139 16 1 -0.000042632 0.000101005 0.000161037 17 1 -0.000028316 -0.000039032 0.000203189 18 1 -0.000042632 -0.000100994 0.000161038 19 1 -0.000028314 0.000039040 0.000203182 ------------------------------------------------------------------- Cartesian Forces: Max 0.003500194 RMS 0.000791077 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004211057 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 10.49693 # 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 -0.699278 -0.712355 -0.368723 2 6 0 -0.699292 0.712323 -0.368756 3 6 0 -1.872884 1.412977 -0.116788 4 6 0 -3.046890 0.697299 0.168220 5 6 0 -3.046878 -0.697349 0.168250 6 6 0 -1.872859 -1.413019 -0.116726 7 6 0 0.660496 -1.318665 -0.495437 8 6 0 0.660472 1.318652 -0.495506 9 1 0 -1.879690 2.501110 -0.112470 10 1 0 -3.961624 1.241458 0.400999 11 1 0 -3.961602 -1.241514 0.401051 12 1 0 -1.879645 -2.501152 -0.112360 13 16 0 1.686005 0.000020 0.139579 14 8 0 1.612879 0.000059 1.582962 15 8 0 2.983555 0.000013 -0.493523 16 1 0 0.904860 1.594895 -1.538612 17 1 0 0.759418 2.264918 0.067888 18 1 0 0.904893 -1.594959 -1.538528 19 1 0 0.759459 -2.264899 0.068008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424677 0.000000 3 C 2.440872 1.389864 0.000000 4 C 2.790468 2.408275 1.404178 0.000000 5 C 2.408275 2.790468 2.431663 1.394648 0.000000 6 C 1.389864 2.440872 2.825996 2.431663 1.404178 7 C 1.494208 2.447444 3.744764 4.271916 3.817216 8 C 2.447444 1.494208 2.563243 3.817216 4.271916 9 H 3.432986 2.158421 1.088163 2.166767 3.416324 10 H 3.879787 3.393423 2.158786 1.089510 2.156364 11 H 3.393423 3.879788 3.417195 2.156364 1.089510 12 H 2.158421 3.432986 3.914137 3.416324 2.166767 13 S 2.540753 2.540752 3.837689 4.784068 4.784070 14 O 3.108485 3.108481 4.127472 4.919459 4.919463 15 O 3.753173 3.753174 5.071824 6.106585 6.106585 16 H 3.043896 2.172740 3.125786 4.397191 4.876884 17 H 3.344036 2.174637 2.772890 4.117702 4.824208 18 H 2.172740 3.043899 4.334174 4.876886 4.397191 19 H 2.174636 3.344034 4.526605 4.824204 4.117700 6 7 8 9 10 6 C 0.000000 7 C 2.563243 0.000000 8 C 3.744764 2.637316 0.000000 9 H 3.914137 4.603248 2.827958 0.000000 10 H 3.417195 5.359274 4.708869 2.486931 0.000000 11 H 2.158786 4.708868 5.359275 4.313386 2.482972 12 H 1.088163 2.827957 4.603248 5.002262 4.313386 13 S 3.837692 1.787132 1.787132 4.362701 5.788369 14 O 4.127480 2.639282 2.639279 4.618201 5.832082 15 O 5.071823 2.671239 2.671241 5.481956 7.111741 16 H 4.334170 3.104312 1.106393 3.257119 5.250683 17 H 4.526608 3.628937 1.105723 2.655787 4.842176 18 H 3.125784 1.106393 3.104314 5.154156 5.957349 19 H 2.772890 1.105723 3.628937 5.450919 5.890164 11 12 13 14 15 11 H 0.000000 12 H 2.486931 0.000000 13 S 5.788371 4.362705 0.000000 14 O 5.832088 4.618213 1.445234 0.000000 15 O 7.111742 5.481955 1.443764 2.488080 0.000000 16 H 5.957345 5.154150 2.443386 3.576173 2.820786 17 H 5.890169 5.450923 2.448156 2.855421 3.223626 18 H 5.250682 3.257114 2.443386 3.576174 2.820782 19 H 4.842174 2.655789 2.448156 2.855424 3.223624 16 17 18 19 16 H 0.000000 17 H 1.746690 0.000000 18 H 3.189854 4.183347 0.000000 19 H 4.183345 4.529817 1.746690 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4727444 0.7163155 0.6393079 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2520332718 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000342 0.000000 0.000212 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936752742438E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.38D-04 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.86D-05 Max=4.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.70D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.06D-08 Max=8.45D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.38D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.71D-09 Max=3.60D-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 -0.000207164 0.000002966 0.001053168 2 6 -0.000207172 -0.000002919 0.001053143 3 6 -0.000469978 -0.000041498 -0.000143508 4 6 -0.000797319 0.000011758 -0.001534561 5 6 -0.000797298 -0.000011826 -0.001534489 6 6 -0.000469957 0.000041492 -0.000143398 7 6 -0.000224898 -0.000149029 0.001540620 8 6 -0.000224907 0.000149106 0.001540648 9 1 -0.000038975 -0.000003505 -0.000013166 10 1 -0.000077305 -0.000004336 -0.000227472 11 1 -0.000077303 0.000004325 -0.000227461 12 1 -0.000038972 0.000003504 -0.000013148 13 16 0.001111883 0.000000002 0.000217927 14 8 0.003396453 -0.000000066 0.000192046 15 8 -0.000739917 0.000000010 -0.002475972 16 1 -0.000040663 0.000098898 0.000159069 17 1 -0.000027922 -0.000039672 0.000198745 18 1 -0.000040664 -0.000098888 0.000159069 19 1 -0.000027920 0.000039680 0.000198737 ------------------------------------------------------------------- Cartesian Forces: Max 0.003396453 RMS 0.000766341 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004367083 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 10.74116 # 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 -0.700535 -0.712268 -0.361718 2 6 0 -0.700548 0.712237 -0.361752 3 6 0 -1.875957 1.412836 -0.117783 4 6 0 -3.052225 0.697305 0.157977 5 6 0 -3.052213 -0.697356 0.158006 6 6 0 -1.875932 -1.412878 -0.117720 7 6 0 0.658938 -1.319634 -0.485080 8 6 0 0.658913 1.319622 -0.485149 9 1 0 -1.882752 2.500979 -0.113550 10 1 0 -3.968824 1.241499 0.383201 11 1 0 -3.968802 -1.241557 0.383253 12 1 0 -1.882707 -2.501021 -0.113439 13 16 0 1.688686 0.000020 0.140090 14 8 0 1.629918 0.000059 1.584105 15 8 0 2.979953 0.000013 -0.506048 16 1 0 0.901822 1.603091 -1.526800 17 1 0 0.757205 2.262510 0.084250 18 1 0 0.901854 -1.603155 -1.526716 19 1 0 0.757246 -2.262490 0.084370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424505 0.000000 3 C 2.440736 1.389945 0.000000 4 C 2.790597 2.408470 1.404148 0.000000 5 C 2.408470 2.790597 2.431573 1.394662 0.000000 6 C 1.389945 2.440736 2.825713 2.431573 1.404148 7 C 1.494081 2.447838 3.745263 4.272505 3.817517 8 C 2.447838 1.494081 2.563048 3.817517 4.272506 9 H 3.432810 2.158427 1.088173 2.166710 3.416245 10 H 3.879926 3.393627 2.158803 1.089507 2.156397 11 H 3.393627 3.879926 3.417139 2.156397 1.089507 12 H 2.158427 3.432810 3.913864 3.416245 2.166710 13 S 2.543136 2.543135 3.843075 4.791948 4.791949 14 O 3.118437 3.118434 4.145302 4.943932 4.943936 15 O 3.751555 3.751556 5.072148 6.108545 6.108545 16 H 3.047270 2.172222 3.120510 4.392426 4.874938 17 H 3.342634 2.174237 2.774222 4.119109 4.824719 18 H 2.172222 3.047273 4.335612 4.874941 4.392426 19 H 2.174237 3.342632 4.525776 4.824716 4.119107 6 7 8 9 10 6 C 0.000000 7 C 2.563048 0.000000 8 C 3.745263 2.639256 0.000000 9 H 3.913864 4.603836 2.827322 0.000000 10 H 3.417138 5.359990 4.709149 2.486915 0.000000 11 H 2.158803 4.709148 5.359991 4.313350 2.483056 12 H 1.088173 2.827322 4.603836 5.001999 4.313350 13 S 3.843078 1.786814 1.786814 4.367413 5.797223 14 O 4.145309 2.639303 2.639301 4.634165 5.859117 15 O 5.072147 2.670023 2.670024 5.482224 7.114601 16 H 4.335607 3.112314 1.106525 3.249204 5.244239 17 H 4.525779 3.628437 1.105855 2.658075 4.844294 18 H 3.120508 1.106525 3.112315 5.157032 5.955111 19 H 2.774222 1.105855 3.628436 5.449715 5.890924 11 12 13 14 15 11 H 0.000000 12 H 2.486915 0.000000 13 S 5.797224 4.367416 0.000000 14 O 5.859123 4.634176 1.445211 0.000000 15 O 7.114601 5.482223 1.443906 2.488239 0.000000 16 H 5.955108 5.157027 2.442850 3.574573 2.816101 17 H 5.890928 5.449719 2.447373 2.851294 3.226136 18 H 5.244238 3.249199 2.442850 3.574574 2.816098 19 H 4.844292 2.658078 2.447374 2.851297 3.226134 16 17 18 19 16 H 0.000000 17 H 1.746777 0.000000 18 H 3.206246 4.190406 0.000000 19 H 4.190405 4.525001 1.746777 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4755505 0.7145671 0.6376014 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1548586111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000335 0.000000 0.000220 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.940623595203E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.39D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.85D-05 Max=4.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.65D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=7.03D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.32D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=3.53D-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 -0.000201616 0.000002624 0.001014102 2 6 -0.000201624 -0.000002576 0.001014080 3 6 -0.000447876 -0.000040650 -0.000144701 4 6 -0.000751235 0.000011771 -0.001485127 5 6 -0.000751217 -0.000011841 -0.001485063 6 6 -0.000447857 0.000040642 -0.000144600 7 6 -0.000217790 -0.000145016 0.001505107 8 6 -0.000217797 0.000145094 0.001505136 9 1 -0.000037123 -0.000003436 -0.000013365 10 1 -0.000071940 -0.000004279 -0.000219655 11 1 -0.000071938 0.000004268 -0.000219643 12 1 -0.000037120 0.000003435 -0.000013350 13 16 0.001055510 0.000000002 0.000216510 14 8 0.003292764 -0.000000055 0.000159696 15 8 -0.000760578 -0.000000001 -0.002391611 16 1 -0.000038801 0.000096729 0.000157035 17 1 -0.000027481 -0.000040286 0.000194210 18 1 -0.000038801 -0.000096718 0.000157035 19 1 -0.000027479 0.000040294 0.000194203 ------------------------------------------------------------------- Cartesian Forces: Max 0.003292764 RMS 0.000741979 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004535465 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 10.98539 # 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 -0.701793 -0.712182 -0.354754 2 6 0 -0.701806 0.712150 -0.354788 3 6 0 -1.878979 1.412695 -0.118815 4 6 0 -3.057417 0.697313 0.147743 5 6 0 -3.057405 -0.697365 0.147773 6 6 0 -1.878953 -1.412737 -0.118752 7 6 0 0.657379 -1.320606 -0.474637 8 6 0 0.657354 1.320594 -0.474705 9 1 0 -1.885761 2.500848 -0.114677 10 1 0 -3.975806 1.241541 0.365456 11 1 0 -3.975784 -1.241599 0.365510 12 1 0 -1.885715 -2.500890 -0.114564 13 16 0 1.691306 0.000020 0.140612 14 8 0 1.646968 0.000059 1.585123 15 8 0 2.976135 0.000013 -0.518541 16 1 0 0.898841 1.611386 -1.514807 17 1 0 0.754962 2.260004 0.100784 18 1 0 0.898874 -1.611449 -1.514723 19 1 0 0.755003 -2.259983 0.100903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424332 0.000000 3 C 2.440601 1.390029 0.000000 4 C 2.790725 2.408664 1.404116 0.000000 5 C 2.408664 2.790725 2.431483 1.394678 0.000000 6 C 1.390029 2.440601 2.825432 2.431483 1.404116 7 C 1.493955 2.448233 3.745751 4.273063 3.817780 8 C 2.448233 1.493955 2.562835 3.817780 4.273063 9 H 3.432634 2.158434 1.088182 2.166652 3.416167 10 H 3.880063 3.393829 2.158818 1.089504 2.156432 11 H 3.393829 3.880064 3.417080 2.156432 1.089504 12 H 2.158434 3.432634 3.913593 3.416167 2.166652 13 S 2.545495 2.545494 3.848362 4.799651 4.799652 14 O 3.128432 3.128430 4.163081 4.968246 4.968249 15 O 3.749827 3.749828 5.072236 6.110149 6.110149 16 H 3.050692 2.171714 3.115213 4.387663 4.873027 17 H 3.341188 2.173838 2.775572 4.120490 4.825182 18 H 2.171714 3.050695 4.337104 4.873029 4.387663 19 H 2.173837 3.341186 4.524898 4.825179 4.120489 6 7 8 9 10 6 C 0.000000 7 C 2.562835 0.000000 8 C 3.745752 2.641200 0.000000 9 H 3.913593 4.604415 2.826668 0.000000 10 H 3.417080 5.360667 4.709383 2.486900 0.000000 11 H 2.158818 4.709383 5.360668 4.313315 2.483139 12 H 1.088182 2.826667 4.604415 5.001738 4.313315 13 S 3.848364 1.786502 1.786502 4.372039 5.805867 14 O 4.163088 2.639328 2.639326 4.650101 5.885953 15 O 5.072236 2.668819 2.668820 5.482272 7.117044 16 H 4.337100 3.120391 1.106656 3.241221 5.237782 17 H 4.524901 3.627864 1.105986 2.660422 4.846388 18 H 3.115212 1.106656 3.120392 5.159971 5.952909 19 H 2.775572 1.105986 3.627863 5.448451 5.891622 11 12 13 14 15 11 H 0.000000 12 H 2.486900 0.000000 13 S 5.805869 4.372042 0.000000 14 O 5.885958 4.650111 1.445192 0.000000 15 O 7.117044 5.482272 1.444045 2.488391 0.000000 16 H 5.952906 5.159966 2.442318 3.572904 2.811444 17 H 5.891626 5.448455 2.446600 2.847154 3.228735 18 H 5.237781 3.241216 2.442317 3.572905 2.811441 19 H 4.846387 2.660424 2.446600 2.847156 3.228734 16 17 18 19 16 H 0.000000 17 H 1.746866 0.000000 18 H 3.222835 4.197466 0.000000 19 H 4.197465 4.519987 1.746866 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4782560 0.7128590 0.6359360 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0597113940 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000329 0.000000 0.000227 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.944372850025E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.41D-04 Max=7.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.59D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.60D-06 Max=8.20D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.99D-08 Max=7.45D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.26D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=3.46D-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 -0.000195908 0.000002279 0.000976313 2 6 -0.000195914 -0.000002232 0.000976295 3 6 -0.000426303 -0.000039810 -0.000145156 4 6 -0.000707010 0.000011803 -0.001436725 5 6 -0.000706993 -0.000011873 -0.001436665 6 6 -0.000426284 0.000039801 -0.000145065 7 6 -0.000210675 -0.000140942 0.001469350 8 6 -0.000210682 0.000141019 0.001469377 9 1 -0.000035306 -0.000003368 -0.000013467 10 1 -0.000066812 -0.000004228 -0.000212048 11 1 -0.000066811 0.000004217 -0.000212038 12 1 -0.000035303 0.000003367 -0.000013452 13 16 0.001001289 0.000000003 0.000214155 14 8 0.003189457 -0.000000045 0.000128238 15 8 -0.000778680 -0.000000010 -0.002308148 16 1 -0.000037032 0.000094489 0.000154934 17 1 -0.000027000 -0.000040871 0.000189588 18 1 -0.000037033 -0.000094478 0.000154934 19 1 -0.000026999 0.000040878 0.000189580 ------------------------------------------------------------------- Cartesian Forces: Max 0.003189457 RMS 0.000718002 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004716686 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 11.22963 # 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 -0.703053 -0.712095 -0.347830 2 6 0 -0.703066 0.712064 -0.347864 3 6 0 -1.881946 1.412555 -0.119882 4 6 0 -3.062467 0.697323 0.137519 5 6 0 -3.062455 -0.697375 0.137550 6 6 0 -1.881921 -1.412597 -0.119817 7 6 0 0.655819 -1.321579 -0.464109 8 6 0 0.655794 1.321568 -0.464178 9 1 0 -1.888714 2.500718 -0.115846 10 1 0 -3.982573 1.241581 0.347761 11 1 0 -3.982551 -1.241640 0.347815 12 1 0 -1.888669 -2.500760 -0.115733 13 16 0 1.693867 0.000020 0.141144 14 8 0 1.664022 0.000058 1.586012 15 8 0 2.972102 0.000013 -0.531001 16 1 0 0.895916 1.619776 -1.502633 17 1 0 0.752691 2.257396 0.117486 18 1 0 0.895949 -1.619838 -1.502549 19 1 0 0.752732 -2.257375 0.117604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424158 0.000000 3 C 2.440468 1.390116 0.000000 4 C 2.790852 2.408856 1.404081 0.000000 5 C 2.408856 2.790852 2.431393 1.394697 0.000000 6 C 1.390116 2.440468 2.825152 2.431393 1.404081 7 C 1.493829 2.448629 3.746229 4.273590 3.818008 8 C 2.448629 1.493829 2.562605 3.818008 4.273591 9 H 3.432459 2.158443 1.088191 2.166593 3.416090 10 H 3.880199 3.394031 2.158831 1.089501 2.156468 11 H 3.394031 3.880199 3.417021 2.156468 1.089501 12 H 2.158443 3.432459 3.913323 3.416090 2.166593 13 S 2.547828 2.547828 3.853548 4.807178 4.807179 14 O 3.138462 3.138460 4.180802 4.992395 4.992398 15 O 3.747988 3.747988 5.072088 6.111398 6.111398 16 H 3.054161 2.171216 3.109898 4.382901 4.871149 17 H 3.339698 2.173437 2.776943 4.121851 4.825599 18 H 2.171217 3.054163 4.338649 4.871151 4.382901 19 H 2.173437 3.339697 4.523971 4.825596 4.121850 6 7 8 9 10 6 C 0.000000 7 C 2.562605 0.000000 8 C 3.746230 2.643147 0.000000 9 H 3.913323 4.604985 2.825995 0.000000 10 H 3.417021 5.361306 4.709574 2.486886 0.000000 11 H 2.158831 4.709574 5.361306 4.313279 2.483221 12 H 1.088191 2.825995 4.604985 5.001478 4.313279 13 S 3.853550 1.786197 1.786197 4.376577 5.814304 14 O 4.180808 2.639355 2.639354 4.665999 5.912586 15 O 5.072088 2.667630 2.667631 5.482099 7.119074 16 H 4.338646 3.128538 1.106787 3.233172 5.231314 17 H 4.523974 3.627216 1.106117 2.662831 4.848466 18 H 3.109896 1.106787 3.128539 5.162971 5.950743 19 H 2.776943 1.106117 3.627216 5.447126 5.892264 11 12 13 14 15 11 H 0.000000 12 H 2.486886 0.000000 13 S 5.814306 4.376579 0.000000 14 O 5.912590 4.666008 1.445176 0.000000 15 O 7.119074 5.482098 1.444182 2.488537 0.000000 16 H 5.950740 5.162967 2.441790 3.571162 2.806822 17 H 5.892267 5.447129 2.445837 2.843003 3.231423 18 H 5.231313 3.233168 2.441790 3.571163 2.806819 19 H 4.848465 2.662833 2.445837 2.843005 3.231422 16 17 18 19 16 H 0.000000 17 H 1.746957 0.000000 18 H 3.239614 4.204519 0.000000 19 H 4.204518 4.514771 1.746956 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4808641 0.7111912 0.6343112 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9666100471 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000322 0.000000 0.000235 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.948002440317E-01 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.42D-04 Max=7.68D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.58D-06 Max=8.14D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.96D-08 Max=7.03D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.56D-09 Max=3.39D-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 -0.000190116 0.000001882 0.000939692 2 6 -0.000190123 -0.000001835 0.000939675 3 6 -0.000405216 -0.000038976 -0.000145022 4 6 -0.000664607 0.000011785 -0.001389266 5 6 -0.000664592 -0.000011856 -0.001389213 6 6 -0.000405199 0.000038967 -0.000144939 7 6 -0.000203576 -0.000136807 0.001433378 8 6 -0.000203582 0.000136883 0.001433404 9 1 -0.000033531 -0.000003301 -0.000013489 10 1 -0.000061914 -0.000004181 -0.000204637 11 1 -0.000061913 0.000004170 -0.000204628 12 1 -0.000033528 0.000003300 -0.000013477 13 16 0.000949103 0.000000005 0.000211101 14 8 0.003086781 -0.000000036 0.000097824 15 8 -0.000794306 -0.000000019 -0.002225701 16 1 -0.000035353 0.000092186 0.000152769 17 1 -0.000026488 -0.000041423 0.000184885 18 1 -0.000035353 -0.000092175 0.000152768 19 1 -0.000026487 0.000041430 0.000184878 ------------------------------------------------------------------- Cartesian Forces: Max 0.003086781 RMS 0.000694417 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004909582 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 11.47386 # 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 -0.704313 -0.712007 -0.340942 2 6 0 -0.704326 0.711977 -0.340976 3 6 0 -1.884859 1.412416 -0.120980 4 6 0 -3.067376 0.697333 0.127303 5 6 0 -3.067363 -0.697385 0.127335 6 6 0 -1.884833 -1.412458 -0.120915 7 6 0 0.654259 -1.322552 -0.453499 8 6 0 0.654234 1.322542 -0.453567 9 1 0 -1.891610 2.500589 -0.117054 10 1 0 -3.989127 1.241620 0.330112 11 1 0 -3.989105 -1.241680 0.330167 12 1 0 -1.891565 -2.500631 -0.116939 13 16 0 1.696369 0.000020 0.141685 14 8 0 1.681075 0.000058 1.586767 15 8 0 2.967855 0.000013 -0.543422 16 1 0 0.893046 1.628258 -1.490278 17 1 0 0.750393 2.254685 0.134350 18 1 0 0.893078 -1.628319 -1.490194 19 1 0 0.750434 -2.254663 0.134468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423984 0.000000 3 C 2.440337 1.390205 0.000000 4 C 2.790978 2.409046 1.404043 0.000000 5 C 2.409046 2.790978 2.431304 1.394718 0.000000 6 C 1.390205 2.440338 2.824875 2.431304 1.404043 7 C 1.493704 2.449025 3.746697 4.274089 3.818203 8 C 2.449025 1.493704 2.562359 3.818203 4.274089 9 H 3.432284 2.158453 1.088201 2.166533 3.416015 10 H 3.880333 3.394231 2.158843 1.089498 2.156504 11 H 3.394231 3.880333 3.416960 2.156504 1.089498 12 H 2.158453 3.432284 3.913055 3.416015 2.166533 13 S 2.550134 2.550133 3.858633 4.814531 4.814532 14 O 3.148520 3.148517 4.198457 5.016374 5.016377 15 O 3.746036 3.746036 5.071703 6.112294 6.112294 16 H 3.057674 2.170729 3.104564 4.378142 4.869305 17 H 3.338163 2.173037 2.778338 4.123197 4.825974 18 H 2.170729 3.057677 4.340248 4.869307 4.378142 19 H 2.173037 3.338162 4.522996 4.825972 4.123196 6 7 8 9 10 6 C 0.000000 7 C 2.562359 0.000000 8 C 3.746698 2.645094 0.000000 9 H 3.913055 4.605546 2.825307 0.000000 10 H 3.416960 5.361909 4.709725 2.486873 0.000000 11 H 2.158843 4.709725 5.361909 4.313243 2.483300 12 H 1.088201 2.825307 4.605547 5.001220 4.313243 13 S 3.858634 1.785899 1.785898 4.381026 5.822537 14 O 4.198462 2.639382 2.639381 4.681853 5.939011 15 O 5.071702 2.666457 2.666458 5.481703 7.120692 16 H 4.340244 3.136752 1.106916 3.225061 5.224837 17 H 4.522998 3.626491 1.106248 2.665306 4.850533 18 H 3.104562 1.106916 3.136753 5.166032 5.948613 19 H 2.778338 1.106248 3.626491 5.445740 5.892853 11 12 13 14 15 11 H 0.000000 12 H 2.486873 0.000000 13 S 5.822539 4.381028 0.000000 14 O 5.939015 4.681861 1.445164 0.000000 15 O 7.120692 5.481703 1.444316 2.488676 0.000000 16 H 5.948610 5.166028 2.441268 3.569347 2.802240 17 H 5.892856 5.445743 2.445085 2.838842 3.234201 18 H 5.224837 3.225057 2.441268 3.569347 2.802238 19 H 4.850533 2.665308 2.445085 2.838844 3.234201 16 17 18 19 16 H 0.000000 17 H 1.747049 0.000000 18 H 3.256578 4.211558 0.000000 19 H 4.211558 4.509348 1.747049 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4833779 0.7095635 0.6327266 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8755662402 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000316 0.000000 0.000242 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.951514302490E-01 A.U. after 12 cycles NFock= 11 Conv=0.94D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.43D-04 Max=7.78D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.83D-05 Max=4.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.56D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.93D-08 Max=6.89D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.32D-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 -0.000184243 0.000001482 0.000904129 2 6 -0.000184249 -0.000001436 0.000904114 3 6 -0.000384704 -0.000038150 -0.000144384 4 6 -0.000623929 0.000011781 -0.001342716 5 6 -0.000623915 -0.000011850 -0.001342667 6 6 -0.000384690 0.000038141 -0.000144312 7 6 -0.000196507 -0.000132597 0.001397255 8 6 -0.000196512 0.000132672 0.001397280 9 1 -0.000031799 -0.000003235 -0.000013446 10 1 -0.000057235 -0.000004137 -0.000197399 11 1 -0.000057234 0.000004126 -0.000197392 12 1 -0.000031796 0.000003234 -0.000013435 13 16 0.000898908 0.000000005 0.000207469 14 8 0.002984927 -0.000000028 0.000068524 15 8 -0.000807620 -0.000000025 -0.002144320 16 1 -0.000033751 0.000089820 0.000150547 17 1 -0.000025950 -0.000041942 0.000180107 18 1 -0.000033750 -0.000089811 0.000150547 19 1 -0.000025949 0.000041950 0.000180101 ------------------------------------------------------------------- Cartesian Forces: Max 0.002984927 RMS 0.000671229 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.005117236 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 11.71809 # 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 -0.705571 -0.711920 -0.334090 2 6 0 -0.705584 0.711890 -0.334124 3 6 0 -1.887714 1.412279 -0.122109 4 6 0 -3.072143 0.697344 0.117096 5 6 0 -3.072130 -0.697397 0.117128 6 6 0 -1.887688 -1.412321 -0.122044 7 6 0 0.652700 -1.323525 -0.442808 8 6 0 0.652675 1.323515 -0.442876 9 1 0 -1.894448 2.500461 -0.118296 10 1 0 -3.995472 1.241659 0.312508 11 1 0 -3.995449 -1.241720 0.312564 12 1 0 -1.894402 -2.500503 -0.118181 13 16 0 1.698811 0.000020 0.142232 14 8 0 1.698124 0.000058 1.587387 15 8 0 2.963395 0.000013 -0.555803 16 1 0 0.890228 1.636829 -1.477743 17 1 0 0.748070 2.251868 0.151375 18 1 0 0.890260 -1.636889 -1.477658 19 1 0 0.748112 -2.251845 0.151492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423809 0.000000 3 C 2.440208 1.390297 0.000000 4 C 2.791103 2.409235 1.404002 0.000000 5 C 2.409235 2.791103 2.431215 1.394741 0.000000 6 C 1.390297 2.440208 2.824599 2.431215 1.404002 7 C 1.493580 2.449421 3.747156 4.274560 3.818367 8 C 2.449421 1.493580 2.562099 3.818368 4.274560 9 H 3.432111 2.158464 1.088210 2.166473 3.415941 10 H 3.880464 3.394429 2.158853 1.089496 2.156541 11 H 3.394429 3.880465 3.416898 2.156541 1.089496 12 H 2.158464 3.432111 3.912789 3.415941 2.166473 13 S 2.552409 2.552409 3.863614 4.821711 4.821711 14 O 3.158597 3.158596 4.216039 5.040180 5.040182 15 O 3.743971 3.743971 5.071079 6.112838 6.112838 16 H 3.061232 2.170252 3.099214 4.373389 4.867495 17 H 3.336583 2.172638 2.779760 4.124530 4.826310 18 H 2.170252 3.061234 4.341898 4.867497 4.373389 19 H 2.172638 3.336582 4.521973 4.826308 4.124529 6 7 8 9 10 6 C 0.000000 7 C 2.562099 0.000000 8 C 3.747156 2.647040 0.000000 9 H 3.912789 4.606099 2.824605 0.000000 10 H 3.416898 5.362479 4.709838 2.486860 0.000000 11 H 2.158853 4.709838 5.362479 4.313208 2.483378 12 H 1.088210 2.824605 4.606099 5.000964 4.313208 13 S 3.863615 1.785607 1.785606 4.385384 5.830567 14 O 4.216043 2.639408 2.639407 4.697654 5.965226 15 O 5.071079 2.665301 2.665302 5.481085 7.121901 16 H 4.341895 3.145029 1.107044 3.216889 5.218354 17 H 4.521975 3.625684 1.106379 2.667850 4.852595 18 H 3.099213 1.107044 3.145030 5.169152 5.946521 19 H 2.779760 1.106379 3.625684 5.444293 5.893393 11 12 13 14 15 11 H 0.000000 12 H 2.486860 0.000000 13 S 5.830568 4.385386 0.000000 14 O 5.965230 4.697661 1.445155 0.000000 15 O 7.121901 5.481085 1.444447 2.488810 0.000000 16 H 5.946519 5.169148 2.440752 3.567456 2.797707 17 H 5.893396 5.444295 2.444343 2.834675 3.237069 18 H 5.218353 3.216886 2.440752 3.567456 2.797705 19 H 4.852594 2.667852 2.444343 2.834676 3.237068 16 17 18 19 16 H 0.000000 17 H 1.747142 0.000000 18 H 3.273718 4.218578 0.000000 19 H 4.218577 4.503714 1.747142 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4857997 0.7079758 0.6311819 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7865907794 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000310 0.000000 0.000250 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.954910376959E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.45D-04 Max=7.88D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.82D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.54D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.90D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.25D-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 -0.000178294 0.000001126 0.000869550 2 6 -0.000178299 -0.000001081 0.000869538 3 6 -0.000364823 -0.000037333 -0.000143320 4 6 -0.000584898 0.000011821 -0.001297027 5 6 -0.000584886 -0.000011890 -0.001296983 6 6 -0.000364810 0.000037324 -0.000143255 7 6 -0.000189494 -0.000128345 0.001361016 8 6 -0.000189499 0.000128418 0.001361037 9 1 -0.000030114 -0.000003169 -0.000013353 10 1 -0.000052768 -0.000004096 -0.000190331 11 1 -0.000052767 0.000004086 -0.000190323 12 1 -0.000030112 0.000003168 -0.000013343 13 16 0.000850637 0.000000006 0.000203396 14 8 0.002884044 -0.000000024 0.000040438 15 8 -0.000818695 -0.000000027 -0.002064100 16 1 -0.000032220 0.000087395 0.000148268 17 1 -0.000025390 -0.000042426 0.000175265 18 1 -0.000032220 -0.000087384 0.000148268 19 1 -0.000025390 0.000042432 0.000175257 ------------------------------------------------------------------- Cartesian Forces: Max 0.002884044 RMS 0.000648443 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005338493 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 11.96232 # 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 -0.706827 -0.711832 -0.327272 2 6 0 -0.706841 0.711802 -0.327307 3 6 0 -1.890513 1.412142 -0.123266 4 6 0 -3.076770 0.697356 0.106897 5 6 0 -3.076758 -0.697409 0.106929 6 6 0 -1.890487 -1.412184 -0.123201 7 6 0 0.651143 -1.324496 -0.432036 8 6 0 0.651118 1.324487 -0.432104 9 1 0 -1.897227 2.500334 -0.119571 10 1 0 -4.001608 1.241696 0.294947 11 1 0 -4.001586 -1.241758 0.295004 12 1 0 -1.897181 -2.500376 -0.119454 13 16 0 1.701194 0.000020 0.142787 14 8 0 1.715164 0.000058 1.587869 15 8 0 2.958723 0.000013 -0.568139 16 1 0 0.887461 1.645485 -1.465027 17 1 0 0.745724 2.248943 0.168555 18 1 0 0.887494 -1.645544 -1.464942 19 1 0 0.745766 -2.248920 0.168671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423635 0.000000 3 C 2.440081 1.390391 0.000000 4 C 2.791226 2.409421 1.403960 0.000000 5 C 2.409421 2.791227 2.431126 1.394765 0.000000 6 C 1.390391 2.440081 2.824327 2.431126 1.403960 7 C 1.493458 2.449817 3.747605 4.275006 3.818503 8 C 2.449817 1.493458 2.561826 3.818503 4.275006 9 H 3.431939 2.158476 1.088219 2.166412 3.415868 10 H 3.880595 3.394625 2.158861 1.089493 2.156578 11 H 3.394625 3.880595 3.416836 2.156578 1.089493 12 H 2.158476 3.431939 3.912526 3.415868 2.166412 13 S 2.554654 2.554653 3.868492 4.828717 4.828718 14 O 3.168690 3.168688 4.233541 5.063807 5.063809 15 O 3.741791 3.741792 5.070218 6.113031 6.113031 16 H 3.064831 2.169786 3.093850 4.368642 4.865720 17 H 3.334957 2.172239 2.781212 4.125856 4.826609 18 H 2.169786 3.064833 4.343600 4.865722 4.368642 19 H 2.172239 3.334956 4.520903 4.826607 4.125855 6 7 8 9 10 6 C 0.000000 7 C 2.561826 0.000000 8 C 3.747605 2.648983 0.000000 9 H 3.912526 4.606642 2.823890 0.000000 10 H 3.416836 5.363017 4.709917 2.486849 0.000000 11 H 2.158861 4.709917 5.363017 4.313172 2.483455 12 H 1.088219 2.823890 4.606642 5.000710 4.313172 13 S 3.868493 1.785321 1.785321 4.389651 5.838396 14 O 4.233545 2.639432 2.639431 4.713396 5.991227 15 O 5.070218 2.664165 2.664166 5.480244 7.122704 16 H 4.343597 3.153365 1.107171 3.208661 5.211867 17 H 4.520905 3.624793 1.106508 2.670469 4.854656 18 H 3.093849 1.107171 3.153365 5.172330 5.944467 19 H 2.781212 1.106508 3.624793 5.442784 5.893887 11 12 13 14 15 11 H 0.000000 12 H 2.486849 0.000000 13 S 5.838397 4.389652 0.000000 14 O 5.991230 4.713402 1.445149 0.000000 15 O 7.122704 5.480243 1.444575 2.488937 0.000000 16 H 5.944465 5.172327 2.440243 3.565487 2.793227 17 H 5.893889 5.442787 2.443612 2.830504 3.240026 18 H 5.211866 3.208658 2.440242 3.565488 2.793225 19 H 4.854655 2.670470 2.443612 2.830505 3.240026 16 17 18 19 16 H 0.000000 17 H 1.747238 0.000000 18 H 3.291030 4.225570 0.000000 19 H 4.225569 4.497862 1.747238 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4881320 0.7064280 0.6296769 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6996908125 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000303 0.000000 0.000257 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.958192607141E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.46D-04 Max=7.98D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.81D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.51D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.87D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.52D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000172378 0.000000656 0.000835918 2 6 -0.000172382 -0.000000613 0.000835907 3 6 -0.000345406 -0.000036523 -0.000141933 4 6 -0.000547553 0.000011752 -0.001252154 5 6 -0.000547542 -0.000011819 -0.001252113 6 6 -0.000345395 0.000036513 -0.000141873 7 6 -0.000182540 -0.000124040 0.001324707 8 6 -0.000182545 0.000124111 0.001324728 9 1 -0.000028478 -0.000003104 -0.000013219 10 1 -0.000048505 -0.000004057 -0.000183419 11 1 -0.000048505 0.000004047 -0.000183413 12 1 -0.000028476 0.000003103 -0.000013210 13 16 0.000804229 0.000000006 0.000198972 14 8 0.002784253 -0.000000019 0.000013596 15 8 -0.000827637 -0.000000030 -0.001985094 16 1 -0.000030757 0.000084917 0.000145940 17 1 -0.000024813 -0.000042874 0.000170363 18 1 -0.000030756 -0.000084907 0.000145939 19 1 -0.000024812 0.000042880 0.000170357 ------------------------------------------------------------------- Cartesian Forces: Max 0.002784253 RMS 0.000626061 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005574884 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 12.20656 # 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 -0.708080 -0.711745 -0.320488 2 6 0 -0.708094 0.711716 -0.320523 3 6 0 -1.893252 1.412007 -0.124451 4 6 0 -3.081258 0.697369 0.096707 5 6 0 -3.081245 -0.697423 0.096739 6 6 0 -1.893226 -1.412050 -0.124385 7 6 0 0.649588 -1.325465 -0.421186 8 6 0 0.649562 1.325456 -0.421254 9 1 0 -1.899944 2.500208 -0.120876 10 1 0 -4.007539 1.241733 0.277429 11 1 0 -4.007516 -1.241796 0.277486 12 1 0 -1.899898 -2.500251 -0.120758 13 16 0 1.703518 0.000020 0.143347 14 8 0 1.732191 0.000058 1.588210 15 8 0 2.953840 0.000013 -0.580429 16 1 0 0.884745 1.654224 -1.452131 17 1 0 0.743356 2.245907 0.185886 18 1 0 0.884777 -1.654282 -1.452046 19 1 0 0.743397 -2.245883 0.186001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423461 0.000000 3 C 2.439956 1.390487 0.000000 4 C 2.791349 2.409605 1.403915 0.000000 5 C 2.409605 2.791349 2.431038 1.394791 0.000000 6 C 1.390487 2.439956 2.824057 2.431038 1.403915 7 C 1.493336 2.450211 3.748045 4.275427 3.818612 8 C 2.450211 1.493336 2.561540 3.818612 4.275428 9 H 3.431768 2.158489 1.088228 2.166351 3.415798 10 H 3.880723 3.394820 2.158867 1.089490 2.156616 11 H 3.394820 3.880723 3.416773 2.156616 1.089490 12 H 2.158489 3.431768 3.912265 3.415798 2.166351 13 S 2.556865 2.556864 3.873264 4.835551 4.835551 14 O 3.178792 3.178790 4.250959 5.087251 5.087252 15 O 3.739496 3.739496 5.069117 6.112874 6.112874 16 H 3.068471 2.169330 3.088474 4.363903 4.863982 17 H 3.333285 2.171842 2.782696 4.127178 4.826874 18 H 2.169330 3.068473 4.345352 4.863983 4.363903 19 H 2.171842 3.333284 4.519785 4.826872 4.127177 6 7 8 9 10 6 C 0.000000 7 C 2.561540 0.000000 8 C 3.748045 2.650921 0.000000 9 H 3.912265 4.607176 2.823164 0.000000 10 H 3.416773 5.363524 4.709964 2.486838 0.000000 11 H 2.158867 4.709964 5.363525 4.313137 2.483529 12 H 1.088228 2.823164 4.607176 5.000459 4.313137 13 S 3.873265 1.785042 1.785042 4.393824 5.846024 14 O 4.250962 2.639453 2.639453 4.729073 6.017010 15 O 5.069117 2.663048 2.663049 5.479178 7.123102 16 H 4.345350 3.161754 1.107297 3.200379 5.205378 17 H 4.519787 3.623814 1.106637 2.673164 4.856721 18 H 3.088473 1.107297 3.161755 5.175565 5.942453 19 H 2.782697 1.106637 3.623813 5.441214 5.894338 11 12 13 14 15 11 H 0.000000 12 H 2.486838 0.000000 13 S 5.846025 4.393826 0.000000 14 O 6.017012 4.729079 1.445147 0.000000 15 O 7.123102 5.479177 1.444700 2.489060 0.000000 16 H 5.942451 5.175562 2.439740 3.563440 2.788805 17 H 5.894340 5.441216 2.442894 2.826331 3.243073 18 H 5.205378 3.200376 2.439739 3.563440 2.788804 19 H 4.856721 2.673165 2.442894 2.826332 3.243072 16 17 18 19 16 H 0.000000 17 H 1.747335 0.000000 18 H 3.308505 4.232528 0.000000 19 H 4.232527 4.491790 1.747335 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4903767 0.7049199 0.6282113 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6148727460 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000297 0.000000 0.000265 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.961362938801E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.47D-04 Max=8.08D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.80D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.49D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.55D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.84D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.51D-09 Max=3.13D-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 -0.000166436 0.000000212 0.000803169 2 6 -0.000166441 -0.000000170 0.000803159 3 6 -0.000326611 -0.000035723 -0.000140238 4 6 -0.000511768 0.000011706 -0.001208095 5 6 -0.000511758 -0.000011772 -0.001208058 6 6 -0.000326601 0.000035713 -0.000140187 7 6 -0.000175659 -0.000119703 0.001288368 8 6 -0.000175663 0.000119771 0.001288387 9 1 -0.000026892 -0.000003040 -0.000013049 10 1 -0.000044440 -0.000004020 -0.000176658 11 1 -0.000044440 0.000004010 -0.000176653 12 1 -0.000026891 0.000003039 -0.000013040 13 16 0.000759633 0.000000007 0.000194271 14 8 0.002685649 -0.000000015 -0.000011959 15 8 -0.000834527 -0.000000033 -0.001907360 16 1 -0.000029357 0.000082391 0.000143563 17 1 -0.000024221 -0.000043285 0.000165411 18 1 -0.000029356 -0.000082381 0.000143563 19 1 -0.000024221 0.000043291 0.000165405 ------------------------------------------------------------------- Cartesian Forces: Max 0.002685649 RMS 0.000604086 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005827310 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 12.45079 # 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 -0.709329 -0.711658 -0.313737 2 6 0 -0.709342 0.711629 -0.313772 3 6 0 -1.895932 1.411874 -0.125662 4 6 0 -3.085607 0.697382 0.086525 5 6 0 -3.085594 -0.697437 0.086557 6 6 0 -1.895906 -1.411916 -0.125595 7 6 0 0.648034 -1.326430 -0.410259 8 6 0 0.648009 1.326421 -0.410327 9 1 0 -1.902600 2.500084 -0.122208 10 1 0 -4.013265 1.241769 0.259952 11 1 0 -4.013242 -1.241833 0.260009 12 1 0 -1.902553 -2.500127 -0.122090 13 16 0 1.705783 0.000020 0.143912 14 8 0 1.749202 0.000058 1.588408 15 8 0 2.948746 0.000012 -0.592669 16 1 0 0.882078 1.663040 -1.439054 17 1 0 0.740966 2.242758 0.203364 18 1 0 0.882110 -1.663098 -1.438969 19 1 0 0.741008 -2.242733 0.203479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423287 0.000000 3 C 2.439834 1.390584 0.000000 4 C 2.791469 2.409787 1.403869 0.000000 5 C 2.409787 2.791469 2.430951 1.394819 0.000000 6 C 1.390584 2.439834 2.823790 2.430951 1.403869 7 C 1.493216 2.450605 3.748475 4.275826 3.818696 8 C 2.450605 1.493216 2.561245 3.818696 4.275826 9 H 3.431599 2.158502 1.088236 2.166290 3.415728 10 H 3.880849 3.395012 2.158872 1.089488 2.156654 11 H 3.395012 3.880849 3.416709 2.156654 1.089488 12 H 2.158502 3.431599 3.912008 3.415728 2.166290 13 S 2.559041 2.559041 3.877931 4.842212 4.842213 14 O 3.188898 3.188897 4.268286 5.110508 5.110509 15 O 3.737083 3.737083 5.067776 6.112367 6.112367 16 H 3.072150 2.168885 3.083087 4.359175 4.862279 17 H 3.331565 2.171447 2.784216 4.128498 4.827106 18 H 2.168885 3.072152 4.347154 4.862281 4.359175 19 H 2.171446 3.331564 4.518621 4.827104 4.128498 6 7 8 9 10 6 C 0.000000 7 C 2.561245 0.000000 8 C 3.748475 2.652851 0.000000 9 H 3.912008 4.607702 2.822429 0.000000 10 H 3.416709 5.364004 4.709980 2.486827 0.000000 11 H 2.158872 4.709980 5.364004 4.313101 2.483602 12 H 1.088236 2.822429 4.607702 5.000211 4.313101 13 S 3.877932 1.784770 1.784770 4.397904 5.853453 14 O 4.268289 2.639472 2.639471 4.744681 6.042571 15 O 5.067775 2.661953 2.661953 5.477887 7.123097 16 H 4.347152 3.170193 1.107421 3.192046 5.198891 17 H 4.518623 3.622743 1.106766 2.675940 4.858795 18 H 3.083086 1.107421 3.170194 5.178856 5.940478 19 H 2.784216 1.106766 3.622743 5.439582 5.894748 11 12 13 14 15 11 H 0.000000 12 H 2.486827 0.000000 13 S 5.853453 4.397906 0.000000 14 O 6.042573 4.744685 1.445149 0.000000 15 O 7.123097 5.477886 1.444821 2.489177 0.000000 16 H 5.940476 5.178854 2.439244 3.561312 2.784447 17 H 5.894750 5.439583 2.442187 2.822161 3.246208 18 H 5.198891 3.192043 2.439243 3.561313 2.784446 19 H 4.858795 2.675941 2.442187 2.822162 3.246208 16 17 18 19 16 H 0.000000 17 H 1.747433 0.000000 18 H 3.326138 4.239444 0.000000 19 H 4.239444 4.485491 1.747433 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4925360 0.7034514 0.6267847 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5321418996 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000291 0.000000 0.000272 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.964423318387E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.48D-04 Max=8.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.79D-05 Max=4.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.47D-06 Max=7.85D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.82D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.81D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-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 -0.000160507 -0.000000242 0.000771276 2 6 -0.000160510 0.000000282 0.000771266 3 6 -0.000308400 -0.000034931 -0.000138289 4 6 -0.000477521 0.000011650 -0.001164832 5 6 -0.000477512 -0.000011714 -0.001164799 6 6 -0.000308391 0.000034921 -0.000138243 7 6 -0.000168859 -0.000115340 0.001252035 8 6 -0.000168862 0.000115406 0.001252051 9 1 -0.000025357 -0.000002977 -0.000012851 10 1 -0.000040567 -0.000003983 -0.000170043 11 1 -0.000040566 0.000003974 -0.000170037 12 1 -0.000025356 0.000002976 -0.000012844 13 16 0.000716801 0.000000006 0.000189352 14 8 0.002588318 -0.000000010 -0.000036200 15 8 -0.000839445 -0.000000034 -0.001830948 16 1 -0.000028016 0.000079819 0.000141142 17 1 -0.000023618 -0.000043656 0.000160414 18 1 -0.000028016 -0.000079810 0.000141142 19 1 -0.000023617 0.000043663 0.000160408 ------------------------------------------------------------------- Cartesian Forces: Max 0.002588318 RMS 0.000582518 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006096640 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 12.69502 # 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 -0.710573 -0.711572 -0.307019 2 6 0 -0.710586 0.711543 -0.307053 3 6 0 -1.898551 1.411742 -0.126898 4 6 0 -3.089817 0.697396 0.076352 5 6 0 -3.089804 -0.697451 0.076384 6 6 0 -1.898525 -1.411784 -0.126831 7 6 0 0.646484 -1.327389 -0.399256 8 6 0 0.646459 1.327382 -0.399323 9 1 0 -1.905192 2.499962 -0.123567 10 1 0 -4.018787 1.241804 0.242517 11 1 0 -4.018764 -1.241869 0.242574 12 1 0 -1.905145 -2.500004 -0.123448 13 16 0 1.707988 0.000020 0.144481 14 8 0 1.766192 0.000058 1.588462 15 8 0 2.943441 0.000012 -0.604856 16 1 0 0.879460 1.671932 -1.425797 17 1 0 0.738557 2.239493 0.220985 18 1 0 0.879492 -1.671988 -1.425712 19 1 0 0.738598 -2.239468 0.221100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423115 0.000000 3 C 2.439713 1.390682 0.000000 4 C 2.791588 2.409966 1.403821 0.000000 5 C 2.409966 2.791588 2.430864 1.394847 0.000000 6 C 1.390682 2.439713 2.823526 2.430864 1.403821 7 C 1.493098 2.450997 3.748896 4.276202 3.818756 8 C 2.450997 1.493098 2.560939 3.818757 4.276202 9 H 3.431431 2.158516 1.088245 2.166228 3.415660 10 H 3.880973 3.395203 2.158876 1.089485 2.156692 11 H 3.395203 3.880973 3.416645 2.156692 1.089485 12 H 2.158516 3.431431 3.911753 3.415660 2.166228 13 S 2.561182 2.561182 3.882491 4.848702 4.848702 14 O 3.199004 3.199003 4.285517 5.133574 5.133575 15 O 3.734551 3.734552 5.066193 6.111512 6.111512 16 H 3.075867 2.168451 3.077691 4.354460 4.860615 17 H 3.329797 2.171053 2.785774 4.129821 4.827307 18 H 2.168451 3.075868 4.349004 4.860616 4.354460 19 H 2.171053 3.329796 4.517410 4.827306 4.129821 6 7 8 9 10 6 C 0.000000 7 C 2.560939 0.000000 8 C 3.748897 2.654771 0.000000 9 H 3.911753 4.608218 2.821685 0.000000 10 H 3.416645 5.364456 4.709969 2.486818 0.000000 11 H 2.158876 4.709969 5.364456 4.313066 2.483673 12 H 1.088245 2.821685 4.608218 4.999966 4.313066 13 S 3.882492 1.784505 1.784505 4.401890 5.860683 14 O 4.285520 2.639486 2.639485 4.760213 6.067907 15 O 5.066193 2.660879 2.660880 5.476370 7.122690 16 H 4.349002 3.178678 1.107544 3.183665 5.192408 17 H 4.517411 3.621578 1.106893 2.678800 4.860882 18 H 3.077690 1.107544 3.178678 5.182202 5.938545 19 H 2.785774 1.106893 3.621578 5.437887 5.895119 11 12 13 14 15 11 H 0.000000 12 H 2.486818 0.000000 13 S 5.860683 4.401891 0.000000 14 O 6.067909 4.760217 1.445153 0.000000 15 O 7.122690 5.476370 1.444939 2.489289 0.000000 16 H 5.938543 5.182199 2.438755 3.559104 2.780158 17 H 5.895121 5.437888 2.441494 2.817996 3.249432 18 H 5.192408 3.183663 2.438755 3.559104 2.780157 19 H 4.860881 2.678801 2.441494 2.817996 3.249431 16 17 18 19 16 H 0.000000 17 H 1.747533 0.000000 18 H 3.343920 4.246312 0.000000 19 H 4.246311 4.478961 1.747533 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4946117 0.7020223 0.6253970 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4515027140 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000285 0.000000 0.000280 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967375691412E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.50D-04 Max=8.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.78D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.44D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.78D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-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 -0.000154601 -0.000000704 0.000740206 2 6 -0.000154604 0.000000742 0.000740198 3 6 -0.000290777 -0.000034150 -0.000136116 4 6 -0.000444769 0.000011585 -0.001122355 5 6 -0.000444762 -0.000011646 -0.001122327 6 6 -0.000290770 0.000034140 -0.000136076 7 6 -0.000162145 -0.000110963 0.001215740 8 6 -0.000162149 0.000111027 0.001215754 9 1 -0.000023873 -0.000002914 -0.000012628 10 1 -0.000036879 -0.000003948 -0.000163569 11 1 -0.000036879 0.000003939 -0.000163564 12 1 -0.000023872 0.000002914 -0.000012622 13 16 0.000675689 0.000000007 0.000184260 14 8 0.002492329 -0.000000007 -0.000059117 15 8 -0.000842465 -0.000000035 -0.001755896 16 1 -0.000026733 0.000077208 0.000138679 17 1 -0.000023004 -0.000043988 0.000155379 18 1 -0.000026733 -0.000077200 0.000138679 19 1 -0.000023004 0.000043994 0.000155374 ------------------------------------------------------------------- Cartesian Forces: Max 0.002492329 RMS 0.000561357 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006384249 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 12.93925 # 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 -0.711810 -0.711486 -0.300332 2 6 0 -0.711823 0.711457 -0.300367 3 6 0 -1.901109 1.411612 -0.128158 4 6 0 -3.093888 0.697411 0.066188 5 6 0 -3.093875 -0.697467 0.066221 6 6 0 -1.901083 -1.411654 -0.128091 7 6 0 0.644937 -1.328343 -0.388178 8 6 0 0.644912 1.328336 -0.388245 9 1 0 -1.907721 2.499841 -0.124951 10 1 0 -4.024109 1.241838 0.225123 11 1 0 -4.024086 -1.241904 0.225181 12 1 0 -1.907674 -2.499883 -0.124831 13 16 0 1.710135 0.000020 0.145055 14 8 0 1.783159 0.000058 1.588370 15 8 0 2.937927 0.000012 -0.616989 16 1 0 0.876889 1.680895 -1.412359 17 1 0 0.736128 2.236111 0.238745 18 1 0 0.876922 -1.680950 -1.412274 19 1 0 0.736170 -2.236084 0.238859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422943 0.000000 3 C 2.439594 1.390781 0.000000 4 C 2.791706 2.410143 1.403771 0.000000 5 C 2.410143 2.791706 2.430778 1.394877 0.000000 6 C 1.390781 2.439594 2.823266 2.430778 1.403771 7 C 1.492981 2.451387 3.749309 4.276557 3.818795 8 C 2.451387 1.492981 2.560626 3.818795 4.276557 9 H 3.431265 2.158531 1.088254 2.166167 3.415594 10 H 3.881095 3.395390 2.158879 1.089483 2.156731 11 H 3.395390 3.881095 3.416580 2.156731 1.089483 12 H 2.158531 3.431265 3.911502 3.415594 2.166167 13 S 2.563285 2.563285 3.886943 4.855019 4.855020 14 O 3.209106 3.209105 4.302649 5.156445 5.156447 15 O 3.731900 3.731900 5.064369 6.110309 6.110309 16 H 3.079619 2.168028 3.072289 4.349760 4.858988 17 H 3.327981 2.170662 2.787371 4.131149 4.827480 18 H 2.168028 3.079621 4.350902 4.858989 4.349760 19 H 2.170662 3.327980 4.516152 4.827479 4.131149 6 7 8 9 10 6 C 0.000000 7 C 2.560625 0.000000 8 C 3.749309 2.656680 0.000000 9 H 3.911502 4.608725 2.820936 0.000000 10 H 3.416580 5.364882 4.709931 2.486809 0.000000 11 H 2.158879 4.709931 5.364882 4.313032 2.483742 12 H 1.088254 2.820936 4.608725 4.999724 4.313032 13 S 3.886943 1.784246 1.784246 4.405779 5.867715 14 O 4.302651 2.639496 2.639496 4.775665 6.093014 15 O 5.064369 2.659828 2.659828 5.474627 7.121883 16 H 4.350900 3.187203 1.107665 3.175240 5.185933 17 H 4.516153 3.620315 1.107020 2.681747 4.862984 18 H 3.072289 1.107665 3.187204 5.185600 5.936654 19 H 2.787371 1.107020 3.620315 5.436129 5.895455 11 12 13 14 15 11 H 0.000000 12 H 2.486809 0.000000 13 S 5.867716 4.405780 0.000000 14 O 6.093016 4.775669 1.445161 0.000000 15 O 7.121883 5.474627 1.445054 2.489396 0.000000 16 H 5.936653 5.185598 2.438273 3.556812 2.775942 17 H 5.895456 5.436131 2.440814 2.813840 3.252743 18 H 5.185932 3.175238 2.438273 3.556812 2.775942 19 H 4.862984 2.681748 2.440814 2.813840 3.252743 16 17 18 19 16 H 0.000000 17 H 1.747634 0.000000 18 H 3.361845 4.253123 0.000000 19 H 4.253122 4.472195 1.747634 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4966057 0.7006326 0.6240479 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3729590416 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000278 0.000000 0.000287 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.970222000414E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.51D-04 Max=8.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.77D-05 Max=4.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.42D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.59D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.75D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.19D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.49D-09 Max=3.12D-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 -0.000148732 -0.000001169 0.000709941 2 6 -0.000148735 0.000001206 0.000709935 3 6 -0.000273740 -0.000033380 -0.000133747 4 6 -0.000413474 0.000011510 -0.001080659 5 6 -0.000413468 -0.000011569 -0.001080635 6 6 -0.000273734 0.000033370 -0.000133712 7 6 -0.000155527 -0.000106583 0.001179514 8 6 -0.000155531 0.000106644 0.001179526 9 1 -0.000022440 -0.000002853 -0.000012386 10 1 -0.000033371 -0.000003915 -0.000157234 11 1 -0.000033371 0.000003906 -0.000157230 12 1 -0.000022439 0.000002852 -0.000012380 13 16 0.000636261 0.000000007 0.000179034 14 8 0.002397737 -0.000000005 -0.000080701 15 8 -0.000843660 -0.000000036 -0.001682238 16 1 -0.000025505 0.000074562 0.000136176 17 1 -0.000022383 -0.000044279 0.000150312 18 1 -0.000025505 -0.000074554 0.000136177 19 1 -0.000022383 0.000044285 0.000150308 ------------------------------------------------------------------- Cartesian Forces: Max 0.002397737 RMS 0.000540604 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006691271 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 13.18349 # 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 -0.713041 -0.711401 -0.293676 2 6 0 -0.713054 0.711372 -0.293711 3 6 0 -1.903605 1.411483 -0.129442 4 6 0 -3.097821 0.697426 0.056033 5 6 0 -3.097808 -0.697482 0.056066 6 6 0 -1.903578 -1.411526 -0.129374 7 6 0 0.643393 -1.329290 -0.377027 8 6 0 0.643368 1.329284 -0.377094 9 1 0 -1.910185 2.499721 -0.126359 10 1 0 -4.029230 1.241871 0.207770 11 1 0 -4.029207 -1.241938 0.207829 12 1 0 -1.910138 -2.499764 -0.126239 13 16 0 1.712223 0.000020 0.145631 14 8 0 1.800100 0.000058 1.588129 15 8 0 2.932203 0.000012 -0.629064 16 1 0 0.874366 1.689925 -1.398741 17 1 0 0.733681 2.232608 0.256640 18 1 0 0.874399 -1.689979 -1.398655 19 1 0 0.733723 -2.232581 0.256753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422773 0.000000 3 C 2.439478 1.390881 0.000000 4 C 2.791821 2.410317 1.403721 0.000000 5 C 2.410317 2.791821 2.430694 1.394908 0.000000 6 C 1.390881 2.439478 2.823010 2.430694 1.403721 7 C 1.492866 2.451774 3.749712 4.276892 3.818814 8 C 2.451774 1.492866 2.560304 3.818814 4.276892 9 H 3.431101 2.158546 1.088262 2.166105 3.415529 10 H 3.881215 3.395576 2.158880 1.089480 2.156769 11 H 3.395576 3.881215 3.416516 2.156769 1.089480 12 H 2.158546 3.431101 3.911254 3.415529 2.166105 13 S 2.565349 2.565349 3.891286 4.861165 4.861166 14 O 3.219198 3.219197 4.319676 5.179118 5.179119 15 O 3.729128 3.729128 5.062303 6.108759 6.108759 16 H 3.083406 2.167616 3.066883 4.345077 4.857401 17 H 3.326115 2.170274 2.789011 4.132486 4.827626 18 H 2.167616 3.083407 4.352847 4.857402 4.345077 19 H 2.170274 3.326114 4.514848 4.827625 4.132485 6 7 8 9 10 6 C 0.000000 7 C 2.560304 0.000000 8 C 3.749712 2.658574 0.000000 9 H 3.911254 4.609222 2.820182 0.000000 10 H 3.416516 5.365284 4.709870 2.486801 0.000000 11 H 2.158880 4.709870 5.365284 4.312997 2.483809 12 H 1.088262 2.820182 4.609222 4.999485 4.312997 13 S 3.891287 1.783994 1.783994 4.409573 5.874550 14 O 4.319678 2.639502 2.639502 4.791033 6.117890 15 O 5.062303 2.658800 2.658800 5.472658 7.120678 16 H 4.352846 3.195764 1.107784 3.166773 5.179467 17 H 4.514849 3.618951 1.107145 2.684785 4.865107 18 H 3.066882 1.107784 3.195765 5.189050 5.934806 19 H 2.789011 1.107145 3.618951 5.434309 5.895756 11 12 13 14 15 11 H 0.000000 12 H 2.486801 0.000000 13 S 5.874551 4.409573 0.000000 14 O 6.117891 4.791037 1.445172 0.000000 15 O 7.120678 5.472658 1.445166 2.489499 0.000000 16 H 5.934805 5.189048 2.437800 3.554437 2.771805 17 H 5.895757 5.434310 2.440147 2.809696 3.256142 18 H 5.179467 3.166772 2.437800 3.554437 2.771804 19 H 4.865107 2.684786 2.440147 2.809697 3.256141 16 17 18 19 16 H 0.000000 17 H 1.747737 0.000000 18 H 3.379904 4.259871 0.000000 19 H 4.259870 4.465189 1.747737 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4985196 0.6992820 0.6227373 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2965146200 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000272 0.000000 0.000294 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.972964182700E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.52D-04 Max=8.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.76D-05 Max=4.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.40D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.60D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.72D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.48D-09 Max=3.12D-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 -0.000142923 -0.000001660 0.000680461 2 6 -0.000142926 0.000001694 0.000680454 3 6 -0.000257261 -0.000032617 -0.000131206 4 6 -0.000383614 0.000011399 -0.001039739 5 6 -0.000383608 -0.000011456 -0.001039719 6 6 -0.000257256 0.000032607 -0.000131177 7 6 -0.000149012 -0.000102211 0.001143386 8 6 -0.000149015 0.000102269 0.001143396 9 1 -0.000021057 -0.000002793 -0.000012124 10 1 -0.000030044 -0.000003880 -0.000151034 11 1 -0.000030044 0.000003871 -0.000151031 12 1 -0.000021056 0.000002792 -0.000012120 13 16 0.000598508 0.000000007 0.000173691 14 8 0.002304594 -0.000000002 -0.000100947 15 8 -0.000843113 -0.000000036 -0.001609993 16 1 -0.000024332 0.000071885 0.000133636 17 1 -0.000021755 -0.000044528 0.000145218 18 1 -0.000024332 -0.000071877 0.000133636 19 1 -0.000021755 0.000044534 0.000145214 ------------------------------------------------------------------- Cartesian Forces: Max 0.002304594 RMS 0.000520258 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007019018 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 13.42772 # 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 -0.714263 -0.711316 -0.287052 2 6 0 -0.714277 0.711288 -0.287087 3 6 0 -1.906037 1.411357 -0.130749 4 6 0 -3.101616 0.697442 0.045889 5 6 0 -3.101603 -0.697499 0.045922 6 6 0 -1.906010 -1.411400 -0.130681 7 6 0 0.641854 -1.330229 -0.365803 8 6 0 0.641829 1.330223 -0.365870 9 1 0 -1.912584 2.499604 -0.127790 10 1 0 -4.034152 1.241904 0.190459 11 1 0 -4.034129 -1.241971 0.190518 12 1 0 -1.912537 -2.499647 -0.127669 13 16 0 1.714252 0.000020 0.146211 14 8 0 1.817009 0.000058 1.587739 15 8 0 2.926271 0.000011 -0.641079 16 1 0 0.871890 1.699019 -1.384942 17 1 0 0.731218 2.228983 0.274665 18 1 0 0.871923 -1.699072 -1.384856 19 1 0 0.731259 -2.228955 0.274778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422605 0.000000 3 C 2.439364 1.390982 0.000000 4 C 2.791935 2.410488 1.403669 0.000000 5 C 2.410488 2.791935 2.430610 1.394940 0.000000 6 C 1.390982 2.439364 2.822757 2.430610 1.403669 7 C 1.492752 2.452159 3.750106 4.277208 3.818814 8 C 2.452159 1.492752 2.559977 3.818814 4.277208 9 H 3.430940 2.158562 1.088270 2.166045 3.415465 10 H 3.881333 3.395758 2.158880 1.089478 2.156808 11 H 3.395758 3.881333 3.416451 2.156808 1.089478 12 H 2.158562 3.430940 3.911011 3.415465 2.166045 13 S 2.567373 2.567373 3.895519 4.867140 4.867140 14 O 3.229277 3.229277 4.336593 5.201588 5.201589 15 O 3.726233 3.726233 5.059993 6.106862 6.106862 16 H 3.087225 2.167215 3.061474 4.340413 4.855853 17 H 3.324199 2.169888 2.790696 4.133833 4.827746 18 H 2.167215 3.087226 4.354838 4.855854 4.340413 19 H 2.169888 3.324199 4.513497 4.827745 4.133832 6 7 8 9 10 6 C 0.000000 7 C 2.559977 0.000000 8 C 3.750106 2.660453 0.000000 9 H 3.911011 4.609710 2.819426 0.000000 10 H 3.416451 5.365662 4.709787 2.486793 0.000000 11 H 2.158880 4.709787 5.365662 4.312963 2.483875 12 H 1.088270 2.819426 4.609710 4.999251 4.312963 13 S 3.895520 1.783749 1.783749 4.413269 5.881189 14 O 4.336595 2.639504 2.639503 4.806312 6.142529 15 O 5.059993 2.657796 2.657796 5.470462 7.119076 16 H 4.354837 3.204357 1.107901 3.158269 5.173015 17 H 4.513498 3.617483 1.107269 2.687916 4.867254 18 H 3.061474 1.107901 3.204357 5.192550 5.933003 19 H 2.790696 1.107269 3.617482 5.432425 5.896025 11 12 13 14 15 11 H 0.000000 12 H 2.486793 0.000000 13 S 5.881189 4.413269 0.000000 14 O 6.142530 4.806315 1.445186 0.000000 15 O 7.119076 5.470461 1.445273 2.489596 0.000000 16 H 5.933002 5.192549 2.437334 3.551978 2.767750 17 H 5.896026 5.432426 2.439495 2.805569 3.259626 18 H 5.173015 3.158268 2.437334 3.551978 2.767749 19 H 4.867254 2.687917 2.439495 2.805569 3.259626 16 17 18 19 16 H 0.000000 17 H 1.747840 0.000000 18 H 3.398091 4.266547 0.000000 19 H 4.266547 4.457938 1.747840 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5003553 0.6979706 0.6214649 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2221718006 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000266 0.000000 0.000301 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.975604167755E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=8.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.75D-05 Max=4.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.37D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.61D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.69D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-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 -0.000137159 -0.000002131 0.000651752 2 6 -0.000137161 0.000002164 0.000651747 3 6 -0.000241397 -0.000031871 -0.000128505 4 6 -0.000355120 0.000011308 -0.000999596 5 6 -0.000355115 -0.000011363 -0.000999578 6 6 -0.000241393 0.000031861 -0.000128480 7 6 -0.000142598 -0.000097850 0.001107377 8 6 -0.000142600 0.000097907 0.001107385 9 1 -0.000019727 -0.000002733 -0.000011849 10 1 -0.000026881 -0.000003847 -0.000144972 11 1 -0.000026881 0.000003839 -0.000144969 12 1 -0.000019726 0.000002733 -0.000011846 13 16 0.000562321 0.000000007 0.000168280 14 8 0.002212947 0.000000000 -0.000119867 15 8 -0.000840850 -0.000000036 -0.001539204 16 1 -0.000023209 0.000069179 0.000131059 17 1 -0.000021121 -0.000044733 0.000140105 18 1 -0.000023208 -0.000069172 0.000131060 19 1 -0.000021122 0.000044738 0.000140101 ------------------------------------------------------------------- Cartesian Forces: Max 0.002212947 RMS 0.000500315 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007369634 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 13.67195 # 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 -0.715477 -0.711233 -0.280458 2 6 0 -0.715491 0.711205 -0.280493 3 6 0 -1.908405 1.411233 -0.132078 4 6 0 -3.105274 0.697458 0.035754 5 6 0 -3.105261 -0.697515 0.035788 6 6 0 -1.908378 -1.411276 -0.132009 7 6 0 0.640319 -1.331159 -0.354510 8 6 0 0.640294 1.331154 -0.354576 9 1 0 -1.914917 2.499488 -0.129242 10 1 0 -4.038876 1.241935 0.173190 11 1 0 -4.038853 -1.242003 0.173249 12 1 0 -1.914870 -2.499531 -0.129121 13 16 0 1.716222 0.000020 0.146793 14 8 0 1.833885 0.000058 1.587198 15 8 0 2.920131 0.000011 -0.653031 16 1 0 0.869460 1.708172 -1.370962 17 1 0 0.728737 2.225234 0.292815 18 1 0 0.869493 -1.708225 -1.370876 19 1 0 0.728779 -2.225205 0.292928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422438 0.000000 3 C 2.439253 1.391082 0.000000 4 C 2.792047 2.410656 1.403616 0.000000 5 C 2.410656 2.792047 2.430527 1.394973 0.000000 6 C 1.391082 2.439253 2.822509 2.430527 1.403616 7 C 1.492641 2.452540 3.750491 4.277506 3.818796 8 C 2.452540 1.492641 2.559645 3.818796 4.277506 9 H 3.430780 2.158578 1.088278 2.165984 3.415404 10 H 3.881448 3.395938 2.158879 1.089476 2.156846 11 H 3.395938 3.881448 3.416387 2.156846 1.089476 12 H 2.158578 3.430780 3.910771 3.415404 2.165984 13 S 2.569355 2.569355 3.899642 4.872943 4.872943 14 O 3.239339 3.239339 4.353396 5.223852 5.223853 15 O 3.723215 3.723215 5.057440 6.104618 6.104618 16 H 3.091075 2.166826 3.056066 4.335770 4.854346 17 H 3.322233 2.169507 2.792427 4.135193 4.827843 18 H 2.166826 3.091076 4.356874 4.854347 4.335770 19 H 2.169507 3.322233 4.512100 4.827842 4.135193 6 7 8 9 10 6 C 0.000000 7 C 2.559645 0.000000 8 C 3.750491 2.662313 0.000000 9 H 3.910771 4.610189 2.818667 0.000000 10 H 3.416387 5.366018 4.709685 2.486786 0.000000 11 H 2.158879 4.709685 5.366018 4.312930 2.483938 12 H 1.088278 2.818667 4.610189 4.999020 4.312930 13 S 3.899643 1.783510 1.783510 4.416867 5.887632 14 O 4.353398 2.639501 2.639501 4.821498 6.166928 15 O 5.057440 2.656816 2.656817 5.468038 7.117078 16 H 4.356873 3.212976 1.108016 3.149731 5.166579 17 H 4.512101 3.615906 1.107392 2.691145 4.869428 18 H 3.056065 1.108016 3.212976 5.196099 5.931245 19 H 2.792427 1.107392 3.615906 5.430478 5.896265 11 12 13 14 15 11 H 0.000000 12 H 2.486786 0.000000 13 S 5.887632 4.416867 0.000000 14 O 6.166930 4.821500 1.445203 0.000000 15 O 7.117078 5.468038 1.445377 2.489690 0.000000 16 H 5.931244 5.196098 2.436877 3.549434 2.763782 17 H 5.896266 5.430479 2.438857 2.801461 3.263196 18 H 5.166579 3.149730 2.436877 3.549434 2.763782 19 H 4.869428 2.691145 2.438857 2.801462 3.263196 16 17 18 19 16 H 0.000000 17 H 1.747945 0.000000 18 H 3.416397 4.273146 0.000000 19 H 4.273146 4.450439 1.747945 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5021144 0.6966981 0.6202306 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1499335158 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000259 0.000000 0.000308 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.978143875011E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.54D-04 Max=8.66D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.74D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.35D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.62D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.67D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-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 -0.000131464 -0.000002601 0.000623799 2 6 -0.000131465 0.000002632 0.000623795 3 6 -0.000226114 -0.000031139 -0.000125660 4 6 -0.000327973 0.000011213 -0.000960225 5 6 -0.000327970 -0.000011265 -0.000960210 6 6 -0.000226111 0.000031129 -0.000125640 7 6 -0.000136294 -0.000093515 0.001071514 8 6 -0.000136296 0.000093569 0.001071521 9 1 -0.000018447 -0.000002675 -0.000011562 10 1 -0.000023881 -0.000003815 -0.000139042 11 1 -0.000023881 0.000003807 -0.000139040 12 1 -0.000018447 0.000002674 -0.000011559 13 16 0.000527700 0.000000007 0.000162812 14 8 0.002122832 0.000000002 -0.000137465 15 8 -0.000836953 -0.000000036 -0.001469880 16 1 -0.000022135 0.000066450 0.000128447 17 1 -0.000020484 -0.000044892 0.000134976 18 1 -0.000022134 -0.000066443 0.000128448 19 1 -0.000020484 0.000044897 0.000134972 ------------------------------------------------------------------- Cartesian Forces: Max 0.002122832 RMS 0.000480774 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007744501 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 13.91618 # 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 -0.716682 -0.711150 -0.273894 2 6 0 -0.716695 0.711123 -0.273929 3 6 0 -1.910708 1.411111 -0.133428 4 6 0 -3.108794 0.697474 0.025631 5 6 0 -3.108781 -0.697532 0.025665 6 6 0 -1.910681 -1.411154 -0.133360 7 6 0 0.638789 -1.332079 -0.343146 8 6 0 0.638764 1.332073 -0.343213 9 1 0 -1.917184 2.499375 -0.130715 10 1 0 -4.043404 1.241966 0.155962 11 1 0 -4.043381 -1.242035 0.156022 12 1 0 -1.917136 -2.499418 -0.130594 13 16 0 1.718133 0.000020 0.147377 14 8 0 1.850725 0.000058 1.586504 15 8 0 2.913784 0.000011 -0.664919 16 1 0 0.867075 1.717381 -1.356802 17 1 0 0.726242 2.221358 0.311086 18 1 0 0.867108 -1.717433 -1.356715 19 1 0 0.726284 -2.221328 0.311198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422273 0.000000 3 C 2.439144 1.391183 0.000000 4 C 2.792157 2.410821 1.403563 0.000000 5 C 2.410821 2.792157 2.430446 1.395006 0.000000 6 C 1.391183 2.439144 2.822266 2.430446 1.403563 7 C 1.492531 2.452917 3.750867 4.277787 3.818763 8 C 2.452917 1.492531 2.559309 3.818763 4.277787 9 H 3.430623 2.158594 1.088286 2.165924 3.415344 10 H 3.881561 3.396114 2.158877 1.089474 2.156884 11 H 3.396114 3.881561 3.416323 2.156884 1.089474 12 H 2.158594 3.430623 3.910536 3.415344 2.165924 13 S 2.571294 2.571294 3.903654 4.878574 4.878575 14 O 3.249380 3.249380 4.370081 5.245907 5.245907 15 O 3.720072 3.720072 5.054642 6.102029 6.102029 16 H 3.094954 2.166448 3.050659 4.331151 4.852881 17 H 3.320216 2.169129 2.794208 4.136570 4.827917 18 H 2.166448 3.094954 4.358954 4.852881 4.331151 19 H 2.169129 3.320216 4.510658 4.827917 4.136569 6 7 8 9 10 6 C 0.000000 7 C 2.559309 0.000000 8 C 3.750867 2.664152 0.000000 9 H 3.910536 4.610657 2.817910 0.000000 10 H 3.416323 5.366353 4.709564 2.486780 0.000000 11 H 2.158877 4.709564 5.366353 4.312897 2.484000 12 H 1.088286 2.817910 4.610657 4.998793 4.312897 13 S 3.903654 1.783279 1.783279 4.420366 5.893879 14 O 4.370082 2.639493 2.639493 4.836585 6.191085 15 O 5.054642 2.655862 2.655862 5.465386 7.114687 16 H 4.358953 3.221617 1.108129 3.141162 5.160163 17 H 4.510658 3.614219 1.107514 2.694472 4.871632 18 H 3.050659 1.108129 3.221617 5.199695 5.929533 19 H 2.794208 1.107514 3.614219 5.428466 5.896476 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 S 5.893879 4.420367 0.000000 14 O 6.191086 4.836587 1.445222 0.000000 15 O 7.114686 5.465386 1.445478 2.489779 0.000000 16 H 5.929532 5.199694 2.436428 3.546803 2.759906 17 H 5.896476 5.428467 2.438235 2.797378 3.266850 18 H 5.160163 3.141161 2.436428 3.546803 2.759905 19 H 4.871632 2.694473 2.438235 2.797378 3.266850 16 17 18 19 16 H 0.000000 17 H 1.748050 0.000000 18 H 3.434814 4.279658 0.000000 19 H 4.279658 4.442686 1.748050 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5037987 0.6954644 0.6190341 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0798019746 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000253 0.000000 0.000315 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.980585210987E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.55D-04 Max=8.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.73D-05 Max=4.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.32D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.64D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.46D-09 Max=3.10D-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 -0.000125846 -0.000003074 0.000596588 2 6 -0.000125847 0.000003104 0.000596584 3 6 -0.000211405 -0.000030421 -0.000122687 4 6 -0.000302140 0.000011106 -0.000921626 5 6 -0.000302137 -0.000011157 -0.000921612 6 6 -0.000211402 0.000030412 -0.000122670 7 6 -0.000130101 -0.000089211 0.001035818 8 6 -0.000130104 0.000089263 0.001035823 9 1 -0.000017219 -0.000002618 -0.000011262 10 1 -0.000021040 -0.000003783 -0.000133245 11 1 -0.000021040 0.000003776 -0.000133243 12 1 -0.000017218 0.000002617 -0.000011260 13 16 0.000494609 0.000000006 0.000157303 14 8 0.002034278 0.000000003 -0.000153750 15 8 -0.000831484 -0.000000036 -0.001402036 16 1 -0.000021109 0.000063701 0.000125802 17 1 -0.000019843 -0.000045005 0.000129837 18 1 -0.000021108 -0.000063694 0.000125803 19 1 -0.000019843 0.000045010 0.000129834 ------------------------------------------------------------------- Cartesian Forces: Max 0.002034278 RMS 0.000461632 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008145564 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 14.16042 # 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 -0.717876 -0.711069 -0.267360 2 6 0 -0.717889 0.711042 -0.267395 3 6 0 -1.912945 1.410992 -0.134799 4 6 0 -3.112177 0.697491 0.015519 5 6 0 -3.112164 -0.697549 0.015553 6 6 0 -1.912918 -1.411035 -0.134730 7 6 0 0.637264 -1.332986 -0.331716 8 6 0 0.637239 1.332982 -0.331782 9 1 0 -1.919382 2.499264 -0.132208 10 1 0 -4.047736 1.241995 0.138777 11 1 0 -4.047713 -1.242065 0.138837 12 1 0 -1.919335 -2.499307 -0.132086 13 16 0 1.719985 0.000020 0.147962 14 8 0 1.867524 0.000058 1.585657 15 8 0 2.907231 0.000011 -0.676738 16 1 0 0.864735 1.726641 -1.342462 17 1 0 0.723733 2.217353 0.329473 18 1 0 0.864769 -1.726692 -1.342375 19 1 0 0.723775 -2.217323 0.329585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422111 0.000000 3 C 2.439037 1.391283 0.000000 4 C 2.792264 2.410983 1.403509 0.000000 5 C 2.410983 2.792264 2.430366 1.395040 0.000000 6 C 1.391283 2.439037 2.822027 2.430366 1.403509 7 C 1.492423 2.453289 3.751234 4.278051 3.818715 8 C 2.453289 1.492423 2.558969 3.818715 4.278051 9 H 3.430469 2.158610 1.088294 2.165864 3.415286 10 H 3.881672 3.396287 2.158874 1.089472 2.156922 11 H 3.396287 3.881672 3.416259 2.156922 1.089472 12 H 2.158610 3.430469 3.910305 3.415286 2.165864 13 S 2.573190 2.573189 3.907553 4.884035 4.884035 14 O 3.259396 3.259395 4.386644 5.267747 5.267748 15 O 3.716803 3.716803 5.051600 6.099096 6.099096 16 H 3.098860 2.166082 3.045257 4.326557 4.851457 17 H 3.318147 2.168755 2.796039 4.137965 4.827971 18 H 2.166082 3.098860 4.361077 4.851457 4.326557 19 H 2.168755 3.318147 4.509169 4.827971 4.137965 6 7 8 9 10 6 C 0.000000 7 C 2.558969 0.000000 8 C 3.751234 2.665968 0.000000 9 H 3.910305 4.611115 2.817154 0.000000 10 H 3.416259 5.366668 4.709426 2.486775 0.000000 11 H 2.158874 4.709426 5.366668 4.312864 2.484060 12 H 1.088294 2.817154 4.611116 4.998571 4.312864 13 S 3.907554 1.783054 1.783054 4.423766 5.899932 14 O 4.386645 2.639481 2.639481 4.851572 6.214995 15 O 5.051599 2.654933 2.654933 5.462506 7.111903 16 H 4.361076 3.230274 1.108240 3.132566 5.153768 17 H 4.509170 3.612417 1.107634 2.697903 4.873870 18 H 3.045257 1.108240 3.230274 5.203336 5.927868 19 H 2.796039 1.107634 3.612417 5.426391 5.896660 11 12 13 14 15 11 H 0.000000 12 H 2.486775 0.000000 13 S 5.899932 4.423767 0.000000 14 O 6.214996 4.851573 1.445245 0.000000 15 O 7.111902 5.462506 1.445574 2.489864 0.000000 16 H 5.927867 5.203335 2.435988 3.544087 2.756125 17 H 5.896661 5.426392 2.437628 2.793323 3.270586 18 H 5.153768 3.132565 2.435988 3.544087 2.756125 19 H 4.873869 2.697904 2.437628 2.793323 3.270586 16 17 18 19 16 H 0.000000 17 H 1.748156 0.000000 18 H 3.453333 4.286078 0.000000 19 H 4.286077 4.434676 1.748156 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5054098 0.6942694 0.6178754 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0117791380 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000247 0.000000 0.000322 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982930066339E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.56D-04 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.72D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.29D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.64D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.62D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.16D-08 Max=1.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.45D-09 Max=3.09D-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 -0.000120312 -0.000003542 0.000570108 2 6 -0.000120313 0.000003570 0.000570105 3 6 -0.000197271 -0.000029717 -0.000119596 4 6 -0.000277581 0.000010999 -0.000883793 5 6 -0.000277579 -0.000011047 -0.000883783 6 6 -0.000197269 0.000029708 -0.000119582 7 6 -0.000124025 -0.000084950 0.001000307 8 6 -0.000124027 0.000085000 0.001000311 9 1 -0.000016040 -0.000002562 -0.000010954 10 1 -0.000018353 -0.000003752 -0.000127579 11 1 -0.000018353 0.000003745 -0.000127577 12 1 -0.000016040 0.000002561 -0.000010951 13 16 0.000463008 0.000000007 0.000151771 14 8 0.001947313 0.000000003 -0.000168736 15 8 -0.000824500 -0.000000035 -0.001335683 16 1 -0.000020130 0.000060936 0.000123124 17 1 -0.000019199 -0.000045070 0.000124693 18 1 -0.000020129 -0.000060929 0.000123126 19 1 -0.000019199 0.000045075 0.000124689 ------------------------------------------------------------------- Cartesian Forces: Max 0.001947313 RMS 0.000442885 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008572144 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 14.40465 # 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 -0.719059 -0.710989 -0.260855 2 6 0 -0.719072 0.710962 -0.260890 3 6 0 -1.915115 1.410875 -0.136191 4 6 0 -3.115423 0.697508 0.005419 5 6 0 -3.115410 -0.697567 0.005453 6 6 0 -1.915089 -1.410918 -0.136122 7 6 0 0.635745 -1.333881 -0.320218 8 6 0 0.635720 1.333878 -0.320285 9 1 0 -1.921513 2.499155 -0.133721 10 1 0 -4.051874 1.242024 0.121633 11 1 0 -4.051851 -1.242095 0.121693 12 1 0 -1.921466 -2.499198 -0.133599 13 16 0 1.721778 0.000020 0.148549 14 8 0 1.884279 0.000058 1.584655 15 8 0 2.900472 0.000010 -0.688488 16 1 0 0.862440 1.735948 -1.327942 17 1 0 0.721210 2.213218 0.347971 18 1 0 0.862473 -1.735999 -1.327855 19 1 0 0.721251 -2.213187 0.348082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421950 0.000000 3 C 2.438933 1.391383 0.000000 4 C 2.792369 2.411141 1.403455 0.000000 5 C 2.411141 2.792369 2.430287 1.395074 0.000000 6 C 1.391383 2.438933 2.821793 2.430287 1.403455 7 C 1.492318 2.453657 3.751592 4.278299 3.818655 8 C 2.453657 1.492318 2.558628 3.818655 4.278299 9 H 3.430318 2.158627 1.088302 2.165806 3.415229 10 H 3.881780 3.396457 2.158871 1.089470 2.156959 11 H 3.396457 3.881780 3.416195 2.156959 1.089470 12 H 2.158627 3.430318 3.910079 3.415229 2.165806 13 S 2.575039 2.575039 3.911340 4.889324 4.889324 14 O 3.269382 3.269382 4.403080 5.289371 5.289371 15 O 3.713407 3.713407 5.048312 6.095818 6.095818 16 H 3.102791 2.165728 3.039862 4.321991 4.850075 17 H 3.316026 2.168386 2.797924 4.139381 4.828006 18 H 2.165728 3.102792 4.363242 4.850076 4.321991 19 H 2.168386 3.316026 4.507635 4.828005 4.139381 6 7 8 9 10 6 C 0.000000 7 C 2.558628 0.000000 8 C 3.751592 2.667759 0.000000 9 H 3.910079 4.611563 2.816401 0.000000 10 H 3.416195 5.366963 4.709274 2.486770 0.000000 11 H 2.158871 4.709274 5.366963 4.312833 2.484118 12 H 1.088302 2.816401 4.611564 4.998353 4.312833 13 S 3.911340 1.782836 1.782836 4.427066 5.905790 14 O 4.403081 2.639464 2.639464 4.866452 6.238656 15 O 5.048311 2.654030 2.654030 5.459398 7.108728 16 H 4.363241 3.238943 1.108348 3.123947 5.147399 17 H 4.507636 3.610498 1.107752 2.701439 4.876144 18 H 3.039861 1.108348 3.238943 5.207021 5.926251 19 H 2.797924 1.107752 3.610498 5.424251 5.896820 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 S 5.905790 4.427067 0.000000 14 O 6.238657 4.866453 1.445270 0.000000 15 O 7.108728 5.459398 1.445666 2.489945 0.000000 16 H 5.926250 5.207020 2.435556 3.541284 2.752445 17 H 5.896821 5.424252 2.437037 2.789300 3.274404 18 H 5.147399 3.123946 2.435556 3.541284 2.752445 19 H 4.876144 2.701439 2.437037 2.789300 3.274404 16 17 18 19 16 H 0.000000 17 H 1.748262 0.000000 18 H 3.471947 4.292396 0.000000 19 H 4.292396 4.426405 1.748262 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5069496 0.6931131 0.6167542 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9458691682 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000240 0.000000 0.000328 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.985180313452E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.57D-04 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.71D-05 Max=3.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.27D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.65D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.59D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 6 RMS=1.16D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=3.09D-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 -0.000114869 -0.000003997 0.000544352 2 6 -0.000114870 0.000004023 0.000544350 3 6 -0.000183701 -0.000029031 -0.000116402 4 6 -0.000254266 0.000010881 -0.000846731 5 6 -0.000254263 -0.000010928 -0.000846721 6 6 -0.000183700 0.000029022 -0.000116391 7 6 -0.000118090 -0.000080782 0.000964999 8 6 -0.000118092 0.000080830 0.000965002 9 1 -0.000014913 -0.000002504 -0.000010634 10 1 -0.000015816 -0.000003721 -0.000122040 11 1 -0.000015816 0.000003715 -0.000122039 12 1 -0.000014913 0.000002503 -0.000010632 13 16 0.000432866 0.000000007 0.000146213 14 8 0.001861972 0.000000004 -0.000182376 15 8 -0.000816038 -0.000000034 -0.001270846 16 1 -0.000019194 0.000058147 0.000120388 17 1 -0.000018552 -0.000045085 0.000119561 18 1 -0.000019193 -0.000058141 0.000120389 19 1 -0.000018552 0.000045090 0.000119558 ------------------------------------------------------------------- Cartesian Forces: Max 0.001861972 RMS 0.000424531 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 49 Maximum DWI gradient std dev = 0.009023534 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 14.64888 # 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 -0.720230 -0.710910 -0.254380 2 6 0 -0.720243 0.710883 -0.254415 3 6 0 -1.917219 1.410760 -0.137601 4 6 0 -3.118533 0.697525 -0.004669 5 6 0 -3.118520 -0.697584 -0.004635 6 6 0 -1.917192 -1.410804 -0.137532 7 6 0 0.634232 -1.334763 -0.308657 8 6 0 0.634206 1.334759 -0.308723 9 1 0 -1.923575 2.499048 -0.135251 10 1 0 -4.055819 1.242051 0.104532 11 1 0 -4.055796 -1.242123 0.104592 12 1 0 -1.923528 -2.499092 -0.135129 13 16 0 1.723511 0.000020 0.149137 14 8 0 1.900988 0.000058 1.583497 15 8 0 2.893508 0.000010 -0.700166 16 1 0 0.860188 1.745298 -1.313244 17 1 0 0.718674 2.208951 0.366575 18 1 0 0.860222 -1.745347 -1.313156 19 1 0 0.718716 -2.208919 0.366686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421793 0.000000 3 C 2.438832 1.391482 0.000000 4 C 2.792472 2.411295 1.403400 0.000000 5 C 2.411295 2.792472 2.430210 1.395109 0.000000 6 C 1.391482 2.438832 2.821564 2.430210 1.403400 7 C 1.492215 2.454020 3.751940 4.278533 3.818582 8 C 2.454020 1.492215 2.558286 3.818582 4.278533 9 H 3.430169 2.158644 1.088309 2.165748 3.415174 10 H 3.881885 3.396623 2.158866 1.089468 2.156997 11 H 3.396623 3.881885 3.416132 2.156997 1.089468 12 H 2.158644 3.430169 3.909858 3.415174 2.165748 13 S 2.576843 2.576843 3.915013 4.894442 4.894442 14 O 3.279336 3.279336 4.419385 5.310774 5.310775 15 O 3.709883 3.709883 5.044778 6.092198 6.092198 16 H 3.106746 2.165386 3.034475 4.317455 4.848737 17 H 3.313852 2.168022 2.799864 4.140820 4.828023 18 H 2.165386 3.106746 4.365446 4.848737 4.317455 19 H 2.168022 3.313852 4.506056 4.828023 4.140820 6 7 8 9 10 6 C 0.000000 7 C 2.558286 0.000000 8 C 3.751940 2.669522 0.000000 9 H 3.909858 4.612001 2.815654 0.000000 10 H 3.416132 5.367241 4.709110 2.486766 0.000000 11 H 2.158866 4.709110 5.367241 4.312801 2.484175 12 H 1.088309 2.815654 4.612001 4.998140 4.312801 13 S 3.915013 1.782625 1.782625 4.430266 5.911454 14 O 4.419386 2.639443 2.639443 4.881222 6.262063 15 O 5.044778 2.653154 2.653154 5.456062 7.105164 16 H 4.365445 3.247618 1.108454 3.115308 5.141058 17 H 4.506056 3.608459 1.107869 2.705082 4.878458 18 H 3.034475 1.108454 3.247619 5.210746 5.924681 19 H 2.799864 1.107869 3.608459 5.422048 5.896958 11 12 13 14 15 11 H 0.000000 12 H 2.486766 0.000000 13 S 5.911455 4.430267 0.000000 14 O 6.262064 4.881224 1.445297 0.000000 15 O 7.105164 5.456061 1.445755 2.490022 0.000000 16 H 5.924681 5.210746 2.435134 3.538394 2.748869 17 H 5.896958 5.422048 2.436463 2.785314 3.278301 18 H 5.141058 3.115307 2.435134 3.538394 2.748869 19 H 4.878458 2.705082 2.436463 2.785314 3.278301 16 17 18 19 16 H 0.000000 17 H 1.748368 0.000000 18 H 3.490645 4.298605 0.000000 19 H 4.298605 4.417870 1.748368 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5084196 0.6919952 0.6156703 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8820684440 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000234 0.000000 0.000335 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.987337802544E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.58D-04 Max=9.02D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.70D-05 Max=3.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.24D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.66D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.57D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.16D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-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 -0.000109533 -0.000004468 0.000519294 2 6 -0.000109534 0.000004494 0.000519292 3 6 -0.000170695 -0.000028361 -0.000113106 4 6 -0.000232158 0.000010762 -0.000810421 5 6 -0.000232156 -0.000010806 -0.000810414 6 6 -0.000170694 0.000028353 -0.000113096 7 6 -0.000112242 -0.000076623 0.000929913 8 6 -0.000112244 0.000076669 0.000929915 9 1 -0.000013834 -0.000002452 -0.000010310 10 1 -0.000013422 -0.000003691 -0.000116631 11 1 -0.000013423 0.000003685 -0.000116630 12 1 -0.000013833 0.000002451 -0.000010308 13 16 0.000404137 0.000000007 0.000140680 14 8 0.001778243 0.000000004 -0.000194815 15 8 -0.000806195 -0.000000033 -0.001207496 16 1 -0.000018303 0.000055362 0.000117646 17 1 -0.000017905 -0.000045049 0.000114421 18 1 -0.000018302 -0.000055356 0.000117647 19 1 -0.000017906 0.000045054 0.000114418 ------------------------------------------------------------------- Cartesian Forces: Max 0.001778243 RMS 0.000406561 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009515780 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 14.89312 # 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 -0.721388 -0.710832 -0.247932 2 6 0 -0.721402 0.710806 -0.247967 3 6 0 -1.919254 1.410649 -0.139031 4 6 0 -3.121507 0.697542 -0.014744 5 6 0 -3.121493 -0.697602 -0.014710 6 6 0 -1.919227 -1.410692 -0.138962 7 6 0 0.632725 -1.335629 -0.297032 8 6 0 0.632699 1.335626 -0.297098 9 1 0 -1.925568 2.498944 -0.136799 10 1 0 -4.059572 1.242078 0.087473 11 1 0 -4.059549 -1.242151 0.087533 12 1 0 -1.925521 -2.498988 -0.136677 13 16 0 1.725186 0.000020 0.149726 14 8 0 1.917647 0.000058 1.582182 15 8 0 2.886340 0.000010 -0.711769 16 1 0 0.857979 1.754685 -1.298367 17 1 0 0.716128 2.204550 0.385279 18 1 0 0.858013 -1.754734 -1.298279 19 1 0 0.716170 -2.204517 0.385389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421638 0.000000 3 C 2.438734 1.391581 0.000000 4 C 2.792573 2.411446 1.403346 0.000000 5 C 2.411446 2.792573 2.430135 1.395144 0.000000 6 C 1.391581 2.438734 2.821341 2.430135 1.403346 7 C 1.492114 2.454376 3.752279 4.278752 3.818499 8 C 2.454376 1.492114 2.557944 3.818499 4.278752 9 H 3.430024 2.158660 1.088317 2.165691 3.415121 10 H 3.881988 3.396786 2.158861 1.089466 2.157033 11 H 3.396786 3.881988 3.416070 2.157033 1.089466 12 H 2.158660 3.430024 3.909642 3.415121 2.165691 13 S 2.578598 2.578598 3.918571 4.899389 4.899389 14 O 3.289254 3.289253 4.435555 5.331953 5.331954 15 O 3.706230 3.706230 5.040998 6.088235 6.088235 16 H 3.110722 2.165056 3.029100 4.312951 4.847441 17 H 3.311626 2.167663 2.801860 4.142286 4.828024 18 H 2.165056 3.110722 4.367690 4.847442 4.312951 19 H 2.167663 3.311625 4.504431 4.828024 4.142286 6 7 8 9 10 6 C 0.000000 7 C 2.557944 0.000000 8 C 3.752279 2.671256 0.000000 9 H 3.909642 4.612428 2.814913 0.000000 10 H 3.416070 5.367501 4.708934 2.486762 0.000000 11 H 2.158861 4.708934 5.367501 4.312771 2.484229 12 H 1.088317 2.814913 4.612428 4.997932 4.312771 13 S 3.918571 1.782421 1.782421 4.433365 5.916926 14 O 4.435556 2.639418 2.639418 4.895879 6.285215 15 O 5.040998 2.652304 2.652305 5.452497 7.101212 16 H 4.367689 3.256294 1.108557 3.106653 5.134747 17 H 4.504432 3.606297 1.107984 2.708836 4.880815 18 H 3.029099 1.108557 3.256295 5.214512 5.923160 19 H 2.801860 1.107984 3.606296 5.419780 5.897074 11 12 13 14 15 11 H 0.000000 12 H 2.486762 0.000000 13 S 5.916926 4.433365 0.000000 14 O 6.285215 4.895880 1.445327 0.000000 15 O 7.101212 5.452496 1.445840 2.490096 0.000000 16 H 5.923160 5.214511 2.434722 3.535417 2.745401 17 H 5.897075 5.419780 2.435906 2.781369 3.282276 18 H 5.134747 3.106653 2.434722 3.535417 2.745401 19 H 4.880815 2.708836 2.435906 2.781369 3.282275 16 17 18 19 16 H 0.000000 17 H 1.748474 0.000000 18 H 3.509419 4.304698 0.000000 19 H 4.304698 4.409068 1.748474 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5098215 0.6909157 0.6146237 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8203805771 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000228 0.000000 0.000342 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.989404351703E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.11D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.69D-05 Max=3.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.22D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.67D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.93D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.55D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-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 -0.000104300 -0.000004928 0.000494924 2 6 -0.000104301 0.000004952 0.000494923 3 6 -0.000158240 -0.000027710 -0.000109721 4 6 -0.000211223 0.000010639 -0.000774866 5 6 -0.000211222 -0.000010681 -0.000774859 6 6 -0.000158240 0.000027702 -0.000109712 7 6 -0.000106525 -0.000072534 0.000895061 8 6 -0.000106526 0.000072578 0.000895063 9 1 -0.000012802 -0.000002400 -0.000009978 10 1 -0.000011167 -0.000003661 -0.000111347 11 1 -0.000011167 0.000003656 -0.000111346 12 1 -0.000012802 0.000002399 -0.000009976 13 16 0.000376782 0.000000006 0.000135164 14 8 0.001696154 0.000000005 -0.000206006 15 8 -0.000794997 -0.000000032 -0.001145650 16 1 -0.000017455 0.000052569 0.000114875 17 1 -0.000017258 -0.000044963 0.000109289 18 1 -0.000017454 -0.000052564 0.000114876 19 1 -0.000017258 0.000044968 0.000109286 ------------------------------------------------------------------- Cartesian Forces: Max 0.001696154 RMS 0.000388970 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010044883 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 15.13735 # 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 -0.722533 -0.710756 -0.241513 2 6 0 -0.722547 0.710730 -0.241548 3 6 0 -1.921221 1.410540 -0.140479 4 6 0 -3.124344 0.697559 -0.024807 5 6 0 -3.124331 -0.697620 -0.024773 6 6 0 -1.921194 -1.410583 -0.140409 7 6 0 0.631224 -1.336479 -0.285345 8 6 0 0.631199 1.336477 -0.285412 9 1 0 -1.927491 2.498843 -0.138364 10 1 0 -4.063134 1.242104 0.070456 11 1 0 -4.063111 -1.242178 0.070516 12 1 0 -1.927444 -2.498887 -0.138241 13 16 0 1.726801 0.000020 0.150315 14 8 0 1.934253 0.000058 1.580709 15 8 0 2.878968 0.000009 -0.723296 16 1 0 0.855812 1.764105 -1.283313 17 1 0 0.713571 2.200014 0.404078 18 1 0 0.855846 -1.764153 -1.283224 19 1 0 0.713613 -2.199981 0.404188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421487 0.000000 3 C 2.438638 1.391678 0.000000 4 C 2.792670 2.411593 1.403291 0.000000 5 C 2.411593 2.792670 2.430061 1.395179 0.000000 6 C 1.391678 2.438638 2.821123 2.430061 1.403291 7 C 1.492015 2.454726 3.752609 4.278958 3.818407 8 C 2.454726 1.492015 2.557604 3.818407 4.278958 9 H 3.429882 2.158677 1.088324 2.165635 3.415070 10 H 3.882087 3.396944 2.158855 1.089464 2.157069 11 H 3.396944 3.882087 3.416009 2.157069 1.089464 12 H 2.158677 3.429882 3.909432 3.415070 2.165635 13 S 2.580305 2.580305 3.922014 4.904166 4.904166 14 O 3.299131 3.299131 4.451587 5.352906 5.352906 15 O 3.702447 3.702447 5.036972 6.083931 6.083931 16 H 3.114717 2.164738 3.023738 4.308480 4.846189 17 H 3.309346 2.167310 2.803916 4.143779 4.828011 18 H 2.164738 3.114717 4.369971 4.846189 4.308480 19 H 2.167310 3.309345 4.502762 4.828011 4.143779 6 7 8 9 10 6 C 0.000000 7 C 2.557604 0.000000 8 C 3.752609 2.672956 0.000000 9 H 3.909432 4.612843 2.814180 0.000000 10 H 3.416009 5.367745 4.708748 2.486759 0.000000 11 H 2.158855 4.708748 5.367745 4.312741 2.484281 12 H 1.088324 2.814180 4.612843 4.997730 4.312741 13 S 3.922014 1.782224 1.782224 4.436362 5.922204 14 O 4.451588 2.639389 2.639389 4.910419 6.308106 15 O 5.036972 2.651482 2.651482 5.448703 7.096875 16 H 4.369970 3.264966 1.108658 3.097987 5.128470 17 H 4.502763 3.604008 1.108097 2.712702 4.883218 18 H 3.023738 1.108658 3.264966 5.218315 5.921689 19 H 2.803916 1.108097 3.604008 5.417447 5.897172 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 S 5.922205 4.436362 0.000000 14 O 6.308107 4.910420 1.445359 0.000000 15 O 7.096875 5.448703 1.445920 2.490166 0.000000 16 H 5.921688 5.218314 2.434319 3.532353 2.742046 17 H 5.897172 5.417448 2.435366 2.777469 3.286326 18 H 5.128470 3.097986 2.434319 3.532353 2.742046 19 H 4.883218 2.712702 2.435366 2.777469 3.286326 16 17 18 19 16 H 0.000000 17 H 1.748581 0.000000 18 H 3.528259 4.310668 0.000000 19 H 4.310668 4.399995 1.748581 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5111570 0.6898743 0.6136142 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7608062424 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000222 0.000000 0.000348 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.991381768574E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.67D-05 Max=3.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.19D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.68D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.53D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.42D-09 Max=3.07D-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 -0.000099183 -0.000005381 0.000471229 2 6 -0.000099183 0.000005404 0.000471227 3 6 -0.000146331 -0.000027075 -0.000106253 4 6 -0.000191428 0.000010511 -0.000740055 5 6 -0.000191426 -0.000010551 -0.000740050 6 6 -0.000146331 0.000027068 -0.000106247 7 6 -0.000100931 -0.000068520 0.000860456 8 6 -0.000100933 0.000068562 0.000860456 9 1 -0.000011817 -0.000002349 -0.000009640 10 1 -0.000009046 -0.000003633 -0.000106187 11 1 -0.000009046 0.000003627 -0.000106186 12 1 -0.000011817 0.000002349 -0.000009639 13 16 0.000350780 0.000000006 0.000129684 14 8 0.001615709 0.000000005 -0.000215979 15 8 -0.000782504 -0.000000031 -0.001085305 16 1 -0.000016647 0.000049775 0.000112075 17 1 -0.000016610 -0.000044825 0.000104171 18 1 -0.000016646 -0.000049770 0.000112076 19 1 -0.000016611 0.000044829 0.000104168 ------------------------------------------------------------------- Cartesian Forces: Max 0.001615709 RMS 0.000371754 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010614342 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 15.38158 # 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 -0.723664 -0.710682 -0.235120 2 6 0 -0.723678 0.710656 -0.235155 3 6 0 -1.923118 1.410433 -0.141943 4 6 0 -3.127046 0.697576 -0.034857 5 6 0 -3.127032 -0.697638 -0.034822 6 6 0 -1.923092 -1.410477 -0.141874 7 6 0 0.629731 -1.337312 -0.273599 8 6 0 0.629705 1.337310 -0.273666 9 1 0 -1.929344 2.498744 -0.139945 10 1 0 -4.066507 1.242128 0.053480 11 1 0 -4.066483 -1.242203 0.053541 12 1 0 -1.929297 -2.498788 -0.139822 13 16 0 1.728358 0.000020 0.150904 14 8 0 1.950804 0.000058 1.579078 15 8 0 2.871395 0.000009 -0.734743 16 1 0 0.853686 1.773554 -1.268082 17 1 0 0.711006 2.195342 0.422966 18 1 0 0.853720 -1.773601 -1.267993 19 1 0 0.711047 -2.195307 0.423075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421338 0.000000 3 C 2.438545 1.391774 0.000000 4 C 2.792766 2.411736 1.403237 0.000000 5 C 2.411736 2.792766 2.429989 1.395214 0.000000 6 C 1.391774 2.438545 2.820911 2.429989 1.403237 7 C 1.491919 2.455070 3.752929 4.279151 3.818307 8 C 2.455070 1.491919 2.557265 3.818307 4.279151 9 H 3.429743 2.158693 1.088330 2.165580 3.415021 10 H 3.882184 3.397099 2.158849 1.089462 2.157105 11 H 3.397099 3.882184 3.415949 2.157105 1.089462 12 H 2.158693 3.429743 3.909227 3.415021 2.165580 13 S 2.581961 2.581961 3.925341 4.908771 4.908771 14 O 3.308964 3.308964 4.467476 5.373627 5.373627 15 O 3.698534 3.698534 5.032700 6.079287 6.079287 16 H 3.118729 2.164432 3.018392 4.304044 4.844981 17 H 3.307012 2.166963 2.806032 4.145303 4.827985 18 H 2.164432 3.118730 4.372288 4.844981 4.304045 19 H 2.166963 3.307012 4.501049 4.827984 4.145303 6 7 8 9 10 6 C 0.000000 7 C 2.557265 0.000000 8 C 3.752929 2.674622 0.000000 9 H 3.909227 4.613248 2.813458 0.000000 10 H 3.415949 5.367973 4.708555 2.486757 0.000000 11 H 2.158849 4.708555 5.367973 4.312712 2.484332 12 H 1.088330 2.813458 4.613248 4.997532 4.312712 13 S 3.925341 1.782033 1.782033 4.439257 5.927291 14 O 4.467477 2.639357 2.639357 4.924837 6.330735 15 O 5.032700 2.650687 2.650687 5.444682 7.092153 16 H 4.372287 3.273628 1.108756 3.089313 5.122230 17 H 4.501049 3.601590 1.108207 2.716683 4.885669 18 H 3.018392 1.108756 3.273628 5.222153 5.920266 19 H 2.806032 1.108207 3.601590 5.415051 5.897252 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 S 5.927291 4.439257 0.000000 14 O 6.330736 4.924838 1.445394 0.000000 15 O 7.092153 5.444682 1.445996 2.490232 0.000000 16 H 5.920266 5.222152 2.433926 3.529203 2.738807 17 H 5.897253 5.415051 2.434843 2.773620 3.290450 18 H 5.122230 3.089312 2.433926 3.529203 2.738807 19 H 4.885669 2.716684 2.434843 2.773620 3.290450 16 17 18 19 16 H 0.000000 17 H 1.748687 0.000000 18 H 3.547155 4.316506 0.000000 19 H 4.316505 4.390649 1.748687 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5124279 0.6888711 0.6126416 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7033455932 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000215 0.000000 0.000354 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.993271821445E-01 A.U. after 12 cycles NFock= 11 Conv=0.98D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.60D-04 Max=9.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.66D-05 Max=3.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.16D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.69D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.51D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=3.06D-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 -0.000094193 -0.000005851 0.000448193 2 6 -0.000094194 0.000005872 0.000448190 3 6 -0.000134941 -0.000026460 -0.000102714 4 6 -0.000172748 0.000010360 -0.000705973 5 6 -0.000172747 -0.000010398 -0.000705974 6 6 -0.000134942 0.000026452 -0.000102714 7 6 -0.000095454 -0.000064576 0.000826112 8 6 -0.000095455 0.000064616 0.000826111 9 1 -0.000010879 -0.000002301 -0.000009296 10 1 -0.000007053 -0.000003605 -0.000101149 11 1 -0.000007054 0.000003600 -0.000101150 12 1 -0.000010879 0.000002300 -0.000009297 13 16 0.000326096 0.000000006 0.000124241 14 8 0.001536912 0.000000007 -0.000224769 15 8 -0.000768782 -0.000000033 -0.001026439 16 1 -0.000015880 0.000046984 0.000109246 17 1 -0.000015963 -0.000044633 0.000099069 18 1 -0.000015878 -0.000046979 0.000109248 19 1 -0.000015964 0.000044638 0.000099066 ------------------------------------------------------------------- Cartesian Forces: Max 0.001536912 RMS 0.000354905 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.011229823 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 15.62581 # 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 -0.724780 -0.710609 -0.228754 2 6 0 -0.724794 0.710584 -0.228789 3 6 0 -1.924946 1.410330 -0.143425 4 6 0 -3.129612 0.697593 -0.044893 5 6 0 -3.129599 -0.697655 -0.044859 6 6 0 -1.924919 -1.410374 -0.143356 7 6 0 0.628245 -1.338126 -0.261795 8 6 0 0.628219 1.338125 -0.261861 9 1 0 -1.931126 2.498648 -0.141540 10 1 0 -4.069690 1.242152 0.036547 11 1 0 -4.069666 -1.242228 0.036608 12 1 0 -1.931079 -2.498692 -0.141418 13 16 0 1.729855 0.000020 0.151493 14 8 0 1.967295 0.000058 1.577288 15 8 0 2.863621 0.000009 -0.746109 16 1 0 0.851601 1.783026 -1.252676 17 1 0 0.708432 2.190532 0.441937 18 1 0 0.851635 -1.783073 -1.252587 19 1 0 0.708473 -2.190496 0.442047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421193 0.000000 3 C 2.438455 1.391868 0.000000 4 C 2.792858 2.411874 1.403183 0.000000 5 C 2.411874 2.792858 2.429919 1.395249 0.000000 6 C 1.391868 2.438455 2.820705 2.429919 1.403183 7 C 1.491826 2.455405 3.753239 4.279332 3.818200 8 C 2.455405 1.491826 2.556930 3.818200 4.279332 9 H 3.429608 2.158709 1.088337 2.165527 3.414973 10 H 3.882278 3.397249 2.158842 1.089460 2.157140 11 H 3.397249 3.882278 3.415890 2.157140 1.089460 12 H 2.158709 3.429608 3.909028 3.414973 2.165527 13 S 2.583567 2.583567 3.928552 4.913206 4.913206 14 O 3.318750 3.318750 4.483219 5.394115 5.394116 15 O 3.694490 3.694490 5.028181 6.074304 6.074304 16 H 3.122757 2.164139 3.013064 4.299647 4.843816 17 H 3.304624 2.166623 2.808210 4.146860 4.827947 18 H 2.164139 3.122757 4.374639 4.843816 4.299647 19 H 2.166623 3.304624 4.499292 4.827947 4.146860 6 7 8 9 10 6 C 0.000000 7 C 2.556930 0.000000 8 C 3.753240 2.676252 0.000000 9 H 3.909028 4.613641 2.812746 0.000000 10 H 3.415890 5.368187 4.708355 2.486755 0.000000 11 H 2.158842 4.708355 5.368187 4.312684 2.484380 12 H 1.088337 2.812746 4.613641 4.997341 4.312684 13 S 3.928552 1.781850 1.781850 4.442049 5.932186 14 O 4.483220 2.639321 2.639321 4.939130 6.353099 15 O 5.028181 2.649919 2.649920 5.440433 7.087049 16 H 4.374639 3.282275 1.108851 3.080635 5.116028 17 H 4.499292 3.599041 1.108316 2.720781 4.888171 18 H 3.013064 1.108851 3.282275 5.226024 5.918893 19 H 2.808210 1.108316 3.599041 5.412591 5.897317 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 S 5.932186 4.442049 0.000000 14 O 6.353099 4.939131 1.445430 0.000000 15 O 7.087049 5.440432 1.446068 2.490295 0.000000 16 H 5.918893 5.226023 2.433543 3.525967 2.735687 17 H 5.897318 5.412591 2.434339 2.769825 3.294645 18 H 5.116028 3.080634 2.433543 3.525967 2.735687 19 H 4.888171 2.720782 2.434339 2.769825 3.294645 16 17 18 19 16 H 0.000000 17 H 1.748792 0.000000 18 H 3.566099 4.322204 0.000000 19 H 4.322204 4.381028 1.748792 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5136357 0.6879059 0.6117058 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6479992082 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000209 0.000000 0.000360 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995076245218E-01 A.U. after 12 cycles NFock= 11 Conv=0.89D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.65D-05 Max=3.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.14D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.49D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.06D-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 -0.000089306 -0.000006259 0.000425789 2 6 -0.000089305 0.000006279 0.000425791 3 6 -0.000124135 -0.000025866 -0.000099103 4 6 -0.000155114 0.000010258 -0.000672631 5 6 -0.000155113 -0.000010294 -0.000672623 6 6 -0.000124135 0.000025859 -0.000099100 7 6 -0.000090112 -0.000060735 0.000792040 8 6 -0.000090113 0.000060773 0.000792039 9 1 -0.000009985 -0.000002253 -0.000008952 10 1 -0.000005187 -0.000003577 -0.000096231 11 1 -0.000005187 0.000003572 -0.000096229 12 1 -0.000009985 0.000002252 -0.000008950 13 16 0.000302726 0.000000006 0.000118826 14 8 0.001459759 0.000000003 -0.000232363 15 8 -0.000753880 -0.000000028 -0.000969051 16 1 -0.000015147 0.000044195 0.000106386 17 1 -0.000015317 -0.000044387 0.000093989 18 1 -0.000015147 -0.000044189 0.000106387 19 1 -0.000015317 0.000044390 0.000093986 ------------------------------------------------------------------- Cartesian Forces: Max 0.001459759 RMS 0.000338417 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 = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.011892605 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 15.87004 # 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 -0.725881 -0.710539 -0.222414 2 6 0 -0.725894 0.710514 -0.222449 3 6 0 -1.926703 1.410230 -0.144922 4 6 0 -3.132043 0.697610 -0.054915 5 6 0 -3.132030 -0.697673 -0.054881 6 6 0 -1.926676 -1.410274 -0.144853 7 6 0 0.626766 -1.338921 -0.249934 8 6 0 0.626741 1.338920 -0.250001 9 1 0 -1.932838 2.498555 -0.143150 10 1 0 -4.072685 1.242175 0.019654 11 1 0 -4.072662 -1.242252 0.019716 12 1 0 -1.932790 -2.498599 -0.143027 13 16 0 1.731294 0.000020 0.152082 14 8 0 1.983723 0.000058 1.575337 15 8 0 2.855647 0.000008 -0.757391 16 1 0 0.849556 1.792517 -1.237096 17 1 0 0.705851 2.185583 0.460987 18 1 0 0.849591 -1.792562 -1.237007 19 1 0 0.705893 -2.185546 0.461096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421052 0.000000 3 C 2.438368 1.391961 0.000000 4 C 2.792948 2.412009 1.403130 0.000000 5 C 2.412009 2.792948 2.429851 1.395283 0.000000 6 C 1.391961 2.438368 2.820505 2.429851 1.403130 7 C 1.491735 2.455733 3.753540 4.279502 3.818087 8 C 2.455733 1.491735 2.556599 3.818087 4.279502 9 H 3.429477 2.158725 1.088344 2.165475 3.414927 10 H 3.882369 3.397395 2.158835 1.089459 2.157174 11 H 3.397395 3.882369 3.415832 2.157174 1.089459 12 H 2.158725 3.429477 3.908835 3.414927 2.165475 13 S 2.585120 2.585120 3.931646 4.917471 4.917471 14 O 3.328485 3.328485 4.498812 5.414367 5.414367 15 O 3.690314 3.690314 5.023416 6.068982 6.068982 16 H 3.126798 2.163858 3.007757 4.295288 4.842696 17 H 3.302183 2.166289 2.810452 4.148451 4.827899 18 H 2.163858 3.126798 4.377023 4.842696 4.295288 19 H 2.166289 3.302183 4.497491 4.827899 4.148451 6 7 8 9 10 6 C 0.000000 7 C 2.556599 0.000000 8 C 3.753540 2.677841 0.000000 9 H 3.908835 4.614022 2.812047 0.000000 10 H 3.415832 5.368387 4.708150 2.486754 0.000000 11 H 2.158835 4.708150 5.368387 4.312657 2.484427 12 H 1.088344 2.812047 4.614022 4.997155 4.312657 13 S 3.931646 1.781674 1.781674 4.444738 5.936890 14 O 4.498812 2.639283 2.639283 4.953296 6.375193 15 O 5.023416 2.649180 2.649180 5.435955 7.081565 16 H 4.377023 3.290900 1.108943 3.071958 5.109869 17 H 4.497491 3.596358 1.108422 2.724998 4.890726 18 H 3.007757 1.108943 3.290901 5.229925 5.917570 19 H 2.810452 1.108422 3.596358 5.410066 5.897368 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 S 5.936890 4.444738 0.000000 14 O 6.375194 4.953296 1.445468 0.000000 15 O 7.081565 5.435955 1.446136 2.490355 0.000000 16 H 5.917569 5.229925 2.433170 3.522644 2.732691 17 H 5.897369 5.410067 2.433852 2.766090 3.298909 18 H 5.109869 3.071957 2.433170 3.522644 2.732691 19 H 4.890726 2.724998 2.433852 2.766090 3.298909 16 17 18 19 16 H 0.000000 17 H 1.748896 0.000000 18 H 3.585079 4.327757 0.000000 19 H 4.327757 4.371129 1.748896 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5147820 0.6869785 0.6108066 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5947671158 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000203 0.000000 0.000366 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.996796738507E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.16D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.64D-05 Max=3.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.11D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=6.47D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.05D-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 -0.000084537 -0.000006657 0.000403999 2 6 -0.000084538 0.000006677 0.000403995 3 6 -0.000113846 -0.000025292 -0.000095433 4 6 -0.000138513 0.000010157 -0.000639993 5 6 -0.000138512 -0.000010192 -0.000639991 6 6 -0.000113846 0.000025285 -0.000095428 7 6 -0.000084889 -0.000056992 0.000758247 8 6 -0.000084891 0.000057030 0.000758247 9 1 -0.000009139 -0.000002207 -0.000008599 10 1 -0.000003440 -0.000003551 -0.000091428 11 1 -0.000003441 0.000003546 -0.000091428 12 1 -0.000009139 0.000002206 -0.000008599 13 16 0.000280593 0.000000005 0.000113438 14 8 0.001384255 0.000000004 -0.000238754 15 8 -0.000737822 -0.000000027 -0.000913141 16 1 -0.000014477 0.000041411 0.000103499 17 1 -0.000014672 -0.000044085 0.000088936 18 1 -0.000014476 -0.000041406 0.000103500 19 1 -0.000014672 0.000044089 0.000088934 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384255 RMS 0.000322279 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 = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.012608235 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 16.11428 # 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 -0.726965 -0.710470 -0.216099 2 6 0 -0.726978 0.710445 -0.216134 3 6 0 -1.928388 1.410134 -0.146435 4 6 0 -3.134339 0.697627 -0.064924 5 6 0 -3.134326 -0.697690 -0.064890 6 6 0 -1.928362 -1.410178 -0.146365 7 6 0 0.625295 -1.339695 -0.238019 8 6 0 0.625270 1.339695 -0.238086 9 1 0 -1.934477 2.498465 -0.144774 10 1 0 -4.075494 1.242197 0.002803 11 1 0 -4.075470 -1.242275 0.002864 12 1 0 -1.934430 -2.498509 -0.144650 13 16 0 1.732673 0.000020 0.152669 14 8 0 2.000087 0.000058 1.573226 15 8 0 2.847474 0.000008 -0.768587 16 1 0 0.847550 1.802021 -1.221344 17 1 0 0.703265 2.180494 0.480108 18 1 0 0.847584 -1.802065 -1.221254 19 1 0 0.703307 -2.180457 0.480216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420915 0.000000 3 C 2.438284 1.392052 0.000000 4 C 2.793034 2.412139 1.403077 0.000000 5 C 2.412139 2.793034 2.429785 1.395318 0.000000 6 C 1.392052 2.438284 2.820311 2.429785 1.403077 7 C 1.491648 2.456053 3.753830 4.279660 3.817970 8 C 2.456053 1.491648 2.556273 3.817970 4.279660 9 H 3.429349 2.158741 1.088350 2.165424 3.414883 10 H 3.882457 3.397536 2.158828 1.089457 2.157207 11 H 3.397536 3.882457 3.415775 2.157207 1.089457 12 H 2.158741 3.429349 3.908648 3.414883 2.165424 13 S 2.586620 2.586620 3.934622 4.921565 4.921565 14 O 3.338165 3.338165 4.514251 5.434378 5.434378 15 O 3.686005 3.686005 5.018405 6.063324 6.063324 16 H 3.130850 2.163590 3.002472 4.290971 4.841619 17 H 3.299687 2.165963 2.812759 4.150079 4.827843 18 H 2.163590 3.130850 4.379439 4.841619 4.290971 19 H 2.165963 3.299687 4.495648 4.827843 4.150079 6 7 8 9 10 6 C 0.000000 7 C 2.556273 0.000000 8 C 3.753830 2.679389 0.000000 9 H 3.908648 4.614391 2.811363 0.000000 10 H 3.415775 5.368574 4.707942 2.486753 0.000000 11 H 2.158828 4.707942 5.368574 4.312631 2.484472 12 H 1.088350 2.811363 4.614391 4.996974 4.312631 13 S 3.934622 1.781504 1.781504 4.447324 5.941403 14 O 4.514251 2.639242 2.639242 4.967329 6.397016 15 O 5.018405 2.648468 2.648468 5.431251 7.075702 16 H 4.379438 3.299500 1.109031 3.063285 5.103753 17 H 4.495648 3.593538 1.108525 2.729335 4.893339 18 H 3.002472 1.109031 3.299500 5.233855 5.916295 19 H 2.812759 1.108525 3.593538 5.407479 5.897408 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 S 5.941403 4.447324 0.000000 14 O 6.397017 4.967329 1.445507 0.000000 15 O 7.075702 5.431251 1.446200 2.490412 0.000000 16 H 5.916295 5.233855 2.432809 3.519237 2.729823 17 H 5.897408 5.407479 2.433385 2.762418 3.303239 18 H 5.103753 3.063284 2.432809 3.519237 2.729823 19 H 4.893339 2.729335 2.433385 2.762418 3.303239 16 17 18 19 16 H 0.000000 17 H 1.748999 0.000000 18 H 3.604086 4.333156 0.000000 19 H 4.333156 4.360951 1.748999 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5158686 0.6860889 0.6099440 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5436496066 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000197 0.000000 0.000372 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.998434960665E-01 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.63D-05 Max=3.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.08D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 32 RMS=6.45D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.39D-09 Max=3.05D-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 -0.000079944 -0.000007127 0.000382826 2 6 -0.000079944 0.000007145 0.000382828 3 6 -0.000103996 -0.000024737 -0.000091718 4 6 -0.000122963 0.000009983 -0.000608044 5 6 -0.000122963 -0.000010015 -0.000608041 6 6 -0.000103997 0.000024730 -0.000091720 7 6 -0.000079783 -0.000053319 0.000724740 8 6 -0.000079784 0.000053354 0.000724739 9 1 -0.000008337 -0.000002163 -0.000008248 10 1 -0.000001809 -0.000003525 -0.000086742 11 1 -0.000001809 0.000003521 -0.000086742 12 1 -0.000008337 0.000002163 -0.000008248 13 16 0.000259629 0.000000005 0.000108101 14 8 0.001310389 0.000000006 -0.000244033 15 8 -0.000720657 -0.000000029 -0.000858680 16 1 -0.000013819 0.000038647 0.000100584 17 1 -0.000014029 -0.000043727 0.000083908 18 1 -0.000013817 -0.000038642 0.000100585 19 1 -0.000014030 0.000043731 0.000083906 ------------------------------------------------------------------- Cartesian Forces: Max 0.001310389 RMS 0.000306485 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 = 0.000000012 at pt 37 Maximum DWI gradient std dev = 0.013387234 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 16.35851 # 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 -0.728032 -0.710403 -0.209808 2 6 0 -0.728046 0.710379 -0.209843 3 6 0 -1.930002 1.410040 -0.147962 4 6 0 -3.136500 0.697644 -0.074919 5 6 0 -3.136487 -0.697707 -0.074885 6 6 0 -1.929975 -1.410084 -0.147892 7 6 0 0.623833 -1.340446 -0.226051 8 6 0 0.623807 1.340447 -0.226118 9 1 0 -1.936045 2.498378 -0.146409 10 1 0 -4.078117 1.242218 -0.014008 11 1 0 -4.078093 -1.242297 -0.013947 12 1 0 -1.935998 -2.498422 -0.146286 13 16 0 1.733993 0.000020 0.153256 14 8 0 2.016382 0.000058 1.570954 15 8 0 2.839103 0.000008 -0.779696 16 1 0 0.845582 1.811533 -1.205421 17 1 0 0.700675 2.175265 0.499294 18 1 0 0.845616 -1.811577 -1.205330 19 1 0 0.700716 -2.175227 0.499403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420782 0.000000 3 C 2.438203 1.392140 0.000000 4 C 2.793118 2.412264 1.403026 0.000000 5 C 2.412264 2.793118 2.429721 1.395351 0.000000 6 C 1.392140 2.438203 2.820124 2.429721 1.403026 7 C 1.491563 2.456364 3.754111 4.279808 3.817849 8 C 2.456364 1.491563 2.555953 3.817849 4.279808 9 H 3.429226 2.158756 1.088356 2.165375 3.414841 10 H 3.882542 3.397673 2.158820 1.089455 2.157240 11 H 3.397673 3.882542 3.415720 2.157240 1.089455 12 H 2.158756 3.429226 3.908467 3.414841 2.165375 13 S 2.588066 2.588066 3.937480 4.925489 4.925489 14 O 3.347787 3.347787 4.529533 5.454147 5.454147 15 O 3.681564 3.681564 5.013147 6.057329 6.057329 16 H 3.134911 2.163335 2.997212 4.286695 4.840585 17 H 3.297137 2.165644 2.815133 4.151747 4.827780 18 H 2.163335 3.134911 4.381883 4.840586 4.286695 19 H 2.165644 3.297137 4.493762 4.827780 4.151746 6 7 8 9 10 6 C 0.000000 7 C 2.555953 0.000000 8 C 3.754111 2.680893 0.000000 9 H 3.908467 4.614747 2.810694 0.000000 10 H 3.415720 5.368748 4.707731 2.486753 0.000000 11 H 2.158820 4.707731 5.368748 4.312605 2.484515 12 H 1.088356 2.810694 4.614747 4.996800 4.312605 13 S 3.937480 1.781342 1.781342 4.449806 5.945726 14 O 4.529533 2.639199 2.639199 4.981226 6.418565 15 O 5.013147 2.647784 2.647784 5.426320 7.069462 16 H 4.381883 3.308067 1.109117 3.054621 5.097685 17 H 4.493762 3.590579 1.108626 2.733794 4.896009 18 H 2.997212 1.109117 3.308067 5.237811 5.915071 19 H 2.815133 1.108626 3.590579 5.404828 5.897437 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 S 5.945726 4.449806 0.000000 14 O 6.418565 4.981227 1.445549 0.000000 15 O 7.069462 5.426320 1.446260 2.490466 0.000000 16 H 5.915070 5.237811 2.432458 3.515745 2.727085 17 H 5.897438 5.404828 2.432936 2.758815 3.307633 18 H 5.097685 3.054620 2.432458 3.515745 2.727085 19 H 4.896009 2.733794 2.432936 2.758815 3.307633 16 17 18 19 16 H 0.000000 17 H 1.749101 0.000000 18 H 3.623109 4.338394 0.000000 19 H 4.338394 4.350492 1.749101 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5168969 0.6852369 0.6091179 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4946456183 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000190 0.000000 0.000378 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.999992528749E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.63D-04 Max=9.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.62D-05 Max=3.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.05D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.72D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.03D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 32 RMS=6.43D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.04D-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 -0.000075441 -0.000007481 0.000362225 2 6 -0.000075442 0.000007498 0.000362222 3 6 -0.000094756 -0.000024205 -0.000087936 4 6 -0.000108334 0.000009905 -0.000576783 5 6 -0.000108333 -0.000009935 -0.000576783 6 6 -0.000094756 0.000024199 -0.000087932 7 6 -0.000074812 -0.000049786 0.000691518 8 6 -0.000074813 0.000049819 0.000691517 9 1 -0.000007576 -0.000002121 -0.000007894 10 1 -0.000000292 -0.000003499 -0.000082173 11 1 -0.000000292 0.000003495 -0.000082173 12 1 -0.000007576 0.000002121 -0.000007892 13 16 0.000239883 0.000000005 0.000102846 14 8 0.001238135 0.000000002 -0.000248200 15 8 -0.000702441 -0.000000024 -0.000805667 16 1 -0.000013187 0.000035891 0.000097637 17 1 -0.000013389 -0.000043313 0.000078916 18 1 -0.000013187 -0.000035885 0.000097638 19 1 -0.000013390 0.000043316 0.000078913 ------------------------------------------------------------------- Cartesian Forces: Max 0.001238135 RMS 0.000291025 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 = 0.000000012 at pt 41 Maximum DWI gradient std dev = 0.014227647 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 16.60274 # 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 -0.729083 -0.710338 -0.203541 2 6 0 -0.729096 0.710314 -0.203576 3 6 0 -1.931544 1.409950 -0.149502 4 6 0 -3.138527 0.697660 -0.084899 5 6 0 -3.138514 -0.697724 -0.084865 6 6 0 -1.931517 -1.409994 -0.149432 7 6 0 0.622379 -1.341175 -0.214032 8 6 0 0.622354 1.341176 -0.214099 9 1 0 -1.937541 2.498294 -0.148057 10 1 0 -4.080555 1.242238 -0.030779 11 1 0 -4.080531 -1.242317 -0.030718 12 1 0 -1.937493 -2.498338 -0.147934 13 16 0 1.735254 0.000020 0.153841 14 8 0 2.032606 0.000058 1.568519 15 8 0 2.830536 0.000007 -0.790715 16 1 0 0.843650 1.821048 -1.189329 17 1 0 0.698082 2.169895 0.518541 18 1 0 0.843685 -1.821091 -1.189238 19 1 0 0.698123 -2.169856 0.518649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420652 0.000000 3 C 2.438125 1.392226 0.000000 4 C 2.793199 2.412385 1.402975 0.000000 5 C 2.412385 2.793199 2.429659 1.395384 0.000000 6 C 1.392226 2.438125 2.819944 2.429659 1.402975 7 C 1.491481 2.456665 3.754381 4.279946 3.817726 8 C 2.456665 1.491481 2.555640 3.817726 4.279946 9 H 3.429106 2.158771 1.088362 2.165327 3.414801 10 H 3.882624 3.397805 2.158812 1.089454 2.157272 11 H 3.397805 3.882624 3.415666 2.157272 1.089454 12 H 2.158771 3.429106 3.908293 3.414801 2.165327 13 S 2.589457 2.589457 3.940219 4.929244 4.929244 14 O 3.357348 3.357348 4.544653 5.473670 5.473670 15 O 3.676989 3.676989 5.007644 6.051001 6.051001 16 H 3.138978 2.163093 2.991980 4.282464 4.839596 17 H 3.294532 2.165333 2.817575 4.153454 4.827712 18 H 2.163093 3.138978 4.384355 4.839596 4.282464 19 H 2.165333 3.294532 4.491835 4.827712 4.153454 6 7 8 9 10 6 C 0.000000 7 C 2.555640 0.000000 8 C 3.754381 2.682351 0.000000 9 H 3.908293 4.615091 2.810043 0.000000 10 H 3.415666 5.368910 4.707520 2.486753 0.000000 11 H 2.158812 4.707520 5.368910 4.312581 2.484556 12 H 1.088362 2.810043 4.615091 4.996633 4.312581 13 S 3.940219 1.781187 1.781187 4.452183 5.949859 14 O 4.544654 2.639155 2.639155 4.994985 6.439837 15 O 5.007644 2.647128 2.647128 5.421162 7.062847 16 H 4.384355 3.316597 1.109199 3.045970 5.091665 17 H 4.491835 3.587479 1.108725 2.738376 4.898741 18 H 2.991980 1.109199 3.316597 5.241790 5.913895 19 H 2.817575 1.108725 3.587479 5.402115 5.897458 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 S 5.949859 4.452183 0.000000 14 O 6.439837 4.994986 1.445591 0.000000 15 O 7.062847 5.421162 1.446315 2.490518 0.000000 16 H 5.913895 5.241790 2.432119 3.512171 2.724481 17 H 5.897459 5.402115 2.432507 2.755286 3.312087 18 H 5.091665 3.045970 2.432119 3.512171 2.724481 19 H 4.898741 2.738376 2.432507 2.755286 3.312087 16 17 18 19 16 H 0.000000 17 H 1.749200 0.000000 18 H 3.642139 4.343464 0.000000 19 H 4.343464 4.339751 1.749200 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5178686 0.6844225 0.6083280 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4477554401 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000184 0.000000 0.000383 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100147101506 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.68D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.60D-05 Max=3.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.03D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 32 RMS=6.42D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.03D-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 -0.000071100 -0.000007893 0.000342201 2 6 -0.000071100 0.000007910 0.000342201 3 6 -0.000085946 -0.000023693 -0.000084132 4 6 -0.000094685 0.000009764 -0.000546189 5 6 -0.000094684 -0.000009793 -0.000546185 6 6 -0.000085947 0.000023688 -0.000084132 7 6 -0.000069956 -0.000046341 0.000658588 8 6 -0.000069957 0.000046373 0.000658588 9 1 -0.000006859 -0.000002081 -0.000007537 10 1 0.000001122 -0.000003475 -0.000077704 11 1 0.000001122 0.000003471 -0.000077703 12 1 -0.000006859 0.000002080 -0.000007537 13 16 0.000221209 0.000000004 0.000097646 14 8 0.001167498 0.000000003 -0.000251257 15 8 -0.000683171 -0.000000024 -0.000754090 16 1 -0.000012592 0.000033156 0.000094664 17 1 -0.000012752 -0.000042840 0.000073956 18 1 -0.000012591 -0.000033152 0.000094665 19 1 -0.000012752 0.000042844 0.000073954 ------------------------------------------------------------------- Cartesian Forces: Max 0.001167498 RMS 0.000275889 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 37 Maximum DWI gradient std dev = 0.015141864 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 16.84697 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730115 -0.710276 -0.197296 2 6 0 -0.730128 0.710252 -0.197331 3 6 0 -1.933013 1.409863 -0.151055 4 6 0 -3.140420 0.697676 -0.094866 5 6 0 -3.140407 -0.697741 -0.094831 6 6 0 -1.932986 -1.409907 -0.150985 7 6 0 0.620934 -1.341879 -0.201965 8 6 0 0.620909 1.341881 -0.202031 9 1 0 -1.938963 2.498213 -0.149715 10 1 0 -4.082808 1.242257 -0.047511 11 1 0 -4.082785 -1.242337 -0.047450 12 1 0 -1.938916 -2.498258 -0.149592 13 16 0 1.736456 0.000020 0.154424 14 8 0 2.048755 0.000058 1.565923 15 8 0 2.821773 0.000007 -0.801641 16 1 0 0.841756 1.830561 -1.173069 17 1 0 0.695487 2.164384 0.537840 18 1 0 0.841791 -1.830603 -1.172978 19 1 0 0.695528 -2.164343 0.537948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420528 0.000000 3 C 2.438050 1.392310 0.000000 4 C 2.793276 2.412501 1.402925 0.000000 5 C 2.412501 2.793276 2.429600 1.395417 0.000000 6 C 1.392310 2.438050 2.819770 2.429600 1.402925 7 C 1.491402 2.456956 3.754640 4.280075 3.817601 8 C 2.456956 1.491402 2.555334 3.817601 4.280075 9 H 3.428991 2.158786 1.088368 2.165281 3.414762 10 H 3.882702 3.397932 2.158804 1.089453 2.157302 11 H 3.397932 3.882702 3.415614 2.157302 1.089453 12 H 2.158786 3.428991 3.908126 3.414762 2.165281 13 S 2.590792 2.590792 3.942839 4.932828 4.932828 14 O 3.366844 3.366844 4.559610 5.492944 5.492944 15 O 3.672281 3.672281 5.001894 6.044338 6.044338 16 H 3.143050 2.162863 2.986778 4.278279 4.838649 17 H 3.291874 2.165030 2.820086 4.155205 4.827640 18 H 2.162863 3.143050 4.386853 4.838649 4.278279 19 H 2.165030 3.291873 4.489867 4.827640 4.155205 6 7 8 9 10 6 C 0.000000 7 C 2.555334 0.000000 8 C 3.754640 2.683761 0.000000 9 H 3.908126 4.615422 2.809410 0.000000 10 H 3.415614 5.369061 4.707309 2.486754 0.000000 11 H 2.158804 4.707309 5.369061 4.312557 2.484595 12 H 1.088368 2.809410 4.615422 4.996471 4.312557 13 S 3.942839 1.781038 1.781038 4.454456 5.953803 14 O 4.559610 2.639110 2.639109 5.008602 6.460828 15 O 5.001894 2.646500 2.646500 5.415779 7.055859 16 H 4.386853 3.325084 1.109277 3.037336 5.085697 17 H 4.489867 3.584236 1.108820 2.743083 4.901536 18 H 2.986777 1.109277 3.325084 5.245790 5.912768 19 H 2.820086 1.108820 3.584236 5.399339 5.897473 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 S 5.953803 4.454456 0.000000 14 O 6.460828 5.008602 1.445635 0.000000 15 O 7.055859 5.415779 1.446366 2.490566 0.000000 16 H 5.912768 5.245790 2.431791 3.508514 2.722013 17 H 5.897473 5.399339 2.432097 2.751835 3.316600 18 H 5.085697 3.037336 2.431791 3.508514 2.722013 19 H 4.901536 2.743083 2.432097 2.751835 3.316600 16 17 18 19 16 H 0.000000 17 H 1.749298 0.000000 18 H 3.661164 4.348359 0.000000 19 H 4.348359 4.328727 1.749298 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5187851 0.6836454 0.6075744 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4029784724 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000178 0.000000 0.000389 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100287194433 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.59D-05 Max=3.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.00D-06 Max=7.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.41D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.37D-09 Max=3.03D-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 -0.000066890 -0.000008275 0.000322719 2 6 -0.000066891 0.000008290 0.000322717 3 6 -0.000077640 -0.000023203 -0.000080294 4 6 -0.000081941 0.000009642 -0.000516242 5 6 -0.000081941 -0.000009669 -0.000516242 6 6 -0.000077640 0.000023197 -0.000080292 7 6 -0.000065225 -0.000043023 0.000625953 8 6 -0.000065226 0.000043053 0.000625952 9 1 -0.000006183 -0.000002042 -0.000007178 10 1 0.000002432 -0.000003452 -0.000073336 11 1 0.000002431 0.000003449 -0.000073337 12 1 -0.000006183 0.000002041 -0.000007178 13 16 0.000203637 0.000000005 0.000092522 14 8 0.001098447 0.000000003 -0.000253231 15 8 -0.000662903 -0.000000024 -0.000703927 16 1 -0.000012024 0.000030441 0.000091662 17 1 -0.000012117 -0.000042310 0.000069036 18 1 -0.000012024 -0.000030436 0.000091663 19 1 -0.000012118 0.000042313 0.000069033 ------------------------------------------------------------------- Cartesian Forces: Max 0.001098447 RMS 0.000261068 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.016137909 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 17.09121 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731129 -0.710216 -0.191073 2 6 0 -0.731142 0.710192 -0.191108 3 6 0 -1.934408 1.409780 -0.152620 4 6 0 -3.142179 0.697692 -0.104818 5 6 0 -3.142166 -0.697757 -0.104783 6 6 0 -1.934381 -1.409824 -0.152550 7 6 0 0.619498 -1.342559 -0.189850 8 6 0 0.619473 1.342561 -0.189917 9 1 0 -1.940313 2.498136 -0.151384 10 1 0 -4.084879 1.242276 -0.064204 11 1 0 -4.084855 -1.242356 -0.064143 12 1 0 -1.940266 -2.498180 -0.151260 13 16 0 1.737600 0.000020 0.155005 14 8 0 2.064828 0.000059 1.563165 15 8 0 2.812817 0.000007 -0.812473 16 1 0 0.839896 1.840066 -1.156645 17 1 0 0.692891 2.158731 0.557187 18 1 0 0.839931 -1.840108 -1.156554 19 1 0 0.692932 -2.158690 0.557294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420408 0.000000 3 C 2.437979 1.392391 0.000000 4 C 2.793350 2.412613 1.402877 0.000000 5 C 2.412613 2.793350 2.429543 1.395449 0.000000 6 C 1.392391 2.437979 2.819604 2.429543 1.402877 7 C 1.491326 2.457238 3.754889 4.280195 3.817476 8 C 2.457238 1.491326 2.555038 3.817476 4.280195 9 H 3.428881 2.158800 1.088373 2.165236 3.414726 10 H 3.882777 3.398054 2.158796 1.089451 2.157332 11 H 3.398054 3.882777 3.415564 2.157332 1.089451 12 H 2.158800 3.428881 3.907965 3.414726 2.165236 13 S 2.592070 2.592070 3.945339 4.936243 4.936243 14 O 3.376272 3.376272 4.574398 5.511967 5.511967 15 O 3.667439 3.667439 4.995900 6.037344 6.037344 16 H 3.147124 2.162647 2.981607 4.274141 4.837745 17 H 3.289161 2.164736 2.822668 4.157000 4.827565 18 H 2.162647 3.147124 4.389375 4.837745 4.274141 19 H 2.164736 3.289161 4.487858 4.827565 4.157000 6 7 8 9 10 6 C 0.000000 7 C 2.555038 0.000000 8 C 3.754889 2.685119 0.000000 9 H 3.907965 4.615739 2.808797 0.000000 10 H 3.415564 5.369201 4.707099 2.486754 0.000000 11 H 2.158796 4.707099 5.369201 4.312535 2.484632 12 H 1.088373 2.808797 4.615739 4.996317 4.312535 13 S 3.945339 1.780897 1.780897 4.456624 5.957559 14 O 4.574398 2.639064 2.639064 5.022074 6.481537 15 O 4.995900 2.645900 2.645900 5.410170 7.048500 16 H 4.389375 3.333522 1.109352 3.028725 5.079783 17 H 4.487858 3.580849 1.108913 2.747915 4.904397 18 H 2.981607 1.109352 3.333522 5.249808 5.911690 19 H 2.822668 1.108913 3.580849 5.396502 5.897483 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 S 5.957559 4.456624 0.000000 14 O 6.481538 5.022074 1.445680 0.000000 15 O 7.048500 5.410170 1.446412 2.490612 0.000000 16 H 5.911689 5.249808 2.431475 3.504776 2.719686 17 H 5.897483 5.396502 2.431706 2.748466 3.321166 18 H 5.079783 3.028724 2.431475 3.504776 2.719686 19 H 4.904397 2.747915 2.431706 2.748466 3.321166 16 17 18 19 16 H 0.000000 17 H 1.749394 0.000000 18 H 3.680174 4.353072 0.000000 19 H 4.353072 4.317420 1.749394 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5196480 0.6829056 0.6068568 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3603134841 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000171 0.000000 0.000394 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100419679088 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=9.82D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.58D-05 Max=3.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.97D-06 Max=7.85D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.39D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-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 -0.000062824 -0.000008645 0.000303755 2 6 -0.000062824 0.000008659 0.000303757 3 6 -0.000069808 -0.000022735 -0.000076426 4 6 -0.000070084 0.000009519 -0.000486927 5 6 -0.000070083 -0.000009544 -0.000486923 6 6 -0.000069809 0.000022730 -0.000076427 7 6 -0.000060613 -0.000039828 0.000593610 8 6 -0.000060614 0.000039857 0.000593609 9 1 -0.000005547 -0.000002004 -0.000006818 10 1 0.000003642 -0.000003430 -0.000069070 11 1 0.000003642 0.000003427 -0.000069069 12 1 -0.000005547 0.000002004 -0.000006819 13 16 0.000187129 0.000000004 0.000087472 14 8 0.001030961 0.000000002 -0.000254148 15 8 -0.000641676 -0.000000021 -0.000655149 16 1 -0.000011485 0.000027748 0.000088630 17 1 -0.000011486 -0.000041722 0.000064157 18 1 -0.000011485 -0.000027745 0.000088632 19 1 -0.000011487 0.000041725 0.000064156 ------------------------------------------------------------------- Cartesian Forces: Max 0.001030961 RMS 0.000246550 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 41 Maximum DWI gradient std dev = 0.017228723 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 17.33544 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732124 -0.710158 -0.184870 2 6 0 -0.732137 0.710135 -0.184906 3 6 0 -1.935730 1.409700 -0.154195 4 6 0 -3.143804 0.697707 -0.114755 5 6 0 -3.143791 -0.697773 -0.114721 6 6 0 -1.935703 -1.409745 -0.154126 7 6 0 0.618072 -1.343211 -0.177691 8 6 0 0.618046 1.343214 -0.177758 9 1 0 -1.941590 2.498062 -0.153061 10 1 0 -4.086767 1.242293 -0.080860 11 1 0 -4.086744 -1.242375 -0.080799 12 1 0 -1.941543 -2.498106 -0.152938 13 16 0 1.738684 0.000020 0.155585 14 8 0 2.080820 0.000059 1.560244 15 8 0 2.803669 0.000006 -0.823210 16 1 0 0.838071 1.849559 -1.140059 17 1 0 0.690297 2.152936 0.576574 18 1 0 0.838107 -1.849600 -1.139967 19 1 0 0.690338 -2.152894 0.576681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420292 0.000000 3 C 2.437910 1.392469 0.000000 4 C 2.793422 2.412719 1.402831 0.000000 5 C 2.412719 2.793422 2.429488 1.395479 0.000000 6 C 1.392469 2.437910 2.819445 2.429488 1.402831 7 C 1.491253 2.457508 3.755127 4.280306 3.817351 8 C 2.457508 1.491253 2.554750 3.817351 4.280306 9 H 3.428774 2.158813 1.088378 2.165194 3.414691 10 H 3.882849 3.398170 2.158788 1.089450 2.157360 11 H 3.398170 3.882849 3.415516 2.157360 1.089450 12 H 2.158813 3.428774 3.907811 3.414691 2.165194 13 S 2.593290 2.593290 3.947718 4.939488 4.939488 14 O 3.385629 3.385629 4.589016 5.530736 5.530736 15 O 3.662463 3.662463 4.989661 6.030019 6.030019 16 H 3.151198 2.162443 2.976471 4.270052 4.836884 17 H 3.286394 2.164451 2.825322 4.158842 4.827490 18 H 2.162443 3.151198 4.391919 4.836884 4.270052 19 H 2.164451 3.286394 4.485810 4.827490 4.158842 6 7 8 9 10 6 C 0.000000 7 C 2.554750 0.000000 8 C 3.755127 2.686426 0.000000 9 H 3.907811 4.616043 2.808206 0.000000 10 H 3.415516 5.369331 4.706893 2.486756 0.000000 11 H 2.158788 4.706893 5.369331 4.312513 2.484667 12 H 1.088378 2.808206 4.616043 4.996168 4.312513 13 S 3.947718 1.780763 1.780763 4.458687 5.961127 14 O 4.589016 2.639019 2.639019 5.035397 6.501961 15 O 4.989661 2.645328 2.645328 5.404337 7.040772 16 H 4.391919 3.341906 1.109424 3.020139 5.073925 17 H 4.485810 3.577315 1.109002 2.752873 4.907325 18 H 2.976471 1.109424 3.341906 5.253843 5.910659 19 H 2.825322 1.109002 3.577314 5.393604 5.897490 11 12 13 14 15 11 H 0.000000 12 H 2.486756 0.000000 13 S 5.961127 4.458687 0.000000 14 O 6.501961 5.035397 1.445726 0.000000 15 O 7.040771 5.404337 1.446454 2.490655 0.000000 16 H 5.910659 5.253842 2.431171 3.500959 2.717501 17 H 5.897490 5.393604 2.431336 2.745185 3.325784 18 H 5.073925 3.020139 2.431171 3.500959 2.717501 19 H 4.907325 2.752873 2.431336 2.745185 3.325784 16 17 18 19 16 H 0.000000 17 H 1.749487 0.000000 18 H 3.699160 4.357598 0.000000 19 H 4.357598 4.305830 1.749487 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5204587 0.6822030 0.6061753 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3197595796 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000165 0.000000 0.000399 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100544697637 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.57D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.94D-06 Max=7.88D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.38D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-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 -0.000058911 -0.000009028 0.000285292 2 6 -0.000058912 0.000009041 0.000285288 3 6 -0.000062420 -0.000022290 -0.000072538 4 6 -0.000059095 0.000009376 -0.000458211 5 6 -0.000059095 -0.000009399 -0.000458213 6 6 -0.000062420 0.000022285 -0.000072537 7 6 -0.000056116 -0.000036754 0.000561559 8 6 -0.000056116 0.000036781 0.000561557 9 1 -0.000004951 -0.000001969 -0.000006459 10 1 0.000004757 -0.000003409 -0.000064900 11 1 0.000004756 0.000003405 -0.000064901 12 1 -0.000004951 0.000001968 -0.000006459 13 16 0.000171649 0.000000004 0.000082496 14 8 0.000965015 0.000000002 -0.000254035 15 8 -0.000619525 -0.000000021 -0.000607725 16 1 -0.000010972 0.000025084 0.000085571 17 1 -0.000010861 -0.000041075 0.000059323 18 1 -0.000010972 -0.000025079 0.000085571 19 1 -0.000010861 0.000041077 0.000059319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000965015 RMS 0.000232326 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 46 Maximum DWI gradient std dev = 0.018435744 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 17.57967 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733099 -0.710102 -0.178688 2 6 0 -0.733112 0.710080 -0.178723 3 6 0 -1.936978 1.409624 -0.155781 4 6 0 -3.145297 0.697722 -0.124678 5 6 0 -3.145283 -0.697788 -0.124644 6 6 0 -1.936951 -1.409669 -0.155711 7 6 0 0.616655 -1.343837 -0.165489 8 6 0 0.616629 1.343840 -0.165555 9 1 0 -1.942794 2.497991 -0.154747 10 1 0 -4.088474 1.242309 -0.097478 11 1 0 -4.088450 -1.242392 -0.097417 12 1 0 -1.942746 -2.498036 -0.154624 13 16 0 1.739710 0.000020 0.156162 14 8 0 2.096730 0.000059 1.557160 15 8 0 2.794329 0.000006 -0.833848 16 1 0 0.836280 1.859034 -1.123313 17 1 0 0.687705 2.147000 0.595996 18 1 0 0.836315 -1.859074 -1.123220 19 1 0 0.687746 -2.146957 0.596103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420182 0.000000 3 C 2.437845 1.392545 0.000000 4 C 2.793489 2.412821 1.402785 0.000000 5 C 2.412821 2.793489 2.429435 1.395509 0.000000 6 C 1.392545 2.437845 2.819293 2.429435 1.402785 7 C 1.491184 2.457767 3.755354 4.280409 3.817227 8 C 2.457767 1.491184 2.554473 3.817227 4.280409 9 H 3.428673 2.158826 1.088383 2.165153 3.414658 10 H 3.882917 3.398282 2.158780 1.089449 2.157388 11 H 3.398282 3.882917 3.415469 2.157388 1.089449 12 H 2.158826 3.428673 3.907665 3.414658 2.165153 13 S 2.594452 2.594452 3.949977 4.942564 4.942564 14 O 3.394911 3.394911 4.603459 5.549248 5.549248 15 O 3.657353 3.657353 4.983178 6.022365 6.022365 16 H 3.155270 2.162253 2.971371 4.266013 4.836065 17 H 3.283573 2.164175 2.828048 4.160731 4.827415 18 H 2.162253 3.155270 4.394483 4.836065 4.266013 19 H 2.164175 3.283573 4.483724 4.827415 4.160731 6 7 8 9 10 6 C 0.000000 7 C 2.554473 0.000000 8 C 3.755354 2.687677 0.000000 9 H 3.907665 4.616333 2.807637 0.000000 10 H 3.415469 5.369452 4.706691 2.486757 0.000000 11 H 2.158780 4.706691 5.369452 4.312493 2.484701 12 H 1.088383 2.807637 4.616333 4.996027 4.312493 13 S 3.949977 1.780636 1.780636 4.460645 5.964506 14 O 4.603459 2.638976 2.638976 5.048568 6.522097 15 O 4.983177 2.644784 2.644784 5.398281 7.032676 16 H 4.394483 3.350231 1.109491 3.011583 5.068125 17 H 4.483724 3.573632 1.109089 2.757958 4.910322 18 H 2.971371 1.109491 3.350231 5.257890 5.909676 19 H 2.828048 1.109089 3.573632 5.390646 5.897496 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 S 5.964506 4.460645 0.000000 14 O 6.522097 5.048568 1.445772 0.000000 15 O 7.032676 5.398281 1.446493 2.490695 0.000000 16 H 5.909676 5.257890 2.430879 3.497064 2.715462 17 H 5.897496 5.390646 2.430985 2.741996 3.330450 18 H 5.068125 3.011583 2.430879 3.497064 2.715462 19 H 4.910322 2.757958 2.430985 2.741996 3.330450 16 17 18 19 16 H 0.000000 17 H 1.749577 0.000000 18 H 3.718109 4.361929 0.000000 19 H 4.361929 4.293957 1.749577 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5212185 0.6815375 0.6055296 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2813160958 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000159 0.000000 0.000404 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100662386731 A.U. after 12 cycles NFock= 11 Conv=0.92D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.96D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.56D-05 Max=3.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.92D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.37D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.35D-09 Max=3.01D-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 -0.000055119 -0.000009344 0.000267297 2 6 -0.000055119 0.000009357 0.000267302 3 6 -0.000055540 -0.000021868 -0.000068626 4 6 -0.000048908 0.000009285 -0.000430089 5 6 -0.000048908 -0.000009308 -0.000430085 6 6 -0.000055541 0.000021864 -0.000068631 7 6 -0.000051742 -0.000033825 0.000529791 8 6 -0.000051743 0.000033851 0.000529792 9 1 -0.000004394 -0.000001935 -0.000006098 10 1 0.000005779 -0.000003388 -0.000060823 11 1 0.000005779 0.000003385 -0.000060822 12 1 -0.000004394 0.000001935 -0.000006100 13 16 0.000157173 0.000000003 0.000077607 14 8 0.000900583 0.000000001 -0.000252884 15 8 -0.000596460 -0.000000018 -0.000561655 16 1 -0.000010485 0.000022443 0.000082478 17 1 -0.000010237 -0.000040367 0.000054532 18 1 -0.000010483 -0.000022443 0.000082480 19 1 -0.000010239 0.000040371 0.000054533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900583 RMS 0.000218384 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 45 Maximum DWI gradient std dev = 0.019757925 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 17.82390 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734054 -0.710050 -0.172524 2 6 0 -0.734068 0.710027 -0.172559 3 6 0 -1.938151 1.409552 -0.157376 4 6 0 -3.146655 0.697736 -0.134587 5 6 0 -3.146642 -0.697802 -0.134552 6 6 0 -1.938124 -1.409597 -0.157307 7 6 0 0.615248 -1.344434 -0.153245 8 6 0 0.615222 1.344438 -0.153312 9 1 0 -1.943923 2.497924 -0.156440 10 1 0 -4.090000 1.242324 -0.114061 11 1 0 -4.089976 -1.242408 -0.113999 12 1 0 -1.943876 -2.497969 -0.156317 13 16 0 1.740676 0.000020 0.156737 14 8 0 2.112553 0.000059 1.553913 15 8 0 2.784799 0.000006 -0.844386 16 1 0 0.834521 1.868486 -1.106409 17 1 0 0.685118 2.140923 0.615445 18 1 0 0.834557 -1.868525 -1.106316 19 1 0 0.685158 -2.140879 0.615552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420077 0.000000 3 C 2.437783 1.392617 0.000000 4 C 2.793554 2.412918 1.402742 0.000000 5 C 2.412918 2.793554 2.429386 1.395538 0.000000 6 C 1.392617 2.437783 2.819149 2.429386 1.402742 7 C 1.491118 2.458015 3.755569 4.280505 3.817106 8 C 2.458015 1.491118 2.554206 3.817106 4.280505 9 H 3.428576 2.158839 1.088388 2.165114 3.414627 10 H 3.882982 3.398388 2.158772 1.089448 2.157414 11 H 3.398388 3.882982 3.415424 2.157414 1.089448 12 H 2.158839 3.428576 3.907525 3.414627 2.165114 13 S 2.595555 2.595555 3.952115 4.945471 4.945471 14 O 3.404117 3.404117 4.617725 5.567500 5.567500 15 O 3.652110 3.652110 4.976451 6.014382 6.014382 16 H 3.159338 2.162077 2.966310 4.262026 4.835287 17 H 3.280699 2.163909 2.830847 4.162670 4.827343 18 H 2.162077 3.159338 4.397066 4.835288 4.262026 19 H 2.163909 3.280699 4.481599 4.827343 4.162670 6 7 8 9 10 6 C 0.000000 7 C 2.554206 0.000000 8 C 3.755569 2.688872 0.000000 9 H 3.907525 4.616609 2.807092 0.000000 10 H 3.415424 5.369563 4.706493 2.486759 0.000000 11 H 2.158772 4.706493 5.369563 4.312473 2.484732 12 H 1.088388 2.807092 4.616609 4.995893 4.312473 13 S 3.952115 1.780516 1.780516 4.462497 5.967699 14 O 4.617725 2.638934 2.638934 5.061585 6.541943 15 O 4.976450 2.644267 2.644267 5.392002 7.024214 16 H 4.397065 3.358490 1.109555 3.003063 5.062385 17 H 4.481599 3.569801 1.109172 2.763171 4.913390 18 H 2.966310 1.109555 3.358490 5.261948 5.908740 19 H 2.830847 1.109172 3.569801 5.387628 5.897502 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 S 5.967699 4.462497 0.000000 14 O 6.541943 5.061585 1.445819 0.000000 15 O 7.024214 5.392002 1.446526 2.490733 0.000000 16 H 5.908740 5.261948 2.430600 3.493093 2.713570 17 H 5.897502 5.387628 2.430655 2.738904 3.335161 18 H 5.062385 3.003063 2.430600 3.493093 2.713570 19 H 4.913390 2.763171 2.430655 2.738904 3.335161 16 17 18 19 16 H 0.000000 17 H 1.749664 0.000000 18 H 3.737011 4.366059 0.000000 19 H 4.366059 4.281802 1.749664 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5219288 0.6809089 0.6049197 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2449811288 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000153 0.000000 0.000408 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100772877257 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.54D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.89D-06 Max=7.94D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.36D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-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 -0.000051474 -0.000009659 0.000249764 2 6 -0.000051474 0.000009669 0.000249755 3 6 -0.000049100 -0.000021465 -0.000064710 4 6 -0.000039532 0.000009182 -0.000402519 5 6 -0.000039532 -0.000009203 -0.000402518 6 6 -0.000049099 0.000021461 -0.000064701 7 6 -0.000047482 -0.000031034 0.000498308 8 6 -0.000047482 0.000031057 0.000498306 9 1 -0.000003874 -0.000001903 -0.000005744 10 1 0.000006712 -0.000003369 -0.000056836 11 1 0.000006712 0.000003367 -0.000056835 12 1 -0.000003874 0.000001902 -0.000005740 13 16 0.000143658 0.000000003 0.000072792 14 8 0.000837633 0.000000002 -0.000250732 15 8 -0.000572514 -0.000000019 -0.000516890 16 1 -0.000010019 0.000019841 0.000079358 17 1 -0.000009621 -0.000039605 0.000049797 18 1 -0.000010020 -0.000019832 0.000079356 19 1 -0.000009620 0.000039604 0.000049789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000837633 RMS 0.000204711 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 47 Maximum DWI gradient std dev = 0.021225501 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 18.06814 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734990 -0.709999 -0.166377 2 6 0 -0.735003 0.709977 -0.166413 3 6 0 -1.939249 1.409484 -0.158980 4 6 0 -3.147882 0.697749 -0.144481 5 6 0 -3.147868 -0.697816 -0.144446 6 6 0 -1.939222 -1.409528 -0.158910 7 6 0 0.613851 -1.345002 -0.140964 8 6 0 0.613825 1.345007 -0.141030 9 1 0 -1.944979 2.497860 -0.158141 10 1 0 -4.091345 1.242339 -0.130608 11 1 0 -4.091322 -1.242423 -0.130546 12 1 0 -1.944932 -2.497905 -0.158017 13 16 0 1.741584 0.000020 0.157308 14 8 0 2.128288 0.000059 1.550503 15 8 0 2.775082 0.000005 -0.854822 16 1 0 0.832794 1.877910 -1.089350 17 1 0 0.682535 2.134705 0.634917 18 1 0 0.832830 -1.877948 -1.089258 19 1 0 0.682576 -2.134661 0.635022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419976 0.000000 3 C 2.437725 1.392685 0.000000 4 C 2.793615 2.413009 1.402700 0.000000 5 C 2.413009 2.793615 2.429338 1.395566 0.000000 6 C 1.392685 2.437725 2.819012 2.429338 1.402700 7 C 1.491055 2.458250 3.755773 4.280593 3.816987 8 C 2.458250 1.491055 2.553951 3.816987 4.280593 9 H 3.428485 2.158851 1.088392 2.165078 3.414598 10 H 3.883044 3.398488 2.158764 1.089447 2.157439 11 H 3.398488 3.883044 3.415382 2.157439 1.089447 12 H 2.158851 3.428485 3.907393 3.414598 2.165078 13 S 2.596597 2.596597 3.954131 4.948209 4.948209 14 O 3.413242 3.413242 4.631810 5.585491 5.585491 15 O 3.646733 3.646733 4.969481 6.006074 6.006074 16 H 3.163400 2.161913 2.961290 4.258091 4.834551 17 H 3.277772 2.163653 2.833720 4.164660 4.827274 18 H 2.161913 3.163400 4.399664 4.834551 4.258091 19 H 2.163653 3.277772 4.479438 4.827274 4.164660 6 7 8 9 10 6 C 0.000000 7 C 2.553951 0.000000 8 C 3.755773 2.690008 0.000000 9 H 3.907393 4.616871 2.806572 0.000000 10 H 3.415382 5.369666 4.706302 2.486761 0.000000 11 H 2.158764 4.706302 5.369666 4.312455 2.484762 12 H 1.088392 2.806572 4.616871 4.995766 4.312455 13 S 3.954131 1.780402 1.780402 4.464242 5.970705 14 O 4.631810 2.638895 2.638895 5.074444 6.561496 15 O 4.969481 2.643777 2.643777 5.385501 7.015390 16 H 4.399664 3.366680 1.109614 2.994581 5.056707 17 H 4.479438 3.565819 1.109251 2.768511 4.916531 18 H 2.961290 1.109614 3.366680 5.266013 5.907851 19 H 2.833720 1.109251 3.565820 5.384552 5.897511 11 12 13 14 15 11 H 0.000000 12 H 2.486761 0.000000 13 S 5.970705 4.464242 0.000000 14 O 6.561496 5.074444 1.445867 0.000000 15 O 7.015390 5.385501 1.446556 2.490768 0.000000 16 H 5.907851 5.266014 2.430334 3.489048 2.711828 17 H 5.897511 5.384552 2.430344 2.735912 3.339912 18 H 5.056707 2.994581 2.430334 3.489048 2.711827 19 H 4.916531 2.768511 2.430344 2.735912 3.339912 16 17 18 19 16 H 0.000000 17 H 1.749748 0.000000 18 H 3.755857 4.369982 0.000000 19 H 4.369983 4.269366 1.749748 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5225909 0.6803173 0.6043455 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2107534782 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000146 0.000000 0.000413 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100876294131 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.53D-05 Max=3.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.86D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-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 -0.000047983 -0.000009976 0.000232638 2 6 -0.000047984 0.000009989 0.000232641 3 6 -0.000043075 -0.000021089 -0.000060761 4 6 -0.000030945 0.000009067 -0.000375489 5 6 -0.000030944 -0.000009087 -0.000375494 6 6 -0.000043077 0.000021085 -0.000060774 7 6 -0.000043328 -0.000028371 0.000467097 8 6 -0.000043329 0.000028395 0.000467096 9 1 -0.000003390 -0.000001873 -0.000005381 10 1 0.000007561 -0.000003350 -0.000052929 11 1 0.000007560 0.000003347 -0.000052933 12 1 -0.000003391 0.000001873 -0.000005387 13 16 0.000131084 0.000000003 0.000068054 14 8 0.000776132 0.000000002 -0.000247595 15 8 -0.000547719 -0.000000017 -0.000473400 16 1 -0.000009577 0.000017261 0.000076205 17 1 -0.000009007 -0.000038777 0.000045099 18 1 -0.000009575 -0.000017266 0.000076208 19 1 -0.000009011 0.000038782 0.000045105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000776132 RMS 0.000191297 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 47 Maximum DWI gradient std dev = 0.022865690 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 18.31237 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735904 -0.709952 -0.160248 2 6 0 -0.735918 0.709930 -0.160283 3 6 0 -1.940272 1.409419 -0.160590 4 6 0 -3.148975 0.697762 -0.154360 5 6 0 -3.148962 -0.697830 -0.154326 6 6 0 -1.940245 -1.409464 -0.160521 7 6 0 0.612465 -1.345540 -0.128645 8 6 0 0.612439 1.345545 -0.128712 9 1 0 -1.945961 2.497800 -0.159846 10 1 0 -4.092511 1.242352 -0.147120 11 1 0 -4.092488 -1.242438 -0.147059 12 1 0 -1.945913 -2.497845 -0.159723 13 16 0 1.742433 0.000021 0.157877 14 8 0 2.143932 0.000059 1.546929 15 8 0 2.765177 0.000005 -0.865154 16 1 0 0.831098 1.887299 -1.072141 17 1 0 0.679960 2.128348 0.654402 18 1 0 0.831134 -1.887337 -1.072047 19 1 0 0.680000 -2.128302 0.654508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419882 0.000000 3 C 2.437670 1.392751 0.000000 4 C 2.793672 2.413095 1.402661 0.000000 5 C 2.413095 2.793672 2.429294 1.395592 0.000000 6 C 1.392751 2.437670 2.818883 2.429294 1.402661 7 C 1.490996 2.458473 3.755966 4.280674 3.816873 8 C 2.458473 1.490996 2.553709 3.816873 4.280674 9 H 3.428398 2.158862 1.088396 2.165043 3.414571 10 H 3.883101 3.398583 2.158756 1.089446 2.157463 11 H 3.398583 3.883101 3.415342 2.157463 1.089446 12 H 2.158862 3.428398 3.907269 3.414571 2.165043 13 S 2.597579 2.597579 3.956026 4.950778 4.950779 14 O 3.422284 3.422284 4.645712 5.603217 5.603217 15 O 3.641222 3.641222 4.962268 5.997440 5.997440 16 H 3.167453 2.161763 2.956313 4.254210 4.833854 17 H 3.274793 2.163407 2.836668 4.166703 4.827210 18 H 2.161763 3.167453 4.402277 4.833855 4.254210 19 H 2.163407 3.274793 4.477240 4.827210 4.166703 6 7 8 9 10 6 C 0.000000 7 C 2.553709 0.000000 8 C 3.755966 2.691084 0.000000 9 H 3.907269 4.617118 2.806078 0.000000 10 H 3.415342 5.369760 4.706118 2.486763 0.000000 11 H 2.158756 4.706118 5.369760 4.312438 2.484790 12 H 1.088396 2.806078 4.617118 4.995646 4.312438 13 S 3.956026 1.780296 1.780296 4.465882 5.973524 14 O 4.645712 2.638859 2.638859 5.087143 6.580754 15 O 4.962268 2.643313 2.643313 5.378779 7.006204 16 H 4.402276 3.374793 1.109670 2.986143 5.051094 17 H 4.477241 3.561687 1.109327 2.773978 4.919747 18 H 2.956312 1.109670 3.374794 5.270085 5.907007 19 H 2.836668 1.109327 3.561687 5.381419 5.897524 11 12 13 14 15 11 H 0.000000 12 H 2.486763 0.000000 13 S 5.973524 4.465882 0.000000 14 O 6.580754 5.087143 1.445914 0.000000 15 O 7.006204 5.378779 1.446582 2.490801 0.000000 16 H 5.907006 5.270084 2.430081 3.484930 2.710237 17 H 5.897524 5.381419 2.430054 2.733027 3.344701 18 H 5.051094 2.986143 2.430082 3.484930 2.710237 19 H 4.919746 2.773979 2.430054 2.733026 3.344701 16 17 18 19 16 H 0.000000 17 H 1.749828 0.000000 18 H 3.774635 4.373694 0.000000 19 H 4.373694 4.256650 1.749828 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5232061 0.6797624 0.6038070 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1786329376 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000140 0.000000 0.000417 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100972756112 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.52D-05 Max=3.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.83D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-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 -0.000044599 -0.000010216 0.000215921 2 6 -0.000044599 0.000010223 0.000215928 3 6 -0.000037564 -0.000020735 -0.000056836 4 6 -0.000023071 0.000009024 -0.000348979 5 6 -0.000023071 -0.000009041 -0.000348965 6 6 -0.000037562 0.000020730 -0.000056824 7 6 -0.000039288 -0.000025865 0.000436150 8 6 -0.000039288 0.000025883 0.000436151 9 1 -0.000002943 -0.000001845 -0.000005032 10 1 0.000008325 -0.000003333 -0.000049110 11 1 0.000008326 0.000003331 -0.000049105 12 1 -0.000002942 0.000001845 -0.000005024 13 16 0.000119391 0.000000004 0.000063433 14 8 0.000716047 -0.000000005 -0.000243482 15 8 -0.000522049 -0.000000013 -0.000431198 16 1 -0.000009152 0.000014733 0.000073023 17 1 -0.000008405 -0.000037896 0.000040468 18 1 -0.000009154 -0.000014719 0.000073022 19 1 -0.000008404 0.000037895 0.000040457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000716047 RMS 0.000178129 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 13 Maximum DWI gradient std dev = 0.024707573 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 18.55660 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.736797 -0.709907 -0.154134 2 6 0 -0.736811 0.709886 -0.154169 3 6 0 -1.941219 1.409358 -0.162208 4 6 0 -3.149936 0.697774 -0.164226 5 6 0 -3.149923 -0.697843 -0.164191 6 6 0 -1.941192 -1.409403 -0.162138 7 6 0 0.611089 -1.346046 -0.116292 8 6 0 0.611064 1.346052 -0.116359 9 1 0 -1.946869 2.497744 -0.161557 10 1 0 -4.093499 1.242365 -0.163599 11 1 0 -4.093475 -1.242451 -0.163537 12 1 0 -1.946821 -2.497789 -0.161433 13 16 0 1.743223 0.000021 0.158443 14 8 0 2.159482 0.000059 1.543193 15 8 0 2.755088 0.000005 -0.875380 16 1 0 0.829432 1.896650 -1.054783 17 1 0 0.677393 2.121851 0.673897 18 1 0 0.829468 -1.896686 -1.054689 19 1 0 0.677433 -2.121805 0.674002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419793 0.000000 3 C 2.437618 1.392812 0.000000 4 C 2.793726 2.413176 1.402624 0.000000 5 C 2.413176 2.793726 2.429252 1.395617 0.000000 6 C 1.392812 2.437618 2.818762 2.429252 1.402624 7 C 1.490940 2.458684 3.756147 4.280749 3.816762 8 C 2.458684 1.490940 2.553479 3.816762 4.280749 9 H 3.428316 2.158873 1.088400 2.165010 3.414545 10 H 3.883156 3.398673 2.158749 1.089445 2.157485 11 H 3.398673 3.883156 3.415304 2.157485 1.089445 12 H 2.158873 3.428316 3.907152 3.414545 2.165010 13 S 2.598500 2.598500 3.957798 4.953179 4.953179 14 O 3.431240 3.431240 4.659428 5.620677 5.620677 15 O 3.635579 3.635579 4.954815 5.988483 5.988483 16 H 3.171495 2.161627 2.951381 4.250384 4.833198 17 H 3.271762 2.163172 2.839691 4.168799 4.827153 18 H 2.161627 3.171495 4.404902 4.833198 4.250384 19 H 2.163172 3.271762 4.475008 4.827153 4.168799 6 7 8 9 10 6 C 0.000000 7 C 2.553479 0.000000 8 C 3.756147 2.692098 0.000000 9 H 3.907152 4.617350 2.805611 0.000000 10 H 3.415304 5.369847 4.705942 2.486765 0.000000 11 H 2.158749 4.705942 5.369847 4.312422 2.484816 12 H 1.088400 2.805611 4.617350 4.995533 4.312422 13 S 3.957798 1.780197 1.780197 4.467415 5.976157 14 O 4.659428 2.638828 2.638827 5.099679 6.599715 15 O 4.954815 2.642877 2.642877 5.371838 6.996658 16 H 4.404902 3.382827 1.109722 2.977752 5.045546 17 H 4.475008 3.557402 1.109400 2.779573 4.923038 18 H 2.951381 1.109722 3.382827 5.274158 5.906207 19 H 2.839691 1.109400 3.557402 5.378229 5.897542 11 12 13 14 15 11 H 0.000000 12 H 2.486765 0.000000 13 S 5.976157 4.467415 0.000000 14 O 6.599714 5.099678 1.445962 0.000000 15 O 6.996658 5.371838 1.446603 2.490832 0.000000 16 H 5.906207 5.274158 2.429842 3.480743 2.708801 17 H 5.897542 5.378229 2.429785 2.730250 3.349524 18 H 5.045546 2.977753 2.429842 3.480743 2.708800 19 H 4.923038 2.779573 2.429785 2.730250 3.349524 16 17 18 19 16 H 0.000000 17 H 1.749905 0.000000 18 H 3.793336 4.377188 0.000000 19 H 4.377189 4.243656 1.749905 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5237754 0.6792442 0.6033040 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1486158107 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000134 0.000000 0.000421 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101062375551 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.51D-05 Max=3.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.81D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-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 -0.000041371 -0.000010458 0.000199588 2 6 -0.000041372 0.000010471 0.000199577 3 6 -0.000032445 -0.000020403 -0.000052883 4 6 -0.000015944 0.000008962 -0.000322929 5 6 -0.000015944 -0.000008979 -0.000322945 6 6 -0.000032448 0.000020401 -0.000052890 7 6 -0.000035338 -0.000023488 0.000405463 8 6 -0.000035339 0.000023511 0.000405462 9 1 -0.000002529 -0.000001819 -0.000004671 10 1 0.000009013 -0.000003317 -0.000045359 11 1 0.000009012 0.000003314 -0.000045365 12 1 -0.000002529 0.000001818 -0.000004679 13 16 0.000108631 -0.000000001 0.000058896 14 8 0.000657318 0.000000006 -0.000238466 15 8 -0.000495601 -0.000000015 -0.000390167 16 1 -0.000008751 0.000012223 0.000069809 17 1 -0.000007806 -0.000036952 0.000035872 18 1 -0.000008749 -0.000012230 0.000069809 19 1 -0.000007807 0.000036956 0.000035879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000657318 RMS 0.000165197 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 15 Maximum DWI gradient std dev = 0.026806349 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 18.80083 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.737669 -0.709865 -0.148034 2 6 0 -0.737683 0.709844 -0.148069 3 6 0 -1.942090 1.409302 -0.163831 4 6 0 -3.150765 0.697786 -0.174077 5 6 0 -3.150751 -0.697855 -0.174042 6 6 0 -1.942063 -1.409347 -0.163761 7 6 0 0.609725 -1.346521 -0.103906 8 6 0 0.609699 1.346527 -0.103973 9 1 0 -1.947702 2.497691 -0.163272 10 1 0 -4.094308 1.242377 -0.180045 11 1 0 -4.094284 -1.242463 -0.179985 12 1 0 -1.947654 -2.497736 -0.163149 13 16 0 1.743955 0.000021 0.159005 14 8 0 2.174935 0.000059 1.539294 15 8 0 2.744815 0.000004 -0.885499 16 1 0 0.827794 1.905956 -1.037280 17 1 0 0.674836 2.115217 0.693394 18 1 0 0.827831 -1.905993 -1.037185 19 1 0 0.674876 -2.115169 0.693499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419709 0.000000 3 C 2.437570 1.392870 0.000000 4 C 2.793777 2.413252 1.402588 0.000000 5 C 2.413252 2.793777 2.429213 1.395641 0.000000 6 C 1.392870 2.437570 2.818649 2.429213 1.402588 7 C 1.490888 2.458881 3.756316 4.280817 3.816657 8 C 2.458881 1.490888 2.553263 3.816657 4.280817 9 H 3.428240 2.158883 1.088404 2.164979 3.414522 10 H 3.883207 3.398756 2.158742 1.089444 2.157506 11 H 3.398756 3.883207 3.415268 2.157506 1.089444 12 H 2.158883 3.428240 3.907042 3.414522 2.164979 13 S 2.599359 2.599359 3.959447 4.955411 4.955411 14 O 3.440107 3.440107 4.672954 5.637867 5.637867 15 O 3.629803 3.629803 4.947121 5.979204 5.979204 16 H 3.175525 2.161504 2.946496 4.246613 4.832581 17 H 3.268679 2.162947 2.842789 4.170951 4.827104 18 H 2.161504 3.175525 4.407537 4.832581 4.246614 19 H 2.162947 3.268679 4.472742 4.827104 4.170951 6 7 8 9 10 6 C 0.000000 7 C 2.553263 0.000000 8 C 3.756316 2.693048 0.000000 9 H 3.907042 4.617567 2.805173 0.000000 10 H 3.415268 5.369926 4.705774 2.486767 0.000000 11 H 2.158742 4.705774 5.369926 4.312407 2.484840 12 H 1.088404 2.805173 4.617567 4.995428 4.312407 13 S 3.959447 1.780105 1.780105 4.468842 5.978604 14 O 4.672954 2.638801 2.638801 5.112048 6.618375 15 O 4.947121 2.642466 2.642466 5.364678 6.986755 16 H 4.407537 3.390774 1.109769 2.969414 5.040067 17 H 4.472742 3.552964 1.109469 2.785295 4.926406 18 H 2.946496 1.109769 3.390774 5.278232 5.905452 19 H 2.842789 1.109469 3.552964 5.374984 5.897568 11 12 13 14 15 11 H 0.000000 12 H 2.486767 0.000000 13 S 5.978604 4.468842 0.000000 14 O 6.618375 5.112049 1.446009 0.000000 15 O 6.986755 5.364678 1.446620 2.490861 0.000000 16 H 5.905451 5.278232 2.429617 3.476488 2.707519 17 H 5.897568 5.374984 2.429535 2.727588 3.354377 18 H 5.040067 2.969414 2.429617 3.476488 2.707519 19 H 4.926406 2.785295 2.429535 2.727588 3.354377 16 17 18 19 16 H 0.000000 17 H 1.749977 0.000000 18 H 3.811949 4.380461 0.000000 19 H 4.380460 4.230386 1.749977 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5242999 0.6787626 0.6028365 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1207020963 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000128 0.000000 0.000425 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101145258301 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.49D-05 Max=3.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-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 -0.000038287 -0.000010689 0.000183591 2 6 -0.000038286 0.000010694 0.000183599 3 6 -0.000027741 -0.000020095 -0.000048960 4 6 -0.000009531 0.000008903 -0.000297369 5 6 -0.000009531 -0.000008917 -0.000297346 6 6 -0.000027738 0.000020092 -0.000048959 7 6 -0.000031504 -0.000021277 0.000375022 8 6 -0.000031503 0.000021292 0.000375022 9 1 -0.000002150 -0.000001793 -0.000004322 10 1 0.000009619 -0.000003301 -0.000041690 11 1 0.000009621 0.000003300 -0.000041683 12 1 -0.000002149 0.000001793 -0.000004315 13 16 0.000098753 0.000000008 0.000054426 14 8 0.000599929 -0.000000008 -0.000232493 15 8 -0.000468350 -0.000000013 -0.000350323 16 1 -0.000008365 0.000009770 0.000066559 17 1 -0.000007211 -0.000035953 0.000031347 18 1 -0.000008367 -0.000009757 0.000066560 19 1 -0.000007210 0.000035952 0.000031337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000599929 RMS 0.000152489 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 64 Maximum DWI gradient std dev = 0.029207615 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 19.04507 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.738520 -0.709826 -0.141948 2 6 0 -0.738533 0.709805 -0.141983 3 6 0 -1.942886 1.409249 -0.165459 4 6 0 -3.151461 0.697797 -0.183914 5 6 0 -3.151448 -0.697866 -0.183879 6 6 0 -1.942859 -1.409294 -0.165388 7 6 0 0.608371 -1.346963 -0.091491 8 6 0 0.608346 1.346970 -0.091557 9 1 0 -1.948461 2.497642 -0.164991 10 1 0 -4.094939 1.242387 -0.196461 11 1 0 -4.094915 -1.242475 -0.196399 12 1 0 -1.948413 -2.497688 -0.164866 13 16 0 1.744627 0.000021 0.159564 14 8 0 2.190289 0.000059 1.535233 15 8 0 2.734360 0.000004 -0.895509 16 1 0 0.826185 1.915215 -1.019635 17 1 0 0.672290 2.108445 0.712888 18 1 0 0.826221 -1.915249 -1.019540 19 1 0 0.672330 -2.108397 0.712992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419631 0.000000 3 C 2.437526 1.392924 0.000000 4 C 2.793824 2.413322 1.402555 0.000000 5 C 2.413322 2.793824 2.429176 1.395663 0.000000 6 C 1.392924 2.437526 2.818544 2.429176 1.402555 7 C 1.490840 2.459064 3.756473 4.280879 3.816557 8 C 2.459064 1.490840 2.553061 3.816557 4.280879 9 H 3.428169 2.158892 1.088407 2.164951 3.414500 10 H 3.883254 3.398834 2.158735 1.089443 2.157525 11 H 3.398834 3.883254 3.415235 2.157525 1.089443 12 H 2.158892 3.428169 3.906941 3.414500 2.164951 13 S 2.600156 2.600156 3.960974 4.957475 4.957475 14 O 3.448883 3.448883 4.686289 5.654786 5.654785 15 O 3.623894 3.623894 4.939188 5.969605 5.969605 16 H 3.179540 2.161395 2.941661 4.242901 4.832002 17 H 3.265545 2.162734 2.845964 4.173159 4.827064 18 H 2.161395 3.179540 4.410181 4.832002 4.242900 19 H 2.162734 3.265545 4.470444 4.827064 4.173159 6 7 8 9 10 6 C 0.000000 7 C 2.553061 0.000000 8 C 3.756473 2.693933 0.000000 9 H 3.906941 4.617768 2.804763 0.000000 10 H 3.415235 5.369998 4.705617 2.486770 0.000000 11 H 2.158735 4.705617 5.369998 4.312393 2.484862 12 H 1.088407 2.804763 4.617768 4.995330 4.312393 13 S 3.960974 1.780020 1.780020 4.470162 5.980866 14 O 4.686288 2.638780 2.638780 5.124250 6.636734 15 O 4.939188 2.642081 2.642081 5.357300 6.976497 16 H 4.410181 3.398632 1.109812 2.961131 5.034657 17 H 4.470443 3.548374 1.109534 2.791143 4.929852 18 H 2.941661 1.109812 3.398632 5.282303 5.904739 19 H 2.845964 1.109534 3.548374 5.371685 5.897603 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 S 5.980866 4.470162 0.000000 14 O 6.636733 5.124249 1.446056 0.000000 15 O 6.976497 5.357301 1.446634 2.490887 0.000000 16 H 5.904739 5.282304 2.429406 3.472168 2.706395 17 H 5.897602 5.371685 2.429306 2.725044 3.359256 18 H 5.034657 2.961131 2.429406 3.472168 2.706395 19 H 4.929852 2.791143 2.429306 2.725044 3.359255 16 17 18 19 16 H 0.000000 17 H 1.750044 0.000000 18 H 3.830464 4.383505 0.000000 19 H 4.383505 4.216843 1.750044 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5247808 0.6783175 0.6024045 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0948899591 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000121 0.000000 0.000428 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101221503443 A.U. after 12 cycles NFock= 11 Conv=0.80D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.48D-05 Max=3.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-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 -0.000035373 -0.000010951 0.000167927 2 6 -0.000035374 0.000010961 0.000167920 3 6 -0.000023375 -0.000019808 -0.000045026 4 6 -0.000003841 0.000008793 -0.000272199 5 6 -0.000003841 -0.000008807 -0.000272220 6 6 -0.000023378 0.000019806 -0.000045025 7 6 -0.000027755 -0.000019196 0.000344819 8 6 -0.000027756 0.000019215 0.000344818 9 1 -0.000001805 -0.000001771 -0.000003962 10 1 0.000010155 -0.000003287 -0.000038079 11 1 0.000010153 0.000003285 -0.000038085 12 1 -0.000001805 0.000001771 -0.000003968 13 16 0.000089713 -0.000000005 0.000050017 14 8 0.000543834 0.000000008 -0.000225594 15 8 -0.000440308 -0.000000011 -0.000311616 16 1 -0.000007999 0.000007340 0.000063277 17 1 -0.000006623 -0.000034889 0.000026858 18 1 -0.000007997 -0.000007346 0.000063276 19 1 -0.000006625 0.000034892 0.000026864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543834 RMS 0.000139993 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 15 Maximum DWI gradient std dev = 0.031987255 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 19.28930 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739348 -0.709790 -0.135874 2 6 0 -0.739362 0.709769 -0.135909 3 6 0 -1.943604 1.409201 -0.167090 4 6 0 -3.152026 0.697807 -0.193736 5 6 0 -3.152013 -0.697877 -0.193702 6 6 0 -1.943578 -1.409246 -0.167020 7 6 0 0.607029 -1.347372 -0.079047 8 6 0 0.607004 1.347380 -0.079114 9 1 0 -1.949145 2.497597 -0.166711 10 1 0 -4.095393 1.242397 -0.212846 11 1 0 -4.095369 -1.242486 -0.212785 12 1 0 -1.949098 -2.497643 -0.166587 13 16 0 1.745242 0.000021 0.160119 14 8 0 2.205541 0.000059 1.531008 15 8 0 2.723725 0.000003 -0.905408 16 1 0 0.824602 1.924418 -1.001853 17 1 0 0.669758 2.101539 0.732370 18 1 0 0.824639 -1.924452 -1.001757 19 1 0 0.669798 -2.101490 0.732474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419560 0.000000 3 C 2.437484 1.392974 0.000000 4 C 2.793867 2.413387 1.402524 0.000000 5 C 2.413387 2.793867 2.429143 1.395684 0.000000 6 C 1.392974 2.437484 2.818447 2.429143 1.402524 7 C 1.490796 2.459234 3.756618 4.280936 3.816463 8 C 2.459234 1.490796 2.552874 3.816463 4.280936 9 H 3.428104 2.158901 1.088411 2.164924 3.414480 10 H 3.883297 3.398905 2.158729 1.089442 2.157544 11 H 3.398905 3.883297 3.415204 2.157544 1.089442 12 H 2.158901 3.428104 3.906847 3.414480 2.164924 13 S 2.600890 2.600890 3.962378 4.959370 4.959370 14 O 3.457565 3.457565 4.699428 5.671430 5.671430 15 O 3.617854 3.617854 4.931016 5.959686 5.959686 16 H 3.183538 2.161299 2.936877 4.239245 4.831460 17 H 3.262361 2.162533 2.849214 4.175424 4.827035 18 H 2.161299 3.183538 4.412832 4.831460 4.239245 19 H 2.162533 3.262361 4.468113 4.827035 4.175424 6 7 8 9 10 6 C 0.000000 7 C 2.552874 0.000000 8 C 3.756618 2.694752 0.000000 9 H 3.906847 4.617954 2.804384 0.000000 10 H 3.415204 5.370063 4.705469 2.486772 0.000000 11 H 2.158729 4.705469 5.370063 4.312380 2.484883 12 H 1.088411 2.804384 4.617954 4.995240 4.312380 13 S 3.962378 1.779942 1.779942 4.471376 5.982943 14 O 4.699428 2.638766 2.638766 5.136279 6.654788 15 O 4.931016 2.641722 2.641722 5.349707 6.965885 16 H 4.412832 3.406394 1.109851 2.952909 5.029318 17 H 4.468113 3.543631 1.109595 2.797116 4.933378 18 H 2.936877 1.109851 3.406394 5.286370 5.904069 19 H 2.849214 1.109595 3.543631 5.368333 5.897648 11 12 13 14 15 11 H 0.000000 12 H 2.486772 0.000000 13 S 5.982943 4.471376 0.000000 14 O 6.654788 5.136279 1.446103 0.000000 15 O 6.965885 5.349707 1.446643 2.490911 0.000000 16 H 5.904069 5.286369 2.429210 3.467785 2.705428 17 H 5.897648 5.368333 2.429098 2.722622 3.364157 18 H 5.029318 2.952909 2.429210 3.467785 2.705428 19 H 4.933378 2.797117 2.429098 2.722622 3.364157 16 17 18 19 16 H 0.000000 17 H 1.750108 0.000000 18 H 3.848871 4.386319 0.000000 19 H 4.386318 4.203029 1.750108 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5252190 0.6779088 0.6020077 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0711763883 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000115 0.000000 0.000431 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101291203203 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.47D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.06D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.98D-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 -0.000032588 -0.000011177 0.000152558 2 6 -0.000032588 0.000011182 0.000152565 3 6 -0.000019440 -0.000019546 -0.000041116 4 6 0.000001188 0.000008713 -0.000247479 5 6 0.000001188 -0.000008726 -0.000247457 6 6 -0.000019438 0.000019543 -0.000041116 7 6 -0.000024104 -0.000017273 0.000314829 8 6 -0.000024104 0.000017286 0.000314830 9 1 -0.000001491 -0.000001750 -0.000003612 10 1 0.000010614 -0.000003273 -0.000034537 11 1 0.000010616 0.000003272 -0.000034530 12 1 -0.000001490 0.000001750 -0.000003608 13 16 0.000081552 0.000000012 0.000045750 14 8 0.000488961 -0.000000010 -0.000217861 15 8 -0.000411501 -0.000000013 -0.000274005 16 1 -0.000007646 0.000004968 0.000059959 17 1 -0.000006042 -0.000033772 0.000022439 18 1 -0.000007647 -0.000004957 0.000059959 19 1 -0.000006042 0.000033771 0.000022431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488961 RMS 0.000127702 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 15 Maximum DWI gradient std dev = 0.035249923 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 19.53353 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740154 -0.709757 -0.129810 2 6 0 -0.740168 0.709737 -0.129846 3 6 0 -1.944247 1.409156 -0.168724 4 6 0 -3.152459 0.697816 -0.203545 5 6 0 -3.152446 -0.697886 -0.203510 6 6 0 -1.944220 -1.409202 -0.168654 7 6 0 0.605699 -1.347747 -0.066578 8 6 0 0.605674 1.347755 -0.066644 9 1 0 -1.949755 2.497556 -0.168433 10 1 0 -4.095670 1.242406 -0.229202 11 1 0 -4.095646 -1.242495 -0.229140 12 1 0 -1.949707 -2.497601 -0.168309 13 16 0 1.745797 0.000021 0.160670 14 8 0 2.220688 0.000059 1.526622 15 8 0 2.712912 0.000003 -0.915194 16 1 0 0.823046 1.933563 -0.983936 17 1 0 0.667240 2.094499 0.751836 18 1 0 0.823083 -1.933596 -0.983840 19 1 0 0.667280 -2.094449 0.751940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419494 0.000000 3 C 2.437447 1.393020 0.000000 4 C 2.793907 2.413446 1.402496 0.000000 5 C 2.413446 2.793907 2.429112 1.395703 0.000000 6 C 1.393020 2.437447 2.818358 2.429112 1.402496 7 C 1.490755 2.459390 3.756750 4.280986 3.816376 8 C 2.459390 1.490755 2.552701 3.816376 4.280986 9 H 3.428043 2.158909 1.088414 2.164900 3.414462 10 H 3.883337 3.398971 2.158723 1.089441 2.157560 11 H 3.398971 3.883337 3.415176 2.157560 1.089441 12 H 2.158909 3.428043 3.906762 3.414462 2.164900 13 S 2.601561 2.601561 3.963658 4.961097 4.961097 14 O 3.466150 3.466150 4.712371 5.687799 5.687799 15 O 3.611683 3.611683 4.922607 5.949451 5.949451 16 H 3.187518 2.161217 2.932146 4.235649 4.830955 17 H 3.259127 2.162343 2.852541 4.177748 4.827018 18 H 2.161217 3.187518 4.415487 4.830955 4.235649 19 H 2.162343 3.259127 4.465752 4.827018 4.177748 6 7 8 9 10 6 C 0.000000 7 C 2.552701 0.000000 8 C 3.756750 2.695502 0.000000 9 H 3.906762 4.618124 2.804036 0.000000 10 H 3.415176 5.370122 4.705333 2.486774 0.000000 11 H 2.158723 4.705333 5.370122 4.312368 2.484901 12 H 1.088414 2.804036 4.618124 4.995157 4.312368 13 S 3.963658 1.779871 1.779871 4.472482 5.984836 14 O 4.712370 2.638760 2.638760 5.148136 6.672535 15 O 4.922607 2.641387 2.641387 5.341899 6.954922 16 H 4.415487 3.414056 1.109886 2.944751 5.024051 17 H 4.465752 3.538734 1.109652 2.803215 4.936984 18 H 2.932147 1.109886 3.414056 5.290428 5.903440 19 H 2.852541 1.109652 3.538734 5.364929 5.897706 11 12 13 14 15 11 H 0.000000 12 H 2.486774 0.000000 13 S 5.984836 4.472482 0.000000 14 O 6.672535 5.148135 1.446149 0.000000 15 O 6.954922 5.341899 1.446649 2.490933 0.000000 16 H 5.903440 5.290428 2.429028 3.463343 2.704621 17 H 5.897705 5.364929 2.428909 2.720326 3.369076 18 H 5.024051 2.944751 2.429028 3.463343 2.704620 19 H 4.936984 2.803215 2.428909 2.720326 3.369076 16 17 18 19 16 H 0.000000 17 H 1.750166 0.000000 18 H 3.867159 4.388896 0.000000 19 H 4.388896 4.188947 1.750166 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5256154 0.6775365 0.6016462 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0495637703 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000109 0.000000 0.000435 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101354442832 A.U. after 12 cycles NFock= 11 Conv=0.68D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.46D-05 Max=3.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.76D-06 Max=8.08D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-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 -0.000029943 -0.000011388 0.000137475 2 6 -0.000029944 0.000011396 0.000137468 3 6 -0.000015878 -0.000019304 -0.000037205 4 6 0.000005554 0.000008632 -0.000223086 5 6 0.000005554 -0.000008642 -0.000223105 6 6 -0.000015881 0.000019302 -0.000037208 7 6 -0.000020548 -0.000015507 0.000285043 8 6 -0.000020548 0.000015523 0.000285041 9 1 -0.000001209 -0.000001731 -0.000003263 10 1 0.000011006 -0.000003261 -0.000031045 11 1 0.000011005 0.000003259 -0.000031051 12 1 -0.000001210 0.000001731 -0.000003268 13 16 0.000074122 -0.000000010 0.000041562 14 8 0.000435320 0.000000010 -0.000209150 15 8 -0.000381844 -0.000000006 -0.000237544 16 1 -0.000007309 0.000002625 0.000056604 17 1 -0.000005469 -0.000032591 0.000018062 18 1 -0.000007307 -0.000002631 0.000056604 19 1 -0.000005470 0.000032594 0.000018067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000435320 RMS 0.000115602 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 17 Maximum DWI gradient std dev = 0.039113962 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 19.77777 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740938 -0.709727 -0.123757 2 6 0 -0.740952 0.709707 -0.123792 3 6 0 -1.944812 1.409116 -0.170360 4 6 0 -3.152761 0.697825 -0.213339 5 6 0 -3.152748 -0.697895 -0.213305 6 6 0 -1.944785 -1.409162 -0.170291 7 6 0 0.604381 -1.348087 -0.054084 8 6 0 0.604355 1.348096 -0.054151 9 1 0 -1.950290 2.497518 -0.170156 10 1 0 -4.095771 1.242414 -0.245529 11 1 0 -4.095747 -1.242504 -0.245468 12 1 0 -1.950242 -2.497564 -0.170033 13 16 0 1.746294 0.000021 0.161217 14 8 0 2.235729 0.000059 1.522073 15 8 0 2.701922 0.000003 -0.924865 16 1 0 0.821515 1.942644 -0.965890 17 1 0 0.664739 2.087327 0.771279 18 1 0 0.821552 -1.942677 -0.965793 19 1 0 0.664779 -2.087276 0.771383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419434 0.000000 3 C 2.437413 1.393062 0.000000 4 C 2.793943 2.413500 1.402470 0.000000 5 C 2.413500 2.793943 2.429084 1.395720 0.000000 6 C 1.393062 2.437413 2.818278 2.429084 1.402470 7 C 1.490718 2.459531 3.756870 4.281032 3.816296 8 C 2.459531 1.490718 2.552545 3.816296 4.281032 9 H 3.427989 2.158916 1.088416 2.164878 3.414445 10 H 3.883373 3.399030 2.158718 1.089441 2.157575 11 H 3.399030 3.883373 3.415150 2.157575 1.089441 12 H 2.158916 3.427989 3.906684 3.414445 2.164878 13 S 2.602167 2.602167 3.964815 4.962657 4.962657 14 O 3.474636 3.474636 4.725113 5.703889 5.703889 15 O 3.605381 3.605381 4.913961 5.938900 5.938900 16 H 3.191476 2.161149 2.927471 4.232113 4.830486 17 H 3.255845 2.162165 2.855943 4.180131 4.827015 18 H 2.161149 3.191476 4.418145 4.830486 4.232113 19 H 2.162165 3.255845 4.463362 4.827015 4.180131 6 7 8 9 10 6 C 0.000000 7 C 2.552545 0.000000 8 C 3.756870 2.696182 0.000000 9 H 3.906684 4.618278 2.803719 0.000000 10 H 3.415150 5.370174 4.705208 2.486776 0.000000 11 H 2.158718 4.705208 5.370174 4.312358 2.484918 12 H 1.088416 2.803719 4.618278 4.995082 4.312358 13 S 3.964815 1.779807 1.779807 4.473481 5.986543 14 O 4.725113 2.638762 2.638762 5.159815 6.689974 15 O 4.913961 2.641076 2.641076 5.333877 6.943609 16 H 4.418144 3.421615 1.109916 2.936662 5.018859 17 H 4.463362 3.533686 1.109705 2.809437 4.940671 18 H 2.927471 1.109916 3.421615 5.294476 5.902851 19 H 2.855943 1.109705 3.533686 5.361475 5.897777 11 12 13 14 15 11 H 0.000000 12 H 2.486776 0.000000 13 S 5.986543 4.473481 0.000000 14 O 6.689974 5.159816 1.446194 0.000000 15 O 6.943609 5.333877 1.446651 2.490953 0.000000 16 H 5.902851 5.294476 2.428862 3.458843 2.703972 17 H 5.897777 5.361476 2.428741 2.718159 3.374010 18 H 5.018859 2.936661 2.428862 3.458843 2.703972 19 H 4.940671 2.809437 2.428741 2.718159 3.374010 16 17 18 19 16 H 0.000000 17 H 1.750219 0.000000 18 H 3.885321 4.391234 0.000000 19 H 4.391234 4.174603 1.750219 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5259709 0.6772005 0.6013200 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0300488878 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000102 0.000000 0.000437 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101411300374 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.43D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.44D-05 Max=3.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.77D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-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 -0.000027433 -0.000011592 0.000122615 2 6 -0.000027432 0.000011596 0.000122617 3 6 -0.000012703 -0.000019089 -0.000033308 4 6 0.000009277 0.000008554 -0.000199083 5 6 0.000009277 -0.000008565 -0.000199064 6 6 -0.000012700 0.000019087 -0.000033308 7 6 -0.000017085 -0.000013902 0.000255445 8 6 -0.000017085 0.000013912 0.000255442 9 1 -0.000000961 -0.000001714 -0.000002916 10 1 0.000011326 -0.000003249 -0.000027617 11 1 0.000011328 0.000003248 -0.000027612 12 1 -0.000000960 0.000001714 -0.000002912 13 16 0.000067470 0.000000012 0.000037447 14 8 0.000382848 -0.000000011 -0.000199522 15 8 -0.000351394 -0.000000012 -0.000202145 16 1 -0.000006981 0.000000344 0.000053212 17 1 -0.000004904 -0.000031355 0.000013752 18 1 -0.000006984 -0.000000333 0.000053212 19 1 -0.000004903 0.000031355 0.000013743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000382848 RMS 0.000103688 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 21 Maximum DWI gradient std dev = 0.043792212 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 20.02200 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.741699 -0.709700 -0.117712 2 6 0 -0.741713 0.709680 -0.117747 3 6 0 -1.945301 1.409080 -0.171998 4 6 0 -3.152931 0.697832 -0.223121 5 6 0 -3.152918 -0.697903 -0.223086 6 6 0 -1.945274 -1.409126 -0.171927 7 6 0 0.603075 -1.348392 -0.041570 8 6 0 0.603049 1.348401 -0.041637 9 1 0 -1.950750 2.497485 -0.171880 10 1 0 -4.095695 1.242421 -0.261830 11 1 0 -4.095672 -1.242512 -0.261768 12 1 0 -1.950703 -2.497531 -0.171755 13 16 0 1.746732 0.000021 0.161760 14 8 0 2.250659 0.000059 1.517363 15 8 0 2.690757 0.000003 -0.934421 16 1 0 0.820009 1.951657 -0.947716 17 1 0 0.662256 2.080025 0.790694 18 1 0 0.820046 -1.951688 -0.947620 19 1 0 0.662296 -2.079973 0.790797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419380 0.000000 3 C 2.437382 1.393100 0.000000 4 C 2.793975 2.413549 1.402447 0.000000 5 C 2.413549 2.793975 2.429059 1.395736 0.000000 6 C 1.393100 2.437382 2.818206 2.429059 1.402447 7 C 1.490685 2.459658 3.756978 4.281072 3.816224 8 C 2.459658 1.490685 2.552404 3.816224 4.281072 9 H 3.427940 2.158923 1.088418 2.164859 3.414430 10 H 3.883405 3.399084 2.158713 1.089440 2.157589 11 H 3.399084 3.883405 3.415127 2.157589 1.089440 12 H 2.158923 3.427940 3.906614 3.414430 2.164859 13 S 2.602710 2.602710 3.965848 4.964048 4.964048 14 O 3.483022 3.483022 4.737653 5.719699 5.719699 15 O 3.598951 3.598951 4.905081 5.928035 5.928035 16 H 3.195413 2.161095 2.922853 4.228637 4.830052 17 H 3.252516 2.161999 2.859422 4.182574 4.827026 18 H 2.161095 3.195412 4.420803 4.830052 4.228636 19 H 2.161999 3.252516 4.460944 4.827027 4.182574 6 7 8 9 10 6 C 0.000000 7 C 2.552404 0.000000 8 C 3.756978 2.696793 0.000000 9 H 3.906614 4.618416 2.803435 0.000000 10 H 3.415127 5.370221 4.705095 2.486778 0.000000 11 H 2.158713 4.705095 5.370221 4.312348 2.484933 12 H 1.088418 2.803435 4.618416 4.995015 4.312348 13 S 3.965848 1.779750 1.779750 4.474374 5.988067 14 O 4.737653 2.638773 2.638773 5.171317 6.707101 15 O 4.905081 2.640789 2.640789 5.325643 6.931949 16 H 4.420803 3.429064 1.109941 2.928644 5.013742 17 H 4.460944 3.528485 1.109753 2.815781 4.944440 18 H 2.922853 1.109941 3.429064 5.298512 5.902301 19 H 2.859422 1.109753 3.528485 5.357973 5.897864 11 12 13 14 15 11 H 0.000000 12 H 2.486778 0.000000 13 S 5.988067 4.474373 0.000000 14 O 6.707101 5.171317 1.446238 0.000000 15 O 6.931949 5.325643 1.446649 2.490970 0.000000 16 H 5.902301 5.298512 2.428711 3.454289 2.703485 17 H 5.897864 5.357973 2.428593 2.716124 3.378954 18 H 5.013742 2.928644 2.428711 3.454289 2.703485 19 H 4.944440 2.815781 2.428593 2.716124 3.378954 16 17 18 19 16 H 0.000000 17 H 1.750267 0.000000 18 H 3.903345 4.393329 0.000000 19 H 4.393329 4.159998 1.750267 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5262862 0.6769008 0.6010290 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0126303686 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000096 0.000000 0.000440 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101461846635 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.43D-05 Max=3.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.79D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.97D-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 -0.000025053 -0.000011768 0.000107990 2 6 -0.000025055 0.000011774 0.000107988 3 6 -0.000009904 -0.000018893 -0.000029428 4 6 0.000012373 0.000008486 -0.000175358 5 6 0.000012373 -0.000008493 -0.000175373 6 6 -0.000009907 0.000018891 -0.000029431 7 6 -0.000013705 -0.000012446 0.000226011 8 6 -0.000013706 0.000012459 0.000226014 9 1 -0.000000740 -0.000001698 -0.000002567 10 1 0.000011582 -0.000003240 -0.000024227 11 1 0.000011580 0.000003239 -0.000024231 12 1 -0.000000742 0.000001698 -0.000002570 13 16 0.000061584 -0.000000008 0.000033414 14 8 0.000331499 0.000000007 -0.000188996 15 8 -0.000320149 -0.000000004 -0.000167770 16 1 -0.000006670 -0.000001908 0.000049782 17 1 -0.000004346 -0.000030057 0.000009483 18 1 -0.000006668 0.000001902 0.000049782 19 1 -0.000004349 0.000030058 0.000009488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331499 RMS 0.000091960 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 23 Maximum DWI gradient std dev = 0.049573346 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 20.26624 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.742438 -0.709676 -0.111675 2 6 0 -0.742452 0.709657 -0.111710 3 6 0 -1.945712 1.409048 -0.173634 4 6 0 -3.152970 0.697839 -0.232888 5 6 0 -3.152956 -0.697911 -0.232853 6 6 0 -1.945686 -1.409094 -0.173565 7 6 0 0.601782 -1.348661 -0.029036 8 6 0 0.601756 1.348671 -0.029103 9 1 0 -1.951136 2.497455 -0.173601 10 1 0 -4.095444 1.242427 -0.278105 11 1 0 -4.095420 -1.242519 -0.278044 12 1 0 -1.951088 -2.497501 -0.173478 13 16 0 1.747112 0.000021 0.162298 14 8 0 2.265477 0.000059 1.512492 15 8 0 2.679418 0.000002 -0.943859 16 1 0 0.818526 1.960596 -0.929423 17 1 0 0.659793 2.072596 0.810073 18 1 0 0.818563 -1.960627 -0.929325 19 1 0 0.659832 -2.072543 0.810176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419333 0.000000 3 C 2.437356 1.393133 0.000000 4 C 2.794004 2.413591 1.402426 0.000000 5 C 2.413591 2.794003 2.429037 1.395750 0.000000 6 C 1.393133 2.437356 2.818142 2.429037 1.402426 7 C 1.490656 2.459770 3.757072 4.281107 3.816160 8 C 2.459770 1.490656 2.552279 3.816160 4.281107 9 H 3.427897 2.158928 1.088421 2.164842 3.414417 10 H 3.883434 3.399131 2.158709 1.089440 2.157601 11 H 3.399131 3.883434 3.415107 2.157601 1.089440 12 H 2.158928 3.427897 3.906553 3.414417 2.164842 13 S 2.603188 2.603188 3.966757 4.965272 4.965272 14 O 3.491303 3.491303 4.749989 5.735226 5.735226 15 O 3.592391 3.592391 4.895967 5.916858 5.916858 16 H 3.199324 2.161054 2.918293 4.225221 4.829652 17 H 3.249139 2.161845 2.862976 4.185078 4.827055 18 H 2.161054 3.199324 4.423460 4.829652 4.225221 19 H 2.161845 3.249139 4.458500 4.827054 4.185078 6 7 8 9 10 6 C 0.000000 7 C 2.552279 0.000000 8 C 3.757072 2.697332 0.000000 9 H 3.906553 4.618538 2.803184 0.000000 10 H 3.415107 5.370261 4.704995 2.486780 0.000000 11 H 2.158709 4.704995 5.370261 4.312340 2.484947 12 H 1.088421 2.803184 4.618538 4.994956 4.312340 13 S 3.966757 1.779700 1.779700 4.475158 5.989407 14 O 4.749989 2.638795 2.638795 5.182637 6.723916 15 O 4.895967 2.640524 2.640524 5.317199 6.919943 16 H 4.423460 3.436401 1.109962 2.920704 5.008701 17 H 4.458500 3.523133 1.109798 2.822245 4.948291 18 H 2.918293 1.109962 3.436401 5.302532 5.901789 19 H 2.862976 1.109798 3.523133 5.354423 5.897969 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 S 5.989407 4.475159 0.000000 14 O 6.723916 5.182637 1.446280 0.000000 15 O 6.919943 5.317199 1.446644 2.490985 0.000000 16 H 5.901789 5.302532 2.428576 3.449684 2.703157 17 H 5.897969 5.354424 2.428465 2.714226 3.383904 18 H 5.008701 2.920703 2.428576 3.449684 2.703157 19 H 4.948291 2.822245 2.428465 2.714226 3.383905 16 17 18 19 16 H 0.000000 17 H 1.750310 0.000000 18 H 3.921223 4.395179 0.000000 19 H 4.395178 4.145138 1.750310 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5265621 0.6766372 0.6007731 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9973097897 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000090 0.000000 0.000443 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101506145077 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.42D-05 Max=3.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.79D-06 Max=8.11D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-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 -0.000022817 -0.000011946 0.000093565 2 6 -0.000022815 0.000011949 0.000093562 3 6 -0.000007466 -0.000018719 -0.000025571 4 6 0.000014843 0.000008408 -0.000151954 5 6 0.000014843 -0.000008416 -0.000151938 6 6 -0.000007464 0.000018718 -0.000025565 7 6 -0.000010422 -0.000011174 0.000196726 8 6 -0.000010421 0.000011182 0.000196725 9 1 -0.000000551 -0.000001685 -0.000002236 10 1 0.000011771 -0.000003231 -0.000020883 11 1 0.000011772 0.000003231 -0.000020881 12 1 -0.000000550 0.000001685 -0.000002234 13 16 0.000056386 0.000000012 0.000029366 14 8 0.000281280 -0.000000013 -0.000177437 15 8 -0.000288060 -0.000000009 -0.000134431 16 1 -0.000006360 -0.000004096 0.000046313 17 1 -0.000003803 -0.000028704 0.000005285 18 1 -0.000006362 0.000004105 0.000046312 19 1 -0.000003802 0.000028703 0.000005277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000288060 RMS 0.000080415 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 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 21 Maximum DWI gradient std dev = 0.056903178 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 20.51047 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.743154 -0.709656 -0.105643 2 6 0 -0.743167 0.709636 -0.105679 3 6 0 -1.946047 1.409021 -0.175271 4 6 0 -3.152877 0.697845 -0.242642 5 6 0 -3.152864 -0.697917 -0.242607 6 6 0 -1.946020 -1.409066 -0.175201 7 6 0 0.600501 -1.348894 -0.016486 8 6 0 0.600475 1.348904 -0.016552 9 1 0 -1.951446 2.497430 -0.175322 10 1 0 -4.095017 1.242433 -0.294356 11 1 0 -4.094994 -1.242525 -0.294294 12 1 0 -1.951399 -2.497475 -0.175197 13 16 0 1.747433 0.000021 0.162832 14 8 0 2.280181 0.000059 1.507460 15 8 0 2.667909 0.000002 -0.953178 16 1 0 0.817066 1.969458 -0.911010 17 1 0 0.657351 2.065040 0.829412 18 1 0 0.817103 -1.969487 -0.910913 19 1 0 0.657390 -2.064987 0.829514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419292 0.000000 3 C 2.437332 1.393162 0.000000 4 C 2.794028 2.413628 1.402409 0.000000 5 C 2.413628 2.794028 2.429018 1.395762 0.000000 6 C 1.393162 2.437332 2.818087 2.429018 1.402409 7 C 1.490631 2.459867 3.757154 4.281137 3.816104 8 C 2.459867 1.490631 2.552172 3.816104 4.281137 9 H 3.427860 2.158933 1.088422 2.164827 3.414406 10 H 3.883459 3.399172 2.158705 1.089439 2.157611 11 H 3.399172 3.883459 3.415089 2.157611 1.089439 12 H 2.158933 3.427860 3.906500 3.414406 2.164827 13 S 2.603602 2.603602 3.967542 4.966328 4.966328 14 O 3.499479 3.499479 4.762117 5.750469 5.750469 15 O 3.585705 3.585705 4.886621 5.905370 5.905371 16 H 3.203210 2.161027 2.913794 4.221868 4.829285 17 H 3.245717 2.161704 2.866606 4.187644 4.827100 18 H 2.161027 3.203209 4.426114 4.829285 4.221868 19 H 2.161704 3.245717 4.456030 4.827100 4.187644 6 7 8 9 10 6 C 0.000000 7 C 2.552172 0.000000 8 C 3.757154 2.697798 0.000000 9 H 3.906500 4.618643 2.802966 0.000000 10 H 3.415089 5.370296 4.704908 2.486782 0.000000 11 H 2.158705 4.704908 5.370296 4.312333 2.484958 12 H 1.088422 2.802966 4.618643 4.994905 4.312333 13 S 3.967542 1.779657 1.779657 4.475836 5.990562 14 O 4.762117 2.638828 2.638828 5.193774 6.740415 15 O 4.886621 2.640282 2.640282 5.308545 6.907594 16 H 4.426114 3.443622 1.109979 2.912843 5.003738 17 H 4.456030 3.517630 1.109838 2.828829 4.952226 18 H 2.913794 1.109979 3.443622 5.306535 5.901314 19 H 2.866605 1.109838 3.517630 5.350829 5.898092 11 12 13 14 15 11 H 0.000000 12 H 2.486782 0.000000 13 S 5.990562 4.475836 0.000000 14 O 6.740415 5.193774 1.446322 0.000000 15 O 6.907594 5.308545 1.446635 2.490999 0.000000 16 H 5.901314 5.306535 2.428457 3.445031 2.702990 17 H 5.898091 5.350828 2.428357 2.712467 3.388858 18 H 5.003738 2.912843 2.428457 3.445031 2.702990 19 H 4.952226 2.828828 2.428357 2.712467 3.388858 16 17 18 19 16 H 0.000000 17 H 1.750347 0.000000 18 H 3.938946 4.396779 0.000000 19 H 4.396779 4.130027 1.750347 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5267991 0.6764098 0.6005523 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9840808937 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000083 0.000000 0.000445 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101544251624 A.U. after 12 cycles NFock= 11 Conv=0.94D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.72D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.52D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.41D-05 Max=3.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.12D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.34D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-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 -0.000020691 -0.000012079 0.000079300 2 6 -0.000020692 0.000012085 0.000079299 3 6 -0.000005415 -0.000018571 -0.000021722 4 6 0.000016717 0.000008362 -0.000128776 5 6 0.000016718 -0.000008367 -0.000128790 6 6 -0.000005418 0.000018569 -0.000021732 7 6 -0.000007206 -0.000010046 0.000167575 8 6 -0.000007208 0.000010055 0.000167576 9 1 -0.000000389 -0.000001673 -0.000001896 10 1 0.000011897 -0.000003223 -0.000017575 11 1 0.000011895 0.000003222 -0.000017577 12 1 -0.000000391 0.000001673 -0.000001898 13 16 0.000051968 -0.000000011 0.000025482 14 8 0.000232054 0.000000009 -0.000165080 15 8 -0.000255180 -0.000000001 -0.000102041 16 1 -0.000006066 -0.000006250 0.000042802 17 1 -0.000003264 -0.000027291 0.000001123 18 1 -0.000006066 0.000006244 0.000042802 19 1 -0.000003265 0.000027293 0.000001129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255180 RMS 0.000069079 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 38 Maximum DWI gradient std dev = 0.066557378 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 20.75471 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001434 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 -0.697451 -0.732746 -0.667185 2 6 0 -0.697474 0.732738 -0.667212 3 6 0 -1.846489 1.414233 -0.077497 4 6 0 -2.896055 0.725148 0.426663 5 6 0 -2.896030 -0.725212 0.426681 6 6 0 -1.846434 -1.414270 -0.077458 7 6 0 0.429121 -1.422073 -1.023669 8 6 0 0.429036 1.422113 -1.023733 9 1 0 -1.828505 2.504114 -0.077825 10 1 0 -3.763667 1.231377 0.848724 11 1 0 -3.763625 -1.231462 0.848749 12 1 0 -1.828410 -2.504151 -0.077758 13 16 0 1.775637 -0.000027 0.359411 14 8 0 1.377667 0.000151 1.724411 15 8 0 3.084058 -0.000042 -0.202776 16 1 0 1.142147 1.089472 -1.772435 17 1 0 0.543273 2.476195 -0.798748 18 1 0 1.142135 -1.089435 -1.772475 19 1 0 0.543402 -2.476150 -0.798670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465483 0.000000 3 C 2.505502 1.460286 0.000000 4 C 2.855840 2.455683 1.352998 0.000000 5 C 2.455677 2.855848 2.435766 1.450361 0.000000 6 C 1.460279 2.505506 2.828503 2.435765 1.353000 7 C 1.367997 2.457536 3.757429 4.215544 3.694016 8 C 2.457542 1.367980 2.464435 3.694000 4.215539 9 H 3.479064 2.182746 1.090029 2.135156 3.438413 10 H 3.944292 3.456623 2.137029 1.089566 2.181549 11 H 3.456617 3.944300 3.396033 2.181550 1.089565 12 H 2.182743 3.479068 3.918425 3.438412 2.135157 13 S 2.776137 2.776180 3.912904 4.728119 4.728096 14 O 3.250074 3.250039 3.954956 4.524873 4.524902 15 O 3.879735 3.879775 5.130903 6.056719 6.056694 16 H 2.815346 2.175542 3.451120 4.612574 4.943284 17 H 3.442965 2.143922 2.712735 4.049293 4.855872 18 H 2.175539 2.815330 4.251256 4.943268 4.612561 19 H 2.143936 3.442966 4.622418 4.855884 4.049315 6 7 8 9 10 6 C 0.000000 7 C 2.464452 0.000000 8 C 3.757428 2.844185 0.000000 9 H 3.918425 4.626708 2.676183 0.000000 10 H 3.396034 5.303406 4.595784 2.494635 0.000000 11 H 2.137031 4.595802 5.303400 4.307872 2.462839 12 H 1.090030 2.676207 4.626713 5.008264 4.307872 13 S 3.912842 2.397546 2.397687 4.410412 5.695583 14 O 3.955015 3.236418 3.236383 4.449429 5.358737 15 O 5.130838 3.121655 3.121801 5.515404 7.036575 16 H 4.251268 2.716047 1.086154 3.701038 5.563957 17 H 4.622410 3.906419 1.083863 2.479081 4.776345 18 H 3.451107 1.086162 2.716063 4.960860 6.026919 19 H 2.712757 1.083865 3.906428 5.563145 5.916967 11 12 13 14 15 11 H 0.000000 12 H 2.494636 0.000000 13 S 5.695551 4.410318 0.000000 14 O 5.358781 4.449524 1.421831 0.000000 15 O 7.036538 5.515300 1.424086 2.574067 0.000000 16 H 6.026934 4.960873 2.476507 3.670152 2.724314 17 H 5.916954 5.563142 2.998621 3.632264 3.597571 18 H 5.563944 3.701030 2.476505 3.670270 2.724298 19 H 4.776371 2.479110 2.998456 3.632354 3.597379 16 17 18 19 16 H 0.000000 17 H 1.797141 0.000000 18 H 2.178907 3.744396 0.000000 19 H 3.744379 4.952345 1.797152 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9895994 0.6991952 0.6531326 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4103214591 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= 0.014213 0.000001 -0.026965 Rot= 0.999997 0.000003 -0.002392 -0.000001 Ang= 0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.376086549227E-02 A.U. after 20 cycles NFock= 19 Conv=0.82D-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=1.45D-02 Max=1.94D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.90D-04 Max=5.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.24D-05 Max=7.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=6.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.04D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.71D-08 Max=8.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.31D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.12D-09 Max=2.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000121054 -0.000163017 -0.000160866 2 6 -0.000133086 0.000158543 -0.000157779 3 6 -0.000001310 0.000136977 0.000092802 4 6 -0.000055128 -0.000010862 0.000114744 5 6 -0.000053803 0.000010460 0.000114005 6 6 -0.000002446 -0.000137338 0.000094470 7 6 -0.001547398 -0.001531841 -0.002389788 8 6 -0.001533005 0.001533337 -0.002386017 9 1 -0.000014270 0.000011346 0.000025058 10 1 -0.000001157 -0.000009180 0.000013242 11 1 -0.000001320 0.000009067 0.000013321 12 1 -0.000014171 -0.000010988 0.000024949 13 16 0.003943240 0.000004793 0.004267898 14 8 -0.000247948 -0.000002121 0.000985586 15 8 0.000436114 -0.000000748 -0.000396846 16 1 -0.000075174 0.000102640 0.000246977 17 1 -0.000252318 0.000143007 -0.000377038 18 1 -0.000074098 -0.000102793 0.000250939 19 1 -0.000251671 -0.000141281 -0.000375656 ------------------------------------------------------------------- Cartesian Forces: Max 0.004267898 RMS 0.000998443 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001018 at pt 11 Maximum DWI gradient std dev = 0.046007491 at pt 22 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 = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 0.24420 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696137 -0.734916 -0.668780 2 6 0 -0.696164 0.734907 -0.668804 3 6 0 -1.847493 1.414787 -0.076450 4 6 0 -2.895874 0.725939 0.427113 5 6 0 -2.895848 -0.726004 0.427131 6 6 0 -1.847437 -1.414825 -0.076409 7 6 0 0.417595 -1.430340 -1.036712 8 6 0 0.417533 1.430365 -1.036764 9 1 0 -1.829361 2.504764 -0.076388 10 1 0 -3.763915 1.231024 0.849695 11 1 0 -3.763872 -1.231110 0.849721 12 1 0 -1.829264 -2.504801 -0.076319 13 16 0 1.784139 -0.000014 0.368658 14 8 0 1.376682 0.000141 1.728861 15 8 0 3.086093 -0.000045 -0.204457 16 1 0 1.147655 1.088728 -1.764074 17 1 0 0.526939 2.486908 -0.821831 18 1 0 1.147677 -1.088704 -1.764069 19 1 0 0.527049 -2.486870 -0.821740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469823 0.000000 3 C 2.509522 1.462422 0.000000 4 C 2.859008 2.457609 1.351737 0.000000 5 C 2.457606 2.859011 2.436315 1.451943 0.000000 6 C 1.462420 2.509524 2.829612 2.436314 1.351737 7 C 1.363593 2.462541 3.761312 4.215614 3.690234 8 C 2.462543 1.363590 2.460241 3.690233 4.215615 9 H 3.482909 2.183457 1.090128 2.134287 3.439300 10 H 3.947398 3.458767 2.136396 1.089578 2.182214 11 H 3.458765 3.947401 3.395744 2.182214 1.089578 12 H 2.183456 3.482910 3.919631 3.439300 2.134287 13 S 2.787136 2.787174 3.922822 4.736344 4.736323 14 O 3.253546 3.253515 3.956725 4.525049 4.525074 15 O 3.880836 3.880881 5.134043 6.058867 6.058839 16 H 2.815123 2.173585 3.453302 4.613355 4.944143 17 H 3.449564 2.142173 2.709790 4.046792 4.857796 18 H 2.173585 2.815121 4.252830 4.944139 4.613350 19 H 2.142177 3.449563 4.627832 4.857796 4.046795 6 7 8 9 10 6 C 0.000000 7 C 2.460242 0.000000 8 C 3.761314 2.860705 0.000000 9 H 3.919631 4.632070 2.669304 0.000000 10 H 3.395744 5.303434 4.591620 2.494503 0.000000 11 H 2.136397 4.591621 5.303435 4.307757 2.462134 12 H 1.090127 2.669306 4.632072 5.009565 4.307756 13 S 3.922770 2.426590 2.426687 4.419203 5.703311 14 O 3.956775 3.257992 3.257943 4.450929 5.358521 15 O 5.133977 3.139948 3.140067 5.518347 7.039132 16 H 4.252831 2.721718 1.085713 3.703520 5.565569 17 H 4.627833 3.924660 1.083720 2.471468 4.773120 18 H 3.453296 1.085718 2.721726 4.962260 6.027987 19 H 2.709794 1.083720 3.924660 5.569975 5.918513 11 12 13 14 15 11 H 0.000000 12 H 2.494503 0.000000 13 S 5.703284 4.419123 0.000000 14 O 5.358559 4.451011 1.419920 0.000000 15 O 7.039093 5.518239 1.422514 2.580660 0.000000 16 H 6.027991 4.962259 2.477704 3.665797 2.715764 17 H 5.918514 5.569977 3.030280 3.662253 3.621512 18 H 5.565563 3.703513 2.477672 3.665867 2.715700 19 H 4.773124 2.471474 3.030145 3.662330 3.621331 16 17 18 19 16 H 0.000000 17 H 1.796668 0.000000 18 H 2.177432 3.749417 0.000000 19 H 3.749406 4.973778 1.796672 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9742419 0.6971669 0.6516514 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1032648742 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000250 0.000000 -0.000261 Rot= 1.000000 0.000000 -0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.316967616874E-02 A.U. after 16 cycles NFock= 15 Conv=0.30D-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=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.54D-03 Max=3.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.60D-04 Max=5.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.37D-05 Max=7.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=5.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.66D-08 Max=4.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.40D-08 Max=1.40D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.36D-09 Max=2.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045909 -0.000354971 -0.000337304 2 6 0.000046368 0.000354841 -0.000337102 3 6 -0.000140909 0.000160668 0.000195453 4 6 -0.000025855 0.000081905 0.000165612 5 6 -0.000025925 -0.000081847 0.000165860 6 6 -0.000141064 -0.000160732 0.000195628 7 6 -0.002761721 -0.002291121 -0.003697617 8 6 -0.002760756 0.002289523 -0.003695886 9 1 -0.000020823 0.000013894 0.000036356 10 1 -0.000002327 -0.000010764 0.000025122 11 1 -0.000002317 0.000010782 0.000025168 12 1 -0.000020837 -0.000013902 0.000036405 13 16 0.006284181 0.000004121 0.006860628 14 8 -0.000341624 -0.000001324 0.001661512 15 8 0.000718301 -0.000000363 -0.000608760 16 1 -0.000014240 0.000083750 0.000245936 17 1 -0.000410693 0.000218712 -0.000591656 18 1 -0.000014722 -0.000084158 0.000246473 19 1 -0.000410946 -0.000219012 -0.000591830 ------------------------------------------------------------------- Cartesian Forces: Max 0.006860628 RMS 0.001597097 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003083 at pt 14 Maximum DWI gradient std dev = 0.029253935 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24415 NET REACTION COORDINATE UP TO THIS POINT = 0.48835 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695185 -0.736725 -0.670278 2 6 0 -0.695212 0.736714 -0.670301 3 6 0 -1.848411 1.415232 -0.075567 4 6 0 -2.895777 0.726562 0.427651 5 6 0 -2.895750 -0.726626 0.427670 6 6 0 -1.848357 -1.415270 -0.075525 7 6 0 0.406453 -1.438230 -1.049926 8 6 0 0.406395 1.438250 -1.049975 9 1 0 -1.830157 2.505285 -0.074922 10 1 0 -3.764049 1.230710 0.850887 11 1 0 -3.764005 -1.230795 0.850915 12 1 0 -1.830061 -2.505323 -0.074852 13 16 0 1.792720 -0.000009 0.378066 14 8 0 1.375835 0.000138 1.733551 15 8 0 3.088117 -0.000045 -0.206084 16 1 0 1.151661 1.089028 -1.757457 17 1 0 0.509500 2.497530 -0.846421 18 1 0 1.151683 -1.089008 -1.757450 19 1 0 0.509601 -2.497498 -0.846334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473439 0.000000 3 C 2.512873 1.464228 0.000000 4 C 2.861688 2.459286 1.350729 0.000000 5 C 2.459284 2.861691 2.436744 1.453187 0.000000 6 C 1.464227 2.512875 2.830502 2.436743 1.350729 7 C 1.360091 2.467420 3.765107 4.215955 3.687033 8 C 2.467421 1.360089 2.456452 3.687034 4.215956 9 H 3.486149 2.184129 1.090206 2.133538 3.439962 10 H 3.950021 3.460608 2.135891 1.089583 2.182709 11 H 3.460606 3.950024 3.395487 2.182709 1.089583 12 H 2.184128 3.486151 3.920598 3.439961 2.133538 13 S 2.798472 2.798506 3.932751 4.744720 4.744701 14 O 3.257374 3.257343 3.958682 4.525454 4.525478 15 O 3.882209 3.882253 5.137057 6.061069 6.061042 16 H 2.815346 2.171859 3.454793 4.613874 4.944989 17 H 3.455820 2.140752 2.706535 4.044193 4.859446 18 H 2.171858 2.815346 4.254470 4.944986 4.613869 19 H 2.140755 3.455820 4.632900 4.859445 4.044193 6 7 8 9 10 6 C 0.000000 7 C 2.456451 0.000000 8 C 3.765108 2.876480 0.000000 9 H 3.920598 4.637280 2.662979 0.000000 10 H 3.395486 5.303717 4.587914 2.494314 0.000000 11 H 2.135891 4.587913 5.303718 4.307580 2.461505 12 H 1.090206 2.662978 4.637280 5.010608 4.307579 13 S 3.932702 2.455479 2.455562 4.427972 5.711034 14 O 3.958731 3.279687 3.279633 4.452496 5.358340 15 O 5.136991 3.157811 3.157923 5.521169 7.041599 16 H 4.254469 2.728180 1.085315 3.705124 5.566663 17 H 4.632901 3.942364 1.083577 2.463587 4.769581 18 H 3.454787 1.085317 2.728188 4.963992 6.029007 19 H 2.706535 1.083577 3.942364 5.576503 5.919813 11 12 13 14 15 11 H 0.000000 12 H 2.494314 0.000000 13 S 5.711008 4.427897 0.000000 14 O 5.358377 4.452575 1.418144 0.000000 15 O 7.041560 5.521061 1.421015 2.587294 0.000000 16 H 6.029010 4.963989 2.481414 3.663751 2.709742 17 H 5.919815 5.576504 3.063286 3.693745 3.646530 18 H 5.566656 3.705115 2.481386 3.663819 2.709678 19 H 4.769581 2.463588 3.063168 3.693827 3.646359 16 17 18 19 16 H 0.000000 17 H 1.796173 0.000000 18 H 2.178036 3.755746 0.000000 19 H 3.755736 4.995028 1.796175 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9590301 0.6950557 0.6501799 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.7912737098 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000301 0.000000 -0.000328 Rot= 1.000000 0.000000 -0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.236671404673E-02 A.U. after 15 cycles NFock= 14 Conv=0.82D-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=1.45D-02 Max=2.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.49D-03 Max=2.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.35D-04 Max=4.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.89D-06 Max=5.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.51D-07 Max=3.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.31D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.48D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.45D-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 0.000080534 -0.000412453 -0.000430940 2 6 0.000080746 0.000412088 -0.000430702 3 6 -0.000209616 0.000146931 0.000222052 4 6 -0.000028266 0.000104194 0.000217461 5 6 -0.000028340 -0.000104061 0.000217704 6 6 -0.000209875 -0.000147013 0.000222246 7 6 -0.003411043 -0.002602767 -0.004510669 8 6 -0.003409750 0.002601242 -0.004509440 9 1 -0.000022931 0.000012921 0.000043299 10 1 -0.000000783 -0.000010482 0.000036665 11 1 -0.000000782 0.000010511 0.000036714 12 1 -0.000022959 -0.000012929 0.000043340 13 16 0.007688103 0.000003277 0.008453837 14 8 -0.000337925 -0.000000976 0.002133354 15 8 0.000879652 -0.000000218 -0.000696036 16 1 -0.000007478 0.000089437 0.000216909 17 1 -0.000515806 0.000252943 -0.000741317 18 1 -0.000007491 -0.000089552 0.000216961 19 1 -0.000515991 -0.000253095 -0.000741438 ------------------------------------------------------------------- Cartesian Forces: Max 0.008453837 RMS 0.001950850 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002204 at pt 67 Maximum DWI gradient std dev = 0.016259817 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 = 0.24419 NET REACTION COORDINATE UP TO THIS POINT = 0.73253 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694561 -0.738223 -0.671734 2 6 0 -0.694587 0.738211 -0.671756 3 6 0 -1.849275 1.415566 -0.074819 4 6 0 -2.895756 0.727048 0.428284 5 6 0 -2.895730 -0.727112 0.428304 6 6 0 -1.849222 -1.415605 -0.074777 7 6 0 0.395617 -1.445614 -1.063344 8 6 0 0.395563 1.445631 -1.063389 9 1 0 -1.830894 2.505681 -0.073446 10 1 0 -3.764080 1.230442 0.852304 11 1 0 -3.764037 -1.230526 0.852334 12 1 0 -1.830799 -2.505718 -0.073374 13 16 0 1.801362 -0.000006 0.387616 14 8 0 1.375184 0.000136 1.738487 15 8 0 3.090139 -0.000046 -0.207594 16 1 0 1.154285 1.090039 -1.752549 17 1 0 0.491302 2.507777 -0.872276 18 1 0 1.154307 -1.090023 -1.752541 19 1 0 0.491398 -2.507751 -0.872193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476434 0.000000 3 C 2.515647 1.465759 0.000000 4 C 2.863969 2.460764 1.349923 0.000000 5 C 2.460763 2.863972 2.437062 1.454161 0.000000 6 C 1.465758 2.515649 2.831171 2.437061 1.349923 7 C 1.357295 2.472039 3.768697 4.216462 3.684321 8 C 2.472039 1.357293 2.453054 3.684322 4.216464 9 H 3.488855 2.184747 1.090270 2.132885 3.440433 10 H 3.952250 3.462202 2.135487 1.089580 2.183077 11 H 3.462200 3.952253 3.395251 2.183078 1.089579 12 H 2.184746 3.488857 3.921329 3.440433 2.132885 13 S 2.810128 2.810159 3.942695 4.753229 4.753211 14 O 3.261622 3.261591 3.960891 4.526143 4.526166 15 O 3.883849 3.883892 5.139980 6.063328 6.063301 16 H 2.815836 2.170304 3.455737 4.614177 4.945784 17 H 3.461647 2.139604 2.703177 4.041610 4.860864 18 H 2.170304 2.815838 4.256082 4.945782 4.614173 19 H 2.139606 3.461648 4.637561 4.860862 4.041609 6 7 8 9 10 6 C 0.000000 7 C 2.453052 0.000000 8 C 3.768697 2.891245 0.000000 9 H 3.921329 4.642196 2.657217 0.000000 10 H 3.395250 5.304155 4.584628 2.494084 0.000000 11 H 2.135487 4.584627 5.304157 4.307360 2.460968 12 H 1.090270 2.657215 4.642195 5.011399 4.307360 13 S 3.942650 2.484188 2.484261 4.436702 5.718748 14 O 3.960939 3.301515 3.301458 4.454188 5.358265 15 O 5.139915 3.175283 3.175391 5.523877 7.043990 16 H 4.256080 2.734981 1.084917 3.706038 5.567340 17 H 4.637562 3.959163 1.083442 2.455753 4.765924 18 H 3.455731 1.084919 2.734988 4.965870 6.029950 19 H 2.703175 1.083442 3.959162 5.582610 5.920901 11 12 13 14 15 11 H 0.000000 12 H 2.494084 0.000000 13 S 5.718724 4.436632 0.000000 14 O 5.358301 4.454265 1.416502 0.000000 15 O 7.043951 5.523771 1.419584 2.593896 0.000000 16 H 6.029952 4.965866 2.487411 3.663880 2.706049 17 H 5.920903 5.582610 3.097187 3.726338 3.672184 18 H 5.567335 3.706029 2.487387 3.663947 2.705985 19 H 4.765923 2.455752 3.097081 3.726423 3.672020 16 17 18 19 16 H 0.000000 17 H 1.795664 0.000000 18 H 2.180062 3.762793 0.000000 19 H 3.762783 5.015528 1.795665 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9440302 0.6928593 0.6487253 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4766351319 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000343 0.000000 -0.000387 Rot= 1.000000 0.000000 -0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.144768410405E-02 A.U. after 14 cycles NFock= 13 Conv=0.94D-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=1.45D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=2.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.13D-04 Max=4.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.95D-06 Max=6.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.27D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.04D-08 Max=7.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.46D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.11D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047219 -0.000396526 -0.000488158 2 6 0.000047411 0.000396130 -0.000487947 3 6 -0.000241969 0.000113363 0.000211822 4 6 -0.000040638 0.000096387 0.000264942 5 6 -0.000040719 -0.000096219 0.000265175 6 6 -0.000242247 -0.000113451 0.000212008 7 6 -0.003700093 -0.002619252 -0.004954351 8 6 -0.003699040 0.002617953 -0.004953228 9 1 -0.000022601 0.000010003 0.000046338 10 1 0.000001751 -0.000009222 0.000046805 11 1 0.000001751 0.000009257 0.000046852 12 1 -0.000022636 -0.000010012 0.000046376 13 16 0.008409126 0.000002657 0.009323951 14 8 -0.000257298 -0.000000729 0.002444344 15 8 0.000958149 -0.000000117 -0.000689237 16 1 -0.000021288 0.000096489 0.000165425 17 1 -0.000577715 0.000254846 -0.000833223 18 1 -0.000021303 -0.000096569 0.000165447 19 1 -0.000577859 -0.000254989 -0.000833340 ------------------------------------------------------------------- Cartesian Forces: Max 0.009323951 RMS 0.002130449 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001566 at pt 45 Maximum DWI gradient std dev = 0.011028567 at pt 24 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 = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 0.97673 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694239 -0.739455 -0.673208 2 6 0 -0.694264 0.739442 -0.673231 3 6 0 -1.850105 1.415793 -0.074189 4 6 0 -2.895799 0.727428 0.429019 5 6 0 -2.895773 -0.727491 0.429039 6 6 0 -1.850053 -1.415832 -0.074146 7 6 0 0.385030 -1.452414 -1.076969 8 6 0 0.384979 1.452427 -1.077012 9 1 0 -1.831574 2.505956 -0.071983 10 1 0 -3.764013 1.230222 0.853950 11 1 0 -3.763970 -1.230305 0.853981 12 1 0 -1.831481 -2.505994 -0.071910 13 16 0 1.810043 -0.000004 0.397298 14 8 0 1.374790 0.000135 1.743675 15 8 0 3.092155 -0.000046 -0.208943 16 1 0 1.155648 1.091487 -1.749310 17 1 0 0.472599 2.517440 -0.899132 18 1 0 1.155671 -1.091473 -1.749303 19 1 0 0.472691 -2.517418 -0.899053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478897 0.000000 3 C 2.517925 1.467062 0.000000 4 C 2.865923 2.462083 1.349274 0.000000 5 C 2.462082 2.865926 2.437278 1.454919 0.000000 6 C 1.467060 2.517927 2.831624 2.437278 1.349274 7 C 1.355048 2.476312 3.772004 4.217055 3.682017 8 C 2.476311 1.355047 2.450020 3.682018 4.217057 9 H 3.491088 2.185301 1.090323 2.132308 3.440744 10 H 3.954156 3.463596 2.135162 1.089570 2.183353 11 H 3.463595 3.954159 3.395027 2.183353 1.089570 12 H 2.185300 3.491089 3.921831 3.440744 2.132308 13 S 2.822091 2.822121 3.952653 4.761839 4.761822 14 O 3.266374 3.266342 3.963416 4.527163 4.527186 15 O 3.885750 3.885792 5.142830 6.065626 6.065599 16 H 2.816457 2.168885 3.456264 4.614313 4.946504 17 H 3.466976 2.138663 2.699836 4.039088 4.862052 18 H 2.168885 2.816459 4.257591 4.946503 4.614310 19 H 2.138664 3.466976 4.641760 4.862050 4.039086 6 7 8 9 10 6 C 0.000000 7 C 2.450018 0.000000 8 C 3.772004 2.904842 0.000000 9 H 3.921831 4.646722 2.652002 0.000000 10 H 3.395027 5.304672 4.581716 2.493826 0.000000 11 H 2.135163 4.581714 5.304674 4.307111 2.460528 12 H 1.090322 2.651998 4.646721 5.011949 4.307111 13 S 3.952610 2.512692 2.512758 4.445383 5.726437 14 O 3.963463 3.323486 3.323425 4.456065 5.358360 15 O 5.142766 3.192393 3.192495 5.526474 7.046300 16 H 4.257589 2.741775 1.084525 3.706433 5.567699 17 H 4.641760 3.974801 1.083315 2.448167 4.762258 18 H 3.456260 1.084527 2.741782 4.967748 6.030794 19 H 2.699834 1.083315 3.974800 5.588199 5.921781 11 12 13 14 15 11 H 0.000000 12 H 2.493826 0.000000 13 S 5.726414 4.445316 0.000000 14 O 5.358394 4.456142 1.414983 0.000000 15 O 7.046261 5.526368 1.418218 2.600396 0.000000 16 H 6.030795 4.967744 2.495498 3.666063 2.704485 17 H 5.921783 5.588199 3.131615 3.759681 3.698131 18 H 5.567695 3.706425 2.495476 3.666130 2.704421 19 H 4.762256 2.448163 3.131519 3.759769 3.697974 16 17 18 19 16 H 0.000000 17 H 1.795189 0.000000 18 H 2.182960 3.770097 0.000000 19 H 3.770089 5.034859 1.795190 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9292776 0.6905790 0.6472937 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1610256260 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000377 0.000000 -0.000441 Rot= 1.000000 0.000000 -0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.478625521396E-03 A.U. after 13 cycles NFock= 12 Conv=0.94D-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=1.45D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=2.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.96D-04 Max=3.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.65D-05 Max=7.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=2.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.69D-06 Max=6.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.99D-07 Max=2.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.27D-08 Max=6.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.35D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018613 -0.000349326 -0.000533826 2 6 -0.000018434 0.000348917 -0.000533639 3 6 -0.000255411 0.000074085 0.000185902 4 6 -0.000053794 0.000078656 0.000306885 5 6 -0.000053872 -0.000078472 0.000307097 6 6 -0.000255675 -0.000074169 0.000186072 7 6 -0.003762451 -0.002447527 -0.005138032 8 6 -0.003761575 0.002446411 -0.005137027 9 1 -0.000021095 0.000006509 0.000046328 10 1 0.000004527 -0.000007527 0.000055197 11 1 0.000004525 0.000007563 0.000055242 12 1 -0.000021131 -0.000006516 0.000046363 13 16 0.008642283 0.000002174 0.009674118 14 8 -0.000120210 -0.000000551 0.002633200 15 8 0.000980400 -0.000000043 -0.000614442 16 1 -0.000042741 0.000097339 0.000106311 17 1 -0.000601930 0.000234082 -0.000875978 18 1 -0.000042756 -0.000097399 0.000106320 19 1 -0.000602048 -0.000234205 -0.000876093 ------------------------------------------------------------------- Cartesian Forces: Max 0.009674118 RMS 0.002189654 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001104 at pt 45 Maximum DWI gradient std dev = 0.008554004 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 1.22093 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694215 -0.740464 -0.674768 2 6 0 -0.694240 0.740450 -0.674789 3 6 0 -1.850920 1.415923 -0.073659 4 6 0 -2.895891 0.727723 0.429865 5 6 0 -2.895866 -0.727786 0.429886 6 6 0 -1.850868 -1.415962 -0.073616 7 6 0 0.374648 -1.458567 -1.090812 8 6 0 0.374598 1.458577 -1.090852 9 1 0 -1.832205 2.506123 -0.070551 10 1 0 -3.763850 1.230049 0.855833 11 1 0 -3.763807 -1.230131 0.855866 12 1 0 -1.832112 -2.506161 -0.070476 13 16 0 1.818738 -0.000002 0.407098 14 8 0 1.374715 0.000134 1.749125 15 8 0 3.094168 -0.000046 -0.210087 16 1 0 1.155856 1.093101 -1.747690 17 1 0 0.453669 2.526339 -0.926714 18 1 0 1.155878 -1.093088 -1.747682 19 1 0 0.453757 -2.526321 -0.926638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480914 0.000000 3 C 2.519782 1.468172 0.000000 4 C 2.867606 2.463268 1.348747 0.000000 5 C 2.463267 2.867609 2.437408 1.455510 0.000000 6 C 1.468171 2.519784 2.831884 2.437407 1.348747 7 C 1.353230 2.480176 3.774976 4.217671 3.680057 8 C 2.480175 1.353229 2.447332 3.680059 4.217673 9 H 3.492911 2.185788 1.090365 2.131795 3.440927 10 H 3.955795 3.464826 2.134902 1.089556 2.183563 11 H 3.464824 3.955798 3.394813 2.183563 1.089556 12 H 2.185787 3.492912 3.922130 3.440926 2.131795 13 S 2.834370 2.834398 3.962620 4.770517 4.770501 14 O 3.271729 3.271697 3.966323 4.528567 4.528589 15 O 3.887929 3.887971 5.145627 6.067949 6.067922 16 H 2.817071 2.167564 3.456486 4.614315 4.947112 17 H 3.471760 2.137887 2.696638 4.036691 4.863031 18 H 2.167564 2.817073 4.258911 4.947111 4.614312 19 H 2.137888 3.471760 4.645471 4.863029 4.036689 6 7 8 9 10 6 C 0.000000 7 C 2.447329 0.000000 8 C 3.774976 2.917144 0.000000 9 H 3.922130 4.650795 2.647328 0.000000 10 H 3.394812 5.305209 4.579144 2.493553 0.000000 11 H 2.134902 4.579142 5.305211 4.306847 2.460180 12 H 1.090365 2.647324 4.650794 5.012284 4.306846 13 S 3.962580 2.540974 2.541032 4.454009 5.734081 14 O 3.966371 3.345622 3.345558 4.458199 5.358686 15 O 5.145563 3.209167 3.209266 5.528969 7.048527 16 H 4.258909 2.748234 1.084146 3.706472 5.567817 17 H 4.645471 3.989067 1.083194 2.441033 4.758708 18 H 3.456482 1.084147 2.748240 4.969480 6.031499 19 H 2.696635 1.083194 3.989066 5.593210 5.922477 11 12 13 14 15 11 H 0.000000 12 H 2.493553 0.000000 13 S 5.734058 4.453945 0.000000 14 O 5.358719 4.458274 1.413574 0.000000 15 O 7.048488 5.528865 1.416911 2.606727 0.000000 16 H 6.031500 4.969476 2.505474 3.670176 2.704857 17 H 5.922479 5.593210 3.166207 3.793435 3.724032 18 H 5.567813 3.706465 2.505454 3.670243 2.704794 19 H 4.758705 2.441028 3.166120 3.793527 3.723880 16 17 18 19 16 H 0.000000 17 H 1.794781 0.000000 18 H 2.186190 3.777214 0.000000 19 H 3.777206 5.052660 1.794782 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9147887 0.6882147 0.6458888 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8455542523 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000402 0.000000 -0.000487 Rot= 1.000000 0.000000 -0.000048 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.495344420642E-03 A.U. after 13 cycles NFock= 12 Conv=0.62D-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=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.10D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.83D-04 Max=3.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.02D-05 Max=6.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.35D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.17D-06 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.71D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.23D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.23D-08 Max=9.64D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.65D-09 Max=2.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101132 -0.000292678 -0.000580083 2 6 -0.000100972 0.000292270 -0.000579912 3 6 -0.000259172 0.000038054 0.000154535 4 6 -0.000063386 0.000059657 0.000343423 5 6 -0.000063448 -0.000059469 0.000343616 6 6 -0.000259419 -0.000038131 0.000154684 7 6 -0.003680133 -0.002163871 -0.005139466 8 6 -0.003679404 0.002162915 -0.005138582 9 1 -0.000019133 0.000003260 0.000044261 10 1 0.000007286 -0.000005784 0.000062024 11 1 0.000007282 0.000005818 0.000062066 12 1 -0.000019166 -0.000003264 0.000044293 13 16 0.008532501 0.000001795 0.009655299 14 8 0.000054933 -0.000000422 0.002731056 15 8 0.000966200 0.000000008 -0.000493698 16 1 -0.000065455 0.000090298 0.000047692 17 1 -0.000595903 0.000199768 -0.000879395 18 1 -0.000065474 -0.000090353 0.000047698 19 1 -0.000596005 -0.000199870 -0.000879511 ------------------------------------------------------------------- Cartesian Forces: Max 0.009655299 RMS 0.002166767 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= -0.0001755876 Current lowest Hessian eigenvalue = 0.0000543754 Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000774 at pt 45 Maximum DWI gradient std dev = 0.007287064 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 1.46513 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694501 -0.741286 -0.676481 2 6 0 -0.694526 0.741271 -0.676502 3 6 0 -1.851735 1.415972 -0.073217 4 6 0 -2.896019 0.727954 0.430835 5 6 0 -2.895993 -0.728016 0.430856 6 6 0 -1.851684 -1.416011 -0.073174 7 6 0 0.364439 -1.464020 -1.104879 8 6 0 0.364392 1.464027 -1.104917 9 1 0 -1.832795 2.506200 -0.069161 10 1 0 -3.763588 1.229918 0.857973 11 1 0 -3.763545 -1.229999 0.858008 12 1 0 -1.832703 -2.506238 -0.069086 13 16 0 1.827426 0.000000 0.417006 14 8 0 1.375029 0.000133 1.754853 15 8 0 3.096181 -0.000046 -0.210980 16 1 0 1.154986 1.094632 -1.747643 17 1 0 0.434785 2.534329 -0.954754 18 1 0 1.155008 -1.094620 -1.747636 19 1 0 0.434871 -2.534315 -0.954681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482557 0.000000 3 C 2.521285 1.469118 0.000000 4 C 2.869057 2.464334 1.348319 0.000000 5 C 2.464333 2.869060 2.437468 1.455970 0.000000 6 C 1.469117 2.521287 2.831984 2.437467 1.348319 7 C 1.351748 2.483590 3.777580 4.218264 3.678396 8 C 2.483589 1.351748 2.444981 3.678398 4.218265 9 H 3.494383 2.186205 1.090400 2.131338 3.441012 10 H 3.957207 3.465910 2.134692 1.089537 2.183725 11 H 3.465909 3.957209 3.394607 2.183726 1.089537 12 H 2.186205 3.494384 3.922259 3.441011 2.131338 13 S 2.846987 2.847013 3.972596 4.779230 4.779214 14 O 3.277811 3.277778 3.969691 4.530408 4.530430 15 O 3.890424 3.890465 5.148394 6.070286 6.070259 16 H 2.817550 2.166311 3.456492 4.614202 4.947559 17 H 3.475971 2.137247 2.693697 4.034489 4.863836 18 H 2.166311 2.817552 4.259960 4.947558 4.614199 19 H 2.137249 3.475972 4.648690 4.863834 4.034487 6 7 8 9 10 6 C 0.000000 7 C 2.444978 0.000000 8 C 3.777579 2.928047 0.000000 9 H 3.922259 4.654373 2.643206 0.000000 10 H 3.394607 5.305723 4.576894 2.493278 0.000000 11 H 2.134692 4.576891 5.305724 4.306579 2.459918 12 H 1.090400 2.643203 4.654372 5.012438 4.306579 13 S 3.972557 2.569011 2.569064 4.462579 5.741653 14 O 3.969738 3.367952 3.367886 4.460665 5.359305 15 O 5.148331 3.225630 3.225726 5.531382 7.050667 16 H 4.259958 2.754053 1.083785 3.706300 5.567756 17 H 4.648690 4.001785 1.083075 2.434540 4.755397 18 H 3.456489 1.083786 2.754058 4.970930 6.032020 19 H 2.693695 1.083075 4.001784 5.597610 5.923025 11 12 13 14 15 11 H 0.000000 12 H 2.493278 0.000000 13 S 5.741632 4.462518 0.000000 14 O 5.359338 4.460740 1.412267 0.000000 15 O 7.050628 5.531278 1.415664 2.612826 0.000000 16 H 6.032020 4.970926 2.517161 3.676115 2.707008 17 H 5.923027 5.597610 3.200624 3.827294 3.749571 18 H 5.567752 3.706294 2.517143 3.676183 2.706946 19 H 4.755394 2.434535 3.200545 3.827388 3.749424 16 17 18 19 16 H 0.000000 17 H 1.794462 0.000000 18 H 2.189251 3.783736 0.000000 19 H 3.783729 5.068644 1.794462 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9005679 0.6857647 0.6445121 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5308694569 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000421 0.000000 -0.000527 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.144392669097E-02 A.U. after 13 cycles NFock= 12 Conv=0.58D-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=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=2.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.26D-05 Max=7.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.64D-05 Max=2.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.98D-06 Max=6.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.44D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.00D-08 Max=6.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.14D-08 Max=9.18D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000191852 -0.000237566 -0.000631969 2 6 -0.000191705 0.000237184 -0.000631812 3 6 -0.000258533 0.000010060 0.000122180 4 6 -0.000067388 0.000043011 0.000375122 5 6 -0.000067444 -0.000042831 0.000375297 6 6 -0.000258760 -0.000010132 0.000122308 7 6 -0.003506345 -0.001822755 -0.005013193 8 6 -0.003505724 0.001821928 -0.005012420 9 1 -0.000017109 0.000000686 0.000040928 10 1 0.000009989 -0.000004232 0.000067671 11 1 0.000009987 0.000004265 0.000067710 12 1 -0.000017140 -0.000000690 0.000040958 13 16 0.008186050 0.000001472 0.009377875 14 8 0.000252447 -0.000000320 0.002762278 15 8 0.000930044 0.000000052 -0.000344821 16 1 -0.000086119 0.000076175 -0.000006143 17 1 -0.000567087 0.000159148 -0.000852860 18 1 -0.000086135 -0.000076219 -0.000006142 19 1 -0.000567175 -0.000159236 -0.000852966 ------------------------------------------------------------------- Cartesian Forces: Max 0.009377875 RMS 0.002089021 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000536 at pt 45 Maximum DWI gradient std dev = 0.006518042 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 = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 1.70933 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695124 -0.741950 -0.678421 2 6 0 -0.695149 0.741935 -0.678442 3 6 0 -1.852568 1.415961 -0.072858 4 6 0 -2.896165 0.728134 0.431945 5 6 0 -2.896140 -0.728196 0.431967 6 6 0 -1.852517 -1.416001 -0.072814 7 6 0 0.354387 -1.468727 -1.119171 8 6 0 0.354342 1.468732 -1.119206 9 1 0 -1.833354 2.506208 -0.067825 10 1 0 -3.763216 1.229824 0.860403 11 1 0 -3.763173 -1.229904 0.860439 12 1 0 -1.833264 -2.506246 -0.067749 13 16 0 1.836078 0.000002 0.427006 14 8 0 1.375803 0.000133 1.760880 15 8 0 3.098202 -0.000046 -0.211576 16 1 0 1.153099 1.095853 -1.749135 17 1 0 0.416214 2.541302 -0.982992 18 1 0 1.153121 -1.095842 -1.749128 19 1 0 0.416297 -2.541291 -0.982923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483885 0.000000 3 C 2.522492 1.469920 0.000000 4 C 2.870303 2.465284 1.347971 0.000000 5 C 2.465283 2.870305 2.437478 1.456330 0.000000 6 C 1.469919 2.522493 2.831962 2.437477 1.347971 7 C 1.350533 2.486522 3.779795 4.218797 3.677001 8 C 2.486521 1.350532 2.442966 3.677003 4.218798 9 H 3.495558 2.186555 1.090428 2.130935 3.441028 10 H 3.958416 3.466859 2.134525 1.089516 2.183854 11 H 3.466858 3.958418 3.394415 2.183854 1.089516 12 H 2.186555 3.495559 3.922258 3.441027 2.130935 13 S 2.859973 2.859998 3.982576 4.787935 4.787920 14 O 3.284755 3.284722 3.973606 4.532744 4.532766 15 O 3.893288 3.893328 5.151159 6.072627 6.072601 16 H 2.817779 2.165101 3.456358 4.613986 4.947797 17 H 3.479596 2.136727 2.691117 4.032553 4.864505 18 H 2.165101 2.817782 4.260658 4.947796 4.613984 19 H 2.136728 3.479596 4.651431 4.864504 4.032551 6 7 8 9 10 6 C 0.000000 7 C 2.442963 0.000000 8 C 3.779795 2.937459 0.000000 9 H 3.922258 4.657429 2.639654 0.000000 10 H 3.394414 5.306179 4.574954 2.493016 0.000000 11 H 2.134525 4.574952 5.306181 4.306321 2.459727 12 H 1.090428 2.639650 4.657428 5.012454 4.306321 13 S 3.982539 2.596774 2.596822 4.471091 5.749120 14 O 3.973653 3.390506 3.390437 4.463548 5.360272 15 O 5.151097 3.241801 3.241893 5.533734 7.052713 16 H 4.260656 2.758961 1.083449 3.706050 5.567566 17 H 4.651431 4.012817 1.082954 2.428851 4.752443 18 H 3.456355 1.083450 2.758966 4.971979 6.032308 19 H 2.691114 1.082954 4.012817 5.601391 5.923469 11 12 13 14 15 11 H 0.000000 12 H 2.493016 0.000000 13 S 5.749098 4.471032 0.000000 14 O 5.360304 4.463623 1.411053 0.000000 15 O 7.052675 5.533632 1.414476 2.618633 0.000000 16 H 6.032308 4.971976 2.530403 3.683803 2.710813 17 H 5.923470 5.601390 3.234551 3.860983 3.774466 18 H 5.567563 3.706045 2.530388 3.683870 2.710752 19 H 4.752440 2.428847 3.234478 3.861080 3.774323 16 17 18 19 16 H 0.000000 17 H 1.794240 0.000000 18 H 2.191695 3.789303 0.000000 19 H 3.789297 5.082593 1.794241 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8866117 0.6832276 0.6431643 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2172924906 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000432 0.000000 -0.000560 Rot= 1.000000 0.000000 -0.000060 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.234750218976E-02 A.U. after 13 cycles NFock= 12 Conv=0.42D-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=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.87D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=3.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=8.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.60D-05 Max=2.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.63D-06 Max=6.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.59D-07 Max=8.87D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.19D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=5.70D-08 Max=6.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.08D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.66D-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 -0.000285246 -0.000188767 -0.000689991 2 6 -0.000285110 0.000188411 -0.000689846 3 6 -0.000256497 -0.000008169 0.000090062 4 6 -0.000065100 0.000029868 0.000402713 5 6 -0.000065147 -0.000029701 0.000402867 6 6 -0.000256699 0.000008105 0.000090171 7 6 -0.003276741 -0.001463355 -0.004798353 8 6 -0.003276212 0.001462645 -0.004797689 9 1 -0.000015290 -0.000001063 0.000036827 10 1 0.000012715 -0.000003002 0.000072525 11 1 0.000012713 0.000003033 0.000072560 12 1 -0.000015319 0.000001059 0.000036853 13 16 0.007681703 0.000001202 0.008923413 14 8 0.000459185 -0.000000241 0.002745570 15 8 0.000882297 0.000000088 -0.000181991 16 1 -0.000103117 0.000056913 -0.000052987 17 1 -0.000522461 0.000117719 -0.000804810 18 1 -0.000103134 -0.000056952 -0.000052989 19 1 -0.000522538 -0.000117792 -0.000804906 ------------------------------------------------------------------- Cartesian Forces: Max 0.008923413 RMS 0.001976063 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000364 at pt 45 Maximum DWI gradient std dev = 0.006020110 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 = 0.24419 NET REACTION COORDINATE UP TO THIS POINT = 1.95352 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696119 -0.742484 -0.680664 2 6 0 -0.696142 0.742467 -0.680684 3 6 0 -1.853436 1.415911 -0.072583 4 6 0 -2.896314 0.728276 0.433214 5 6 0 -2.896288 -0.728337 0.433237 6 6 0 -1.853386 -1.415951 -0.072539 7 6 0 0.344488 -1.472654 -1.133677 8 6 0 0.344444 1.472658 -1.133710 9 1 0 -1.833896 2.506168 -0.066555 10 1 0 -3.762715 1.229757 0.863169 11 1 0 -3.762672 -1.229836 0.863206 12 1 0 -1.833807 -2.506207 -0.066478 13 16 0 1.844660 0.000003 0.437079 14 8 0 1.377112 0.000132 1.767229 15 8 0 3.100240 -0.000046 -0.211828 16 1 0 1.150245 1.096571 -1.752129 17 1 0 0.398202 2.547187 -1.011178 18 1 0 1.150266 -1.096562 -1.752122 19 1 0 0.398283 -2.547179 -1.011112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484952 0.000000 3 C 2.523453 1.470593 0.000000 4 C 2.871362 2.466116 1.347690 0.000000 5 C 2.466115 2.871363 2.437457 1.456612 0.000000 6 C 1.470592 2.523454 2.831862 2.437456 1.347690 7 C 1.349530 2.488951 3.781614 4.219246 3.675848 8 C 2.488951 1.349530 2.441289 3.675850 4.219248 9 H 3.496485 2.186842 1.090448 2.130587 3.441001 10 H 3.959440 3.467679 2.134392 1.089493 2.183957 11 H 3.467678 3.959442 3.394239 2.183957 1.089493 12 H 2.186842 3.496486 3.922172 3.441001 2.130587 13 S 2.873359 2.873382 3.992551 4.796585 4.796570 14 O 3.292711 3.292678 3.978163 4.535632 4.535654 15 O 3.896583 3.896623 5.153953 6.074964 6.074938 16 H 2.817662 2.163915 3.456147 4.613676 4.947782 17 H 3.482631 2.136312 2.688981 4.030948 4.865086 18 H 2.163916 2.817665 4.260939 4.947781 4.613674 19 H 2.136313 3.482631 4.653725 4.865085 4.030946 6 7 8 9 10 6 C 0.000000 7 C 2.441287 0.000000 8 C 3.781614 2.945312 0.000000 9 H 3.922172 4.659950 2.636690 0.000000 10 H 3.394239 5.306556 4.573323 2.492780 0.000000 11 H 2.134392 4.573321 5.306557 4.306083 2.459593 12 H 1.090448 2.636687 4.659949 5.012374 4.306083 13 S 3.992515 2.624216 2.624260 4.479541 5.756431 14 O 3.978210 3.413307 3.413237 4.466940 5.361634 15 O 5.153892 3.257691 3.257780 5.536056 7.054657 16 H 4.260938 2.762725 1.083142 3.705836 5.567288 17 H 4.653725 4.022066 1.082829 2.424099 4.749950 18 H 3.456145 1.083143 2.762729 4.972527 6.032321 19 H 2.688979 1.082829 4.022066 5.604563 5.923856 11 12 13 14 15 11 H 0.000000 12 H 2.492780 0.000000 13 S 5.756410 4.479484 0.000000 14 O 5.361666 4.467015 1.409930 0.000000 15 O 7.054618 5.535955 1.413351 2.624088 0.000000 16 H 6.032321 4.972524 2.545055 3.693174 2.716170 17 H 5.923858 5.604562 3.267696 3.894265 3.798469 18 H 5.567285 3.705832 2.545042 3.693242 2.716110 19 H 4.749948 2.424095 3.267629 3.894366 3.798331 16 17 18 19 16 H 0.000000 17 H 1.794119 0.000000 18 H 2.193133 3.793614 0.000000 19 H 3.793609 5.094366 1.794120 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8729124 0.6806023 0.6418452 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9049230432 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000437 0.000000 -0.000586 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.319431887675E-02 A.U. after 13 cycles NFock= 12 Conv=0.31D-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=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=2.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=8.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.54D-05 Max=2.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.30D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.78D-07 Max=7.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.96D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=5.40D-08 Max=5.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.04D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000376624 -0.000147800 -0.000751828 2 6 -0.000376497 0.000147476 -0.000751698 3 6 -0.000254780 -0.000017082 0.000057754 4 6 -0.000056575 0.000020269 0.000426903 5 6 -0.000056615 -0.000020117 0.000427039 6 6 -0.000254960 0.000017024 0.000057842 7 6 -0.003016375 -0.001113933 -0.004524027 8 6 -0.003015918 0.001113322 -0.004523461 9 1 -0.000013851 -0.000002010 0.000032164 10 1 0.000015553 -0.000002133 0.000076883 11 1 0.000015552 0.000002160 0.000076914 12 1 -0.000013877 0.000002008 0.000032186 13 16 0.007078847 0.000000972 0.008353481 14 8 0.000664290 -0.000000178 0.002694939 15 8 0.000830100 0.000000119 -0.000016405 16 1 -0.000115825 0.000034970 -0.000091696 17 1 -0.000468268 0.000079363 -0.000742603 18 1 -0.000115841 -0.000035005 -0.000091700 19 1 -0.000468335 -0.000079425 -0.000742688 ------------------------------------------------------------------- Cartesian Forces: Max 0.008353481 RMS 0.001842333 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000238 at pt 45 Maximum DWI gradient std dev = 0.005651820 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 = 0.24419 NET REACTION COORDINATE UP TO THIS POINT = 2.19771 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.697521 -0.742908 -0.683283 2 6 0 -0.697544 0.742890 -0.683303 3 6 0 -1.854356 1.415844 -0.072403 4 6 0 -2.896444 0.728388 0.434666 5 6 0 -2.896418 -0.728449 0.434689 6 6 0 -1.854307 -1.415883 -0.072359 7 6 0 0.334748 -1.475783 -1.148371 8 6 0 0.334706 1.475784 -1.148403 9 1 0 -1.834440 2.506102 -0.065375 10 1 0 -3.762058 1.229710 0.866327 11 1 0 -3.762016 -1.229788 0.866365 12 1 0 -1.834352 -2.506141 -0.065297 13 16 0 1.853133 0.000004 0.447196 14 8 0 1.379032 0.000132 1.773926 15 8 0 3.102309 -0.000045 -0.211689 16 1 0 1.146474 1.096633 -1.756579 17 1 0 0.380971 2.551953 -1.039066 18 1 0 1.146495 -1.096625 -1.756573 19 1 0 0.381050 -2.551947 -1.039004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485798 0.000000 3 C 2.524213 1.471149 0.000000 4 C 2.872244 2.466825 1.347464 0.000000 5 C 2.466824 2.872246 2.437422 1.456838 0.000000 6 C 1.471149 2.524214 2.831727 2.437422 1.347464 7 C 1.348700 2.490868 3.783040 4.219595 3.674918 8 C 2.490868 1.348700 2.439951 3.674920 4.219596 9 H 3.497207 2.187072 1.090463 2.130295 3.440957 10 H 3.960291 3.468371 2.134289 1.089469 2.184040 11 H 3.468370 3.960293 3.394085 2.184040 1.089469 12 H 2.187071 3.497208 3.922042 3.440956 2.130295 13 S 2.887168 2.887190 4.002508 4.805121 4.805106 14 O 3.301826 3.301792 3.983462 4.539126 4.539148 15 O 3.900378 3.900418 5.156809 6.077288 6.077262 16 H 2.817125 2.162743 3.455912 4.613279 4.947480 17 H 3.485088 2.135994 2.687354 4.029730 4.865622 18 H 2.162744 2.817127 4.260755 4.947480 4.613278 19 H 2.135995 3.485088 4.655612 4.865621 4.029728 6 7 8 9 10 6 C 0.000000 7 C 2.439949 0.000000 8 C 3.783040 2.951567 0.000000 9 H 3.922042 4.661938 2.634330 0.000000 10 H 3.394085 5.306838 4.571998 2.492581 0.000000 11 H 2.134289 4.571996 5.306839 4.305875 2.459497 12 H 1.090463 2.634327 4.661937 5.012242 4.305874 13 S 4.002473 2.651278 2.651318 4.487923 5.763526 14 O 3.983509 3.436375 3.436302 4.470941 5.363433 15 O 5.156748 3.273312 3.273398 5.538382 7.056484 16 H 4.260754 2.765166 1.082868 3.705755 5.566960 17 H 4.655612 4.029484 1.082698 2.420377 4.748005 18 H 3.455910 1.082868 2.765169 4.972501 6.032026 19 H 2.687352 1.082698 4.029484 5.607157 5.924235 11 12 13 14 15 11 H 0.000000 12 H 2.492581 0.000000 13 S 5.763505 4.487868 0.000000 14 O 5.363463 4.471015 1.408894 0.000000 15 O 7.056445 5.538282 1.412292 2.629135 0.000000 16 H 6.032027 4.972498 2.560974 3.704169 2.722991 17 H 5.924236 5.607156 3.299801 3.926938 3.821378 18 H 5.566958 3.705752 2.560963 3.704237 2.722932 19 H 4.748003 2.420373 3.299739 3.927041 3.821244 16 17 18 19 16 H 0.000000 17 H 1.794095 0.000000 18 H 2.193258 3.796441 0.000000 19 H 3.796437 5.103901 1.794095 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8594590 0.6778898 0.6405539 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5937205788 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000437 0.000000 -0.000605 Rot= 1.000000 0.000000 -0.000070 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.397845447031E-02 A.U. after 12 cycles NFock= 11 Conv=0.78D-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=1.47D-02 Max=2.37D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.53D-05 Max=8.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.18D-07 Max=7.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.78D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=5.14D-08 Max=5.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.02D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.96D-09 Max=1.89D-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 -0.000461521 -0.000114669 -0.000813624 2 6 -0.000461404 0.000114379 -0.000813507 3 6 -0.000254293 -0.000018501 0.000024222 4 6 -0.000042355 0.000013777 0.000448212 5 6 -0.000042392 -0.000013642 0.000448327 6 6 -0.000254450 0.000018449 0.000024294 7 6 -0.002743588 -0.000794731 -0.004212401 8 6 -0.002743191 0.000794205 -0.004211926 9 1 -0.000012930 -0.000002307 0.000026952 10 1 0.000018589 -0.000001600 0.000080918 11 1 0.000018589 0.000001625 0.000080945 12 1 -0.000012952 0.000002304 0.000026970 13 16 0.006423205 0.000000774 0.007715519 14 8 0.000858956 -0.000000125 0.002620611 15 8 0.000777925 0.000000146 0.000143273 16 1 -0.000124129 0.000012781 -0.000121799 17 1 -0.000409927 0.000046532 -0.000672553 18 1 -0.000124145 -0.000012812 -0.000121806 19 1 -0.000409986 -0.000046584 -0.000672626 ------------------------------------------------------------------- Cartesian Forces: Max 0.007715519 RMS 0.001698565 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000144 at pt 33 Maximum DWI gradient std dev = 0.005323387 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 = 0.24418 NET REACTION COORDINATE UP TO THIS POINT = 2.44189 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.699363 -0.743240 -0.686348 2 6 0 -0.699386 0.743221 -0.686367 3 6 0 -1.855349 1.415778 -0.072341 4 6 0 -2.896531 0.728480 0.436324 5 6 0 -2.896506 -0.728541 0.436347 6 6 0 -1.855300 -1.415818 -0.072296 7 6 0 0.325178 -1.478117 -1.163211 8 6 0 0.325137 1.478117 -1.163242 9 1 0 -1.835009 2.506029 -0.064326 10 1 0 -3.761212 1.229674 0.869942 11 1 0 -3.761170 -1.229751 0.869982 12 1 0 -1.834922 -2.506068 -0.064247 13 16 0 1.861450 0.000005 0.457321 14 8 0 1.381637 0.000131 1.780991 15 8 0 3.104422 -0.000045 -0.211115 16 1 0 1.141848 1.095939 -1.762412 17 1 0 0.364702 2.555613 -1.066428 18 1 0 1.141869 -1.095931 -1.762406 19 1 0 0.364778 -2.555610 -1.066368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486461 0.000000 3 C 2.524810 1.471602 0.000000 4 C 2.872960 2.467408 1.347286 0.000000 5 C 2.467407 2.872962 2.437391 1.457021 0.000000 6 C 1.471601 2.524811 2.831596 2.437391 1.347286 7 C 1.348009 2.492279 3.784089 4.219834 3.674194 8 C 2.492279 1.348009 2.438949 3.674196 4.219835 9 H 3.497764 2.187251 1.090470 2.130061 3.440914 10 H 3.960978 3.468936 2.134209 1.089446 2.184107 11 H 3.468936 3.960980 3.393958 2.184108 1.089446 12 H 2.187251 3.497765 3.921908 3.440914 2.130061 13 S 2.901405 2.901426 4.012424 4.813471 4.813457 14 O 3.312238 3.312204 3.989608 4.543275 4.543296 15 O 3.904736 3.904774 5.159762 6.079586 6.079560 16 H 2.816124 2.161579 3.455695 4.612806 4.946875 17 H 3.486994 2.135765 2.686272 4.028936 4.866156 18 H 2.161580 2.816125 4.260085 4.946875 4.612805 19 H 2.135766 3.486995 4.657143 4.866156 4.028934 6 7 8 9 10 6 C 0.000000 7 C 2.438947 0.000000 8 C 3.784089 2.956234 0.000000 9 H 3.921908 4.663409 2.632575 0.000000 10 H 3.393957 5.307018 4.570975 2.492428 0.000000 11 H 2.134209 4.570974 5.307019 4.305703 2.459424 12 H 1.090470 2.632573 4.663408 5.012097 4.305702 13 S 4.012390 2.677891 2.677927 4.496230 5.770327 14 O 3.989654 3.459718 3.459644 4.475659 5.365695 15 O 5.159702 3.288675 3.288758 5.540752 7.058175 16 H 4.260084 2.766181 1.082628 3.705878 5.566613 17 H 4.657142 4.035085 1.082560 2.417726 4.746664 18 H 3.455694 1.082628 2.766184 4.971861 6.031410 19 H 2.686271 1.082560 4.035084 5.609219 5.924649 11 12 13 14 15 11 H 0.000000 12 H 2.492428 0.000000 13 S 5.770306 4.496176 0.000000 14 O 5.365725 4.475733 1.407950 0.000000 15 O 7.058137 5.540654 1.411307 2.633719 0.000000 16 H 6.031411 4.971859 2.578006 3.716719 2.731190 17 H 5.924650 5.609218 3.330645 3.958843 3.843047 18 H 5.566611 3.705876 2.577996 3.716787 2.731133 19 H 4.746662 2.417722 3.330589 3.958948 3.842918 16 17 18 19 16 H 0.000000 17 H 1.794157 0.000000 18 H 2.191870 3.797651 0.000000 19 H 3.797647 5.111223 1.794157 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8462386 0.6750937 0.6392891 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2835660793 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000430 0.000000 -0.000617 Rot= 1.000000 0.000000 -0.000074 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.469826854390E-02 A.U. after 12 cycles NFock= 11 Conv=0.66D-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=1.48D-02 Max=2.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.42D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.76D-07 Max=6.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.65D-07 Max=1.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.91D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.01D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000535799 -0.000088495 -0.000870809 2 6 -0.000535693 0.000088238 -0.000870709 3 6 -0.000255332 -0.000014894 -0.000011501 4 6 -0.000023368 0.000009739 0.000466909 5 6 -0.000023399 -0.000009621 0.000467008 6 6 -0.000255473 0.000014847 -0.000011447 7 6 -0.002472088 -0.000519423 -0.003881106 8 6 -0.002471741 0.000518970 -0.003880710 9 1 -0.000012633 -0.000002141 0.000021097 10 1 0.000021843 -0.000001346 0.000084651 11 1 0.000021843 0.000001367 0.000084674 12 1 -0.000012652 0.000002138 0.000021113 13 16 0.005750236 0.000000606 0.007046757 14 8 0.001036168 -0.000000083 0.002530140 15 8 0.000728508 0.000000168 0.000290319 16 1 -0.000128287 -0.000007467 -0.000143376 17 1 -0.000351891 0.000020431 -0.000599783 18 1 -0.000128302 0.000007438 -0.000143382 19 1 -0.000351942 -0.000020474 -0.000599845 ------------------------------------------------------------------- Cartesian Forces: Max 0.007046757 RMS 0.001552747 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000076 at pt 33 Maximum DWI gradient std dev = 0.004987083 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 = 0.24417 NET REACTION COORDINATE UP TO THIS POINT = 2.68606 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701666 -0.743497 -0.689913 2 6 0 -0.701689 0.743477 -0.689932 3 6 0 -1.856432 1.415730 -0.072427 4 6 0 -2.896551 0.728557 0.438214 5 6 0 -2.896526 -0.728617 0.438238 6 6 0 -1.856384 -1.415770 -0.072382 7 6 0 0.315793 -1.479691 -1.178139 8 6 0 0.315753 1.479689 -1.178168 9 1 0 -1.835638 2.505966 -0.063467 10 1 0 -3.760136 1.229642 0.874081 11 1 0 -3.760094 -1.229718 0.874122 12 1 0 -1.835552 -2.506005 -0.063388 13 16 0 1.869557 0.000006 0.467410 14 8 0 1.384993 0.000131 1.788440 15 8 0 3.106592 -0.000044 -0.210069 16 1 0 1.136445 1.094454 -1.769522 17 1 0 0.349518 2.558226 -1.093055 18 1 0 1.136465 -1.094448 -1.769516 19 1 0 0.349592 -2.558225 -1.092997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486974 0.000000 3 C 2.525279 1.471961 0.000000 4 C 2.873522 2.467865 1.347148 0.000000 5 C 2.467864 2.873523 2.437375 1.457174 0.000000 6 C 1.471961 2.525280 2.831500 2.437375 1.347148 7 C 1.347432 2.493210 3.784789 4.219966 3.673661 8 C 2.493209 1.347432 2.438267 3.673662 4.219967 9 H 3.498190 2.187388 1.090471 2.129883 3.440889 10 H 3.961514 3.469380 2.134150 1.089425 2.184161 11 H 3.469379 3.961515 3.393858 2.184161 1.089425 12 H 2.187388 3.498190 3.921801 3.440889 2.129883 13 S 2.916056 2.916076 4.022275 4.821559 4.821545 14 O 3.324058 3.324023 3.996696 4.548113 4.548134 15 O 3.909707 3.909744 5.162846 6.081847 6.081821 16 H 2.814653 2.160425 3.455527 4.612270 4.945972 17 H 3.488393 2.135616 2.685739 4.028578 4.866723 18 H 2.160425 2.814654 4.258936 4.945972 4.612269 19 H 2.135617 3.488393 4.658372 4.866723 4.028576 6 7 8 9 10 6 C 0.000000 7 C 2.438266 0.000000 8 C 3.784789 2.959380 0.000000 9 H 3.921801 4.664399 2.631404 0.000000 10 H 3.393858 5.307099 4.570244 2.492327 0.000000 11 H 2.134150 4.570242 5.307100 4.305570 2.459360 12 H 1.090471 2.631402 4.664398 5.011971 4.305570 13 S 4.022242 2.703982 2.704015 4.504458 5.776750 14 O 3.996743 3.483340 3.483264 4.481209 5.368436 15 O 5.162787 3.303797 3.303878 5.543214 7.059708 16 H 4.258936 2.765760 1.082423 3.706247 5.566275 17 H 4.658371 4.038954 1.082417 2.416131 4.745948 18 H 3.455525 1.082423 2.765762 4.970611 6.030481 19 H 2.685738 1.082417 4.038954 5.610810 5.925133 11 12 13 14 15 11 H 0.000000 12 H 2.492327 0.000000 13 S 5.776729 4.504406 0.000000 14 O 5.368465 4.481283 1.407098 0.000000 15 O 7.059670 5.543117 1.410402 2.637792 0.000000 16 H 6.030482 4.970610 2.595985 3.730739 2.740675 17 H 5.925134 5.610809 3.360068 3.989871 3.863401 18 H 5.566274 3.706245 2.595976 3.730807 2.740620 19 H 4.745946 2.416128 3.360016 3.989978 3.863276 16 17 18 19 16 H 0.000000 17 H 1.794293 0.000000 18 H 2.188902 3.797224 0.000000 19 H 3.797221 5.116451 1.794293 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8332349 0.6722209 0.6380484 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9742760445 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000420 0.000000 -0.000622 Rot= 1.000000 0.000000 -0.000078 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.535514641416E-02 A.U. after 12 cycles NFock= 11 Conv=0.55D-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=1.48D-02 Max=2.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.20D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.27D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.59D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.62D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=6.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.59D-07 Max=1.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.72D-08 Max=5.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.99D-09 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=1.86D-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 -0.000596056 -0.000068181 -0.000919079 2 6 -0.000595959 0.000067952 -0.000918991 3 6 -0.000257733 -0.000008838 -0.000049792 4 6 -0.000000816 0.000007476 0.000482897 5 6 -0.000000844 -0.000007372 0.000482981 6 6 -0.000257857 0.000008797 -0.000049754 7 6 -0.002212007 -0.000295727 -0.003544230 8 6 -0.002211704 0.000295336 -0.003543903 9 1 -0.000013016 -0.000001707 0.000014538 10 1 0.000025280 -0.000001291 0.000087979 11 1 0.000025280 0.000001310 0.000087998 12 1 -0.000013033 0.000001704 0.000014549 13 16 0.005087455 0.000000464 0.006376474 14 8 0.001190685 -0.000000048 0.002428945 15 8 0.000683095 0.000000186 0.000419814 16 1 -0.000128812 -0.000024081 -0.000156899 17 1 -0.000297544 0.000001261 -0.000528285 18 1 -0.000128827 0.000024055 -0.000156905 19 1 -0.000297589 -0.000001297 -0.000528337 ------------------------------------------------------------------- Cartesian Forces: Max 0.006376474 RMS 0.001410687 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 33 Maximum DWI gradient std dev = 0.004624097 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 = 0.24417 NET REACTION COORDINATE UP TO THIS POINT = 2.93023 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704437 -0.743692 -0.694018 2 6 0 -0.704459 0.743671 -0.694036 3 6 0 -1.857626 1.415709 -0.072701 4 6 0 -2.896476 0.728623 0.440361 5 6 0 -2.896451 -0.728683 0.440384 6 6 0 -1.857578 -1.415749 -0.072656 7 6 0 0.306604 -1.480573 -1.193085 8 6 0 0.306566 1.480569 -1.193113 9 1 0 -1.836370 2.505923 -0.062883 10 1 0 -3.758788 1.229609 0.878804 11 1 0 -3.758745 -1.229684 0.878845 12 1 0 -1.836285 -2.505962 -0.062803 13 16 0 1.877403 0.000006 0.477414 14 8 0 1.389154 0.000131 1.796281 15 8 0 3.108832 -0.000044 -0.208523 16 1 0 1.130358 1.092219 -1.777767 17 1 0 0.335473 2.559895 -1.118770 18 1 0 1.130377 -1.092214 -1.777762 19 1 0 0.335545 -2.559896 -1.118715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487363 0.000000 3 C 2.525647 1.472239 0.000000 4 C 2.873944 2.468201 1.347044 0.000000 5 C 2.468201 2.873945 2.437381 1.457305 0.000000 6 C 1.472239 2.525648 2.831459 2.437381 1.347044 7 C 1.346947 2.493705 3.785182 4.220001 3.673299 8 C 2.493704 1.346947 2.437880 3.673300 4.220002 9 H 3.498514 2.187489 1.090466 2.129759 3.440890 10 H 3.961912 3.469710 2.134107 1.089405 2.184204 11 H 3.469710 3.961913 3.393788 2.184204 1.089405 12 H 2.187489 3.498515 3.921742 3.440890 2.129759 13 S 2.931081 2.931100 4.032032 4.829303 4.829289 14 O 3.337362 3.337327 4.004814 4.553662 4.553683 15 O 3.915321 3.915358 5.166092 6.084055 6.084029 16 H 2.812749 2.159285 3.455423 4.611689 4.944802 17 H 3.489343 2.135539 2.685723 4.028640 4.867344 18 H 2.159285 2.812750 4.257356 4.944801 4.611688 19 H 2.135539 3.489343 4.659354 4.867343 4.028639 6 7 8 9 10 6 C 0.000000 7 C 2.437878 0.000000 8 C 3.785182 2.961142 0.000000 9 H 3.921742 4.664960 2.630769 0.000000 10 H 3.393788 5.307092 4.569784 2.492277 0.000000 11 H 2.134107 4.569782 5.307093 4.305478 2.459294 12 H 1.090465 2.630767 4.664959 5.011886 4.305478 13 S 4.032000 2.729485 2.729515 4.512610 5.782706 14 O 4.004861 3.507237 3.507160 4.487704 5.371656 15 O 5.166035 3.318706 3.318784 5.545819 7.061057 16 H 4.257355 2.763997 1.082252 3.706867 5.565967 17 H 4.659354 4.041254 1.082269 2.415515 4.745834 18 H 3.455422 1.082253 2.763999 4.968802 6.029274 19 H 2.685722 1.082269 4.041254 5.611998 5.925707 11 12 13 14 15 11 H 0.000000 12 H 2.492277 0.000000 13 S 5.782685 4.512559 0.000000 14 O 5.371685 4.487778 1.406342 0.000000 15 O 7.061020 5.545723 1.409584 2.641313 0.000000 16 H 6.029275 4.968801 2.614736 3.746125 2.751350 17 H 5.925707 5.611997 3.387975 4.019970 3.882441 18 H 5.565966 3.706865 2.614729 3.746194 2.751296 19 H 4.745832 2.415513 3.387927 4.020079 3.882320 16 17 18 19 16 H 0.000000 17 H 1.794489 0.000000 18 H 2.184433 3.795265 0.000000 19 H 3.795263 5.119790 1.794489 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8204286 0.6692815 0.6368288 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6656150648 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000406 0.000000 -0.000621 Rot= 1.000000 0.000000 -0.000081 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.595245639312E-02 A.U. after 12 cycles NFock= 11 Conv=0.53D-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=1.48D-02 Max=2.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.22D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.31D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.49D-06 Max=4.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.33D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.55D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.56D-08 Max=5.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.85D-09 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000640090 -0.000052603 -0.000955063 2 6 -0.000640004 0.000052401 -0.000954989 3 6 -0.000261051 -0.000002534 -0.000090078 4 6 0.000023919 0.000006417 0.000495688 5 6 0.000023893 -0.000006326 0.000495754 6 6 -0.000261160 0.000002496 -0.000090053 7 6 -0.001970448 -0.000125820 -0.003212925 8 6 -0.001970184 0.000125483 -0.003212656 9 1 -0.000014057 -0.000001174 0.000007324 10 1 0.000028808 -0.000001362 0.000090697 11 1 0.000028808 0.000001380 0.000090713 12 1 -0.000014072 0.000001172 0.000007332 13 16 0.004455704 0.000000344 0.005727332 14 8 0.001319022 -0.000000019 0.002320890 15 8 0.000641859 0.000000200 0.000528474 16 1 -0.000126312 -0.000036049 -0.000163302 17 1 -0.000249136 -0.000011540 -0.000460894 18 1 -0.000126326 0.000036024 -0.000163309 19 1 -0.000249175 0.000011510 -0.000460937 ------------------------------------------------------------------- Cartesian Forces: Max 0.005727332 RMS 0.001276393 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 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 73 Maximum DWI gradient std dev = 0.004237570 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 = 0.24417 NET REACTION COORDINATE UP TO THIS POINT = 3.17440 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707662 -0.743838 -0.698680 2 6 0 -0.707684 0.743817 -0.698699 3 6 0 -1.858947 1.415719 -0.073206 4 6 0 -2.896278 0.728681 0.442782 5 6 0 -2.896253 -0.728740 0.442806 6 6 0 -1.858900 -1.415760 -0.073161 7 6 0 0.297617 -1.480861 -1.207972 8 6 0 0.297580 1.480856 -1.207999 9 1 0 -1.837253 2.505908 -0.062667 10 1 0 -3.757128 1.229573 0.884157 11 1 0 -3.757085 -1.229647 0.884199 12 1 0 -1.837169 -2.505947 -0.062587 13 16 0 1.884937 0.000007 0.487286 14 8 0 1.394155 0.000131 1.804513 15 8 0 3.111149 -0.000043 -0.206462 16 1 0 1.123698 1.089344 -1.786977 17 1 0 0.322549 2.560760 -1.143438 18 1 0 1.123717 -1.089340 -1.786972 19 1 0 0.322618 -2.560763 -1.143385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487656 0.000000 3 C 2.525938 1.472447 0.000000 4 C 2.874246 2.468431 1.346967 0.000000 5 C 2.468431 2.874247 2.437412 1.457422 0.000000 6 C 1.472447 2.525939 2.831479 2.437412 1.346967 7 C 1.346539 2.493829 3.785319 4.219957 3.673086 8 C 2.493829 1.346539 2.437746 3.673088 4.219958 9 H 3.498763 2.187562 1.090455 2.129682 3.440920 10 H 3.962192 3.469942 2.134076 1.089388 2.184236 11 H 3.469942 3.962193 3.393746 2.184236 1.089388 12 H 2.187562 3.498763 3.921741 3.440920 2.129682 13 S 2.946420 2.946438 4.041666 4.836628 4.836614 14 O 3.352179 3.352144 4.014025 4.559925 4.559946 15 O 3.921585 3.921621 5.169526 6.086193 6.086168 16 H 2.810485 2.158170 3.455387 4.611085 4.943417 17 H 3.489916 2.135521 2.686157 4.029075 4.868025 18 H 2.158170 2.810486 4.255420 4.943416 4.611085 19 H 2.135522 3.489916 4.660141 4.868024 4.029075 6 7 8 9 10 6 C 0.000000 7 C 2.437745 0.000000 8 C 3.785319 2.961717 0.000000 9 H 3.921741 4.665161 2.630595 0.000000 10 H 3.393746 5.307016 4.569563 2.492272 0.000000 11 H 2.134077 4.569562 5.307016 4.305424 2.459221 12 H 1.090455 2.630593 4.665160 5.011855 4.305424 13 S 4.041635 2.754352 2.754380 4.520696 5.788111 14 O 4.014072 3.531403 3.531325 4.495251 5.375342 15 O 5.169469 3.333438 3.333513 5.548617 7.062198 16 H 4.255420 2.761089 1.082113 3.707712 5.565705 17 H 4.660141 4.042213 1.082120 2.415744 4.746257 18 H 3.455387 1.082114 2.761090 4.966526 6.027846 19 H 2.686156 1.082120 4.042213 5.612855 5.926373 11 12 13 14 15 11 H 0.000000 12 H 2.492272 0.000000 13 S 5.788091 4.520646 0.000000 14 O 5.375371 4.495325 1.405686 0.000000 15 O 7.062160 5.548523 1.408859 2.644256 0.000000 16 H 6.027847 4.966525 2.634087 3.762756 2.763106 17 H 5.926373 5.612854 3.414348 4.049145 3.900247 18 H 5.565704 3.707711 2.634081 3.762825 2.763054 19 H 4.746256 2.415742 3.414303 4.049256 3.900130 16 17 18 19 16 H 0.000000 17 H 1.794728 0.000000 18 H 2.178684 3.791996 0.000000 19 H 3.791994 5.121522 1.794728 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8077970 0.6662883 0.6356264 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3573056161 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000391 0.000000 -0.000614 Rot= 1.000000 0.000000 -0.000083 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.649470675665E-02 A.U. after 12 cycles NFock= 11 Conv=0.48D-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=1.48D-02 Max=2.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.27D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.22D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.53D-07 Max=1.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.41D-08 Max=4.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.68D-09 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.89D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000667225 -0.000040756 -0.000976787 2 6 -0.000667147 0.000040578 -0.000976723 3 6 -0.000264645 0.000002482 -0.000130854 4 6 0.000049367 0.000006142 0.000504458 5 6 0.000049342 -0.000006062 0.000504508 6 6 -0.000264742 -0.000002516 -0.000130841 7 6 -0.001751667 -0.000006901 -0.002895711 8 6 -0.001751437 0.000006608 -0.002895492 9 1 -0.000015640 -0.000000670 -0.000000307 10 1 0.000032289 -0.000001500 0.000092575 11 1 0.000032289 0.000001516 0.000092588 12 1 -0.000015653 0.000000668 -0.000000301 13 16 0.003869957 0.000000242 0.005116144 14 8 0.001419413 0.000000006 0.002208681 15 8 0.000604214 0.000000211 0.000614528 16 1 -0.000121522 -0.000043097 -0.000163836 17 1 -0.000207812 -0.000018993 -0.000399377 18 1 -0.000121536 0.000043073 -0.000163843 19 1 -0.000207845 0.000018968 -0.000399411 ------------------------------------------------------------------- Cartesian Forces: Max 0.005116144 RMS 0.001152381 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 68 Maximum DWI gradient std dev = 0.003847447 at pt 47 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 = 0.24417 NET REACTION COORDINATE UP TO THIS POINT = 3.41857 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711311 -0.743947 -0.703897 2 6 0 -0.711332 0.743925 -0.703916 3 6 0 -1.860408 1.415758 -0.073985 4 6 0 -2.895936 0.728734 0.445488 5 6 0 -2.895911 -0.728792 0.445513 6 6 0 -1.860361 -1.415799 -0.073940 7 6 0 0.288829 -1.480679 -1.222727 8 6 0 0.288793 1.480672 -1.222752 9 1 0 -1.838338 2.505920 -0.062917 10 1 0 -3.755122 1.229533 0.890162 11 1 0 -3.755079 -1.229606 0.890205 12 1 0 -1.838254 -2.505959 -0.062837 13 16 0 1.892121 0.000007 0.496985 14 8 0 1.400013 0.000131 1.813124 15 8 0 3.113549 -0.000042 -0.203889 16 1 0 1.116582 1.085994 -1.796965 17 1 0 0.310659 2.560984 -1.166967 18 1 0 1.116600 -1.085992 -1.796961 19 1 0 0.310727 -2.560989 -1.166916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487872 0.000000 3 C 2.526171 1.472599 0.000000 4 C 2.874450 2.468573 1.346912 0.000000 5 C 2.468573 2.874451 2.437466 1.457526 0.000000 6 C 1.472599 2.526172 2.831557 2.437466 1.346912 7 C 1.346193 2.493662 3.785258 4.219855 3.672999 8 C 2.493661 1.346193 2.437815 3.673000 4.219855 9 H 3.498954 2.187612 1.090441 2.129643 3.440978 10 H 3.962377 3.470094 2.134057 1.089374 2.184261 11 H 3.470094 3.962378 3.393728 2.184261 1.089374 12 H 2.187612 3.498954 3.921796 3.440977 2.129643 13 S 2.962000 2.962017 4.051152 4.843468 4.843455 14 O 3.368492 3.368456 4.024366 4.566888 4.566908 15 O 3.928480 3.928515 5.173163 6.088244 6.088219 16 H 2.807966 2.157090 3.455412 4.610481 4.941888 17 H 3.490190 2.135553 2.686947 4.029814 4.868758 18 H 2.157090 2.807967 4.253231 4.941887 4.610480 19 H 2.135553 3.490190 4.660777 4.868758 4.029813 6 7 8 9 10 6 C 0.000000 7 C 2.437814 0.000000 8 C 3.785257 2.961351 0.000000 9 H 3.921796 4.665079 2.630785 0.000000 10 H 3.393728 5.306890 4.569542 2.492305 0.000000 11 H 2.134057 4.569541 5.306891 4.305403 2.459139 12 H 1.090441 2.630784 4.665079 5.011879 4.305403 13 S 4.051122 2.778558 2.778583 4.528732 5.792899 14 O 4.024414 3.555829 3.555749 4.503934 5.379470 15 O 5.173107 3.348038 3.348111 5.551658 7.063104 16 H 4.253231 2.757306 1.082001 3.708728 5.565496 17 H 4.660776 4.042106 1.081972 2.416639 4.747116 18 H 3.455412 1.082002 2.757307 4.963909 6.026272 19 H 2.686946 1.081972 4.042106 5.613453 5.927120 11 12 13 14 15 11 H 0.000000 12 H 2.492305 0.000000 13 S 5.792879 4.528683 0.000000 14 O 5.379499 4.504008 1.405131 0.000000 15 O 7.063068 5.551565 1.408230 2.646611 0.000000 16 H 6.026273 4.963908 2.653872 3.780500 2.775833 17 H 5.927120 5.613452 3.439238 4.077450 3.916959 18 H 5.565495 3.708727 2.653868 3.780569 2.775783 19 H 4.747115 2.416637 3.439197 4.077563 3.916846 16 17 18 19 16 H 0.000000 17 H 1.794994 0.000000 18 H 2.171986 3.787725 0.000000 19 H 3.787723 5.121972 1.794994 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7953163 0.6632552 0.6344367 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0490648579 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000375 0.000000 -0.000603 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.698690880841E-02 A.U. after 12 cycles NFock= 11 Conv=0.46D-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=1.48D-02 Max=2.47D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.32D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.14D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.51D-07 Max=1.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=4.28D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.48D-09 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=1.70D-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 -0.000678348 -0.000031769 -0.000983739 2 6 -0.000678280 0.000031613 -0.000983685 3 6 -0.000267788 0.000005439 -0.000169916 4 6 0.000074053 0.000006367 0.000508247 5 6 0.000074029 -0.000006296 0.000508284 6 6 -0.000267875 -0.000005471 -0.000169911 7 6 -0.001557447 0.000067746 -0.002598719 8 6 -0.001557247 -0.000068002 -0.002598542 9 1 -0.000017567 -0.000000277 -0.000007951 10 1 0.000035558 -0.000001662 0.000093395 11 1 0.000035557 0.000001676 0.000093405 12 1 -0.000017579 0.000000275 -0.000007947 13 16 0.003339948 0.000000159 0.004554369 14 8 0.001491648 0.000000027 0.002094283 15 8 0.000569164 0.000000219 0.000677536 16 1 -0.000115145 -0.000045641 -0.000159936 17 1 -0.000173746 -0.000022311 -0.000344601 18 1 -0.000115157 0.000045620 -0.000159943 19 1 -0.000173775 0.000022289 -0.000344628 ------------------------------------------------------------------- Cartesian Forces: Max 0.004554369 RMS 0.001039950 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.003477161 at pt 47 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 = 0.24417 NET REACTION COORDINATE UP TO THIS POINT = 3.66274 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.715339 -0.744027 -0.709644 2 6 0 -0.715360 0.744004 -0.709662 3 6 0 -1.862016 1.415820 -0.075069 4 6 0 -2.895431 0.728781 0.448478 5 6 0 -2.895407 -0.728839 0.448502 6 6 0 -1.861970 -1.415861 -0.075024 7 6 0 0.280229 -1.480158 -1.237281 8 6 0 0.280194 1.480149 -1.237305 9 1 0 -1.839666 2.505957 -0.063716 10 1 0 -3.752749 1.229490 0.896815 11 1 0 -3.752706 -1.229562 0.896858 12 1 0 -1.839583 -2.505997 -0.063635 13 16 0 1.898930 0.000007 0.506479 14 8 0 1.406717 0.000131 1.822093 15 8 0 3.116031 -0.000041 -0.200824 16 1 0 1.109122 1.082364 -1.807550 17 1 0 0.299673 2.560737 -1.189312 18 1 0 1.109140 -1.082363 -1.807545 19 1 0 0.299739 -2.560743 -1.189263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488031 0.000000 3 C 2.526360 1.472707 0.000000 4 C 2.874580 2.468649 1.346874 0.000000 5 C 2.468649 2.874581 2.437537 1.457620 0.000000 6 C 1.472707 2.526360 2.831681 2.437537 1.346874 7 C 1.345899 2.493286 3.785055 4.219717 3.673011 8 C 2.493286 1.345899 2.438031 3.673012 4.219718 9 H 3.499104 2.187645 1.090426 2.129633 3.441056 10 H 3.962491 3.470187 2.134045 1.089362 2.184279 11 H 3.470187 3.962492 3.393729 2.184279 1.089362 12 H 2.187645 3.499105 3.921898 3.441056 2.129633 13 S 2.977741 2.977758 4.060473 4.849781 4.849767 14 O 3.386235 3.386199 4.035842 4.574520 4.574541 15 O 3.935963 3.935997 5.177009 6.090193 6.090168 16 H 2.805309 2.156057 3.455481 4.609895 4.940291 17 H 3.490243 2.135620 2.687987 4.030770 4.869526 18 H 2.156057 2.805310 4.250901 4.940291 4.609894 19 H 2.135621 3.490243 4.661295 4.869525 4.030769 6 7 8 9 10 6 C 0.000000 7 C 2.438031 0.000000 8 C 3.785055 2.960307 0.000000 9 H 3.921898 4.664796 2.631236 0.000000 10 H 3.393729 5.306738 4.569675 2.492363 0.000000 11 H 2.134045 4.569674 5.306739 4.305407 2.459052 12 H 1.090425 2.631234 4.664795 5.011954 4.305407 13 S 4.060443 2.802103 2.802126 4.536739 5.797022 14 O 4.035889 3.580503 3.580423 4.513806 5.384009 15 O 5.176954 3.362552 3.362622 5.554975 7.063759 16 H 4.250901 2.752959 1.081912 3.709842 5.565342 17 H 4.661294 4.041226 1.081828 2.418003 4.748291 18 H 3.455480 1.081913 2.752961 4.961092 6.024632 19 H 2.687986 1.081828 4.041225 5.613855 5.927921 11 12 13 14 15 11 H 0.000000 12 H 2.492363 0.000000 13 S 5.797002 4.536691 0.000000 14 O 5.384038 4.513880 1.404675 0.000000 15 O 7.063723 5.554884 1.407698 2.648385 0.000000 16 H 6.024633 4.961092 2.673952 3.799223 2.789417 17 H 5.927921 5.613854 3.462754 4.104974 3.932755 18 H 5.565341 3.709841 2.673949 3.799292 2.789370 19 H 4.748290 2.418002 3.462715 4.105087 3.932646 16 17 18 19 16 H 0.000000 17 H 1.795275 0.000000 18 H 2.164726 3.782806 0.000000 19 H 3.782804 5.121480 1.795275 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7829649 0.6601965 0.6332547 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7406614134 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000360 0.000000 -0.000589 Rot= 1.000000 0.000000 -0.000087 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.743413602493E-02 A.U. after 12 cycles NFock= 11 Conv=0.43D-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=1.48D-02 Max=2.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.07D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.49D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=4.15D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.27D-09 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.79D-09 Max=1.66D-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 -0.000675581 -0.000024935 -0.000976669 2 6 -0.000675519 0.000024795 -0.000976623 3 6 -0.000269775 0.000006240 -0.000204817 4 6 0.000096613 0.000006924 0.000506187 5 6 0.000096589 -0.000006859 0.000506211 6 6 -0.000269854 -0.000006269 -0.000204820 7 6 -0.001387570 0.000107241 -0.002325936 8 6 -0.001387396 -0.000107467 -0.002325792 9 1 -0.000019595 -0.000000038 -0.000015118 10 1 0.000038443 -0.000001825 0.000093009 11 1 0.000038442 0.000001838 0.000093015 12 1 -0.000019605 0.000000036 -0.000015116 13 16 0.002870866 0.000000089 0.004048713 14 8 0.001536835 0.000000045 0.001979196 15 8 0.000535579 0.000000224 0.000718182 16 1 -0.000107827 -0.000044588 -0.000153038 17 1 -0.000146391 -0.000022700 -0.000296758 18 1 -0.000107837 0.000044568 -0.000153044 19 1 -0.000146416 0.000022681 -0.000296780 ------------------------------------------------------------------- Cartesian Forces: Max 0.004048713 RMS 0.000939450 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 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 = 0.003151824 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 = 0.24418 NET REACTION COORDINATE UP TO THIS POINT = 3.90692 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719695 -0.744086 -0.715877 2 6 0 -0.719715 0.744062 -0.715895 3 6 0 -1.863772 1.415897 -0.076475 4 6 0 -2.894755 0.728824 0.451735 5 6 0 -2.894730 -0.728882 0.451760 6 6 0 -1.863726 -1.415938 -0.076430 7 6 0 0.271802 -1.479423 -1.251584 8 6 0 0.271768 1.479413 -1.251608 9 1 0 -1.841268 2.506014 -0.065114 10 1 0 -3.750003 1.229446 0.904080 11 1 0 -3.749961 -1.229517 0.904124 12 1 0 -1.841186 -2.506054 -0.065033 13 16 0 1.905354 0.000008 0.515752 14 8 0 1.414239 0.000132 1.831392 15 8 0 3.118585 -0.000040 -0.197306 16 1 0 1.101421 1.078645 -1.818564 17 1 0 0.289438 2.560177 -1.210468 18 1 0 1.101437 -1.078645 -1.818561 19 1 0 0.289503 -2.560185 -1.210420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488148 0.000000 3 C 2.526514 1.472782 0.000000 4 C 2.874659 2.468681 1.346848 0.000000 5 C 2.468681 2.874660 2.437618 1.457706 0.000000 6 C 1.472782 2.526514 2.831835 2.437618 1.346848 7 C 1.345648 2.492781 3.784764 4.219565 3.673094 8 C 2.492780 1.345648 2.438340 3.673095 4.219566 9 H 3.499224 2.187664 1.090409 2.129642 3.441147 10 H 3.962557 3.470239 2.134038 1.089353 2.184292 11 H 3.470239 3.962558 3.393744 2.184292 1.089353 12 H 2.187664 3.499224 3.922033 3.441147 2.129642 13 S 2.993571 2.993586 4.069618 4.855545 4.855531 14 O 3.405306 3.405270 4.048420 4.582780 4.582801 15 O 3.943971 3.944004 5.181058 6.092023 6.091999 16 H 2.802629 2.155078 3.455573 4.609344 4.938699 17 H 3.490146 2.135713 2.689169 4.031855 4.870301 18 H 2.155079 2.802629 4.248538 4.938698 4.609343 19 H 2.135713 3.490147 4.661722 4.870301 4.031855 6 7 8 9 10 6 C 0.000000 7 C 2.438339 0.000000 8 C 3.784764 2.958837 0.000000 9 H 3.922033 4.664385 2.631843 0.000000 10 H 3.393744 5.306579 4.569914 2.492436 0.000000 11 H 2.134038 4.569913 5.306579 4.305430 2.458963 12 H 1.090409 2.631842 4.664385 5.012069 4.305430 13 S 4.069588 2.825011 2.825032 4.544739 5.800464 14 O 4.048468 3.605411 3.605329 4.524877 5.388926 15 O 5.181004 3.377018 3.377085 5.558590 7.064148 16 H 4.248538 2.748354 1.081841 3.710982 5.565236 17 H 4.661722 4.039848 1.081691 2.419644 4.749657 18 H 3.455572 1.081841 2.748355 4.958213 6.023001 19 H 2.689169 1.081691 4.039848 5.614115 5.928746 11 12 13 14 15 11 H 0.000000 12 H 2.492436 0.000000 13 S 5.800444 4.544691 0.000000 14 O 5.388954 4.524952 1.404315 0.000000 15 O 7.064112 5.558500 1.407260 2.649605 0.000000 16 H 6.023002 4.958213 2.694216 3.818799 2.803746 17 H 5.928746 5.614114 3.485038 4.131818 3.947820 18 H 5.565235 3.710982 2.694214 3.818868 2.803701 19 H 4.749657 2.419643 3.485001 4.131933 3.947715 16 17 18 19 16 H 0.000000 17 H 1.795560 0.000000 18 H 2.157291 3.777585 0.000000 19 H 3.777584 5.120363 1.795560 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7707265 0.6571255 0.6320759 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4319727273 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000347 0.000000 -0.000573 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784124342744E-02 A.U. after 12 cycles NFock= 11 Conv=0.41D-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=1.49D-02 Max=2.50D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.59D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.01D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.48D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.10D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.12D-09 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.74D-09 Max=1.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000661715 -0.000019710 -0.000957205 2 6 -0.000661660 0.000019586 -0.000957166 3 6 -0.000270007 0.000005251 -0.000233403 4 6 0.000115903 0.000007699 0.000497737 5 6 0.000115878 -0.000007640 0.000497752 6 6 -0.000270080 -0.000005279 -0.000233414 7 6 -0.001240445 0.000121427 -0.002079481 8 6 -0.001240293 -0.000121627 -0.002079365 9 1 -0.000021475 0.000000033 -0.000021337 10 1 0.000040787 -0.000001975 0.000091360 11 1 0.000040785 0.000001986 0.000091365 12 1 -0.000021485 -0.000000035 -0.000021337 13 16 0.002464105 0.000000031 0.003601813 14 8 0.001557107 0.000000061 0.001864686 15 8 0.000502441 0.000000228 0.000738035 16 1 -0.000100133 -0.000041082 -0.000144412 17 1 -0.000124776 -0.000021227 -0.000255596 18 1 -0.000100142 0.000041064 -0.000144419 19 1 -0.000124797 0.000021210 -0.000255613 ------------------------------------------------------------------- Cartesian Forces: Max 0.003601813 RMS 0.000850532 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002897607 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 = 0.24419 NET REACTION COORDINATE UP TO THIS POINT = 4.15111 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724325 -0.744129 -0.722541 2 6 0 -0.724345 0.744104 -0.722559 3 6 0 -1.865671 1.415981 -0.078203 4 6 0 -2.893907 0.728862 0.455230 5 6 0 -2.893882 -0.728920 0.455255 6 6 0 -1.865625 -1.416022 -0.078158 7 6 0 0.263527 -1.478584 -1.265601 8 6 0 0.263494 1.478573 -1.265624 9 1 0 -1.843156 2.506085 -0.067123 10 1 0 -3.746896 1.229403 0.911892 11 1 0 -3.746854 -1.229473 0.911936 12 1 0 -1.843075 -2.506125 -0.067043 13 16 0 1.911402 0.000008 0.524799 14 8 0 1.422527 0.000132 1.840985 15 8 0 3.121198 -0.000039 -0.193390 16 1 0 1.093557 1.075003 -1.829875 17 1 0 0.279801 2.559440 -1.230468 18 1 0 1.093573 -1.075004 -1.829872 19 1 0 0.279864 -2.559450 -1.230421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488233 0.000000 3 C 2.526642 1.472833 0.000000 4 C 2.874706 2.468687 1.346830 0.000000 5 C 2.468687 2.874706 2.437703 1.457782 0.000000 6 C 1.472833 2.526642 2.832003 2.437702 1.346830 7 C 1.345432 2.492213 3.784429 4.219415 3.673224 8 C 2.492213 1.345432 2.438694 3.673225 4.219416 9 H 3.499321 2.187673 1.090393 2.129660 3.441244 10 H 3.962593 3.470268 2.134036 1.089345 2.184303 11 H 3.470268 3.962593 3.393767 2.184303 1.089345 12 H 2.187672 3.499321 3.922187 3.441244 2.129660 13 S 3.009427 3.009442 4.078587 4.860768 4.860754 14 O 3.425575 3.425538 4.062038 4.591619 4.591640 15 O 3.952431 3.952463 5.185290 6.093725 6.093701 16 H 2.800022 2.154161 3.455669 4.608837 4.937168 17 H 3.489961 2.135820 2.690402 4.032991 4.871061 18 H 2.154161 2.800022 4.246231 4.937167 4.608837 19 H 2.135820 3.489961 4.662079 4.871061 4.032990 6 7 8 9 10 6 C 0.000000 7 C 2.438693 0.000000 8 C 3.784429 2.957156 0.000000 9 H 3.922187 4.663909 2.632519 0.000000 10 H 3.393767 5.306426 4.570218 2.492512 0.000000 11 H 2.134036 4.570217 5.306427 4.305464 2.458876 12 H 1.090393 2.632519 4.663909 5.012210 4.305464 13 S 4.078558 2.847325 2.847345 4.552747 5.803240 14 O 4.062087 3.630531 3.630449 4.537110 5.394188 15 O 5.185238 3.391462 3.391526 5.562500 7.064269 16 H 4.246231 2.743749 1.081782 3.712085 5.565170 17 H 4.662078 4.038209 1.081562 2.421398 4.751105 18 H 3.455669 1.081783 2.743750 4.955387 6.021437 19 H 2.690402 1.081562 4.038209 5.614278 5.929563 11 12 13 14 15 11 H 0.000000 12 H 2.492512 0.000000 13 S 5.803220 4.552700 0.000000 14 O 5.394216 4.537185 1.404045 0.000000 15 O 7.064233 5.562413 1.406912 2.650313 0.000000 16 H 6.021438 4.955387 2.714587 3.839112 2.818710 17 H 5.929563 5.614277 3.506249 4.158089 3.962322 18 H 5.565169 3.712085 2.714585 3.839182 2.818668 19 H 4.751105 2.421397 3.506214 4.158205 3.962221 16 17 18 19 16 H 0.000000 17 H 1.795840 0.000000 18 H 2.150007 3.772359 0.000000 19 H 3.772358 5.118890 1.795840 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7585924 0.6540532 0.6308960 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1230167475 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000336 0.000000 -0.000556 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.821270158917E-02 A.U. after 12 cycles NFock= 11 Conv=0.41D-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=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.94D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.46D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.07D-08 Max=4.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.05D-09 Max=9.81D-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 -0.000639680 -0.000015701 -0.000927445 2 6 -0.000639631 0.000015588 -0.000927411 3 6 -0.000268055 0.000003061 -0.000254226 4 6 0.000131095 0.000008608 0.000482844 5 6 0.000131072 -0.000008554 0.000482851 6 6 -0.000268124 -0.000003088 -0.000254242 7 6 -0.001113730 0.000119394 -0.001859909 8 6 -0.001113598 -0.000119573 -0.001859814 9 1 -0.000023003 -0.000000050 -0.000026261 10 1 0.000042465 -0.000002107 0.000088495 11 1 0.000042462 0.000002117 0.000088497 12 1 -0.000023013 0.000000048 -0.000026262 13 16 0.002118060 -0.000000017 0.003213026 14 8 0.001555318 0.000000074 0.001751909 15 8 0.000468990 0.000000230 0.000739308 16 1 -0.000092513 -0.000036231 -0.000135070 17 1 -0.000107787 -0.000018762 -0.000220602 18 1 -0.000092522 0.000036215 -0.000135076 19 1 -0.000107805 0.000018747 -0.000220615 ------------------------------------------------------------------- Cartesian Forces: Max 0.003213026 RMS 0.000772371 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000056 at pt 45 Maximum DWI gradient std dev = 0.002743735 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 = 0.24419 NET REACTION COORDINATE UP TO THIS POINT = 4.39530 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729176 -0.744161 -0.729572 2 6 0 -0.729196 0.744136 -0.729589 3 6 0 -1.867700 1.416065 -0.080232 4 6 0 -2.892897 0.728896 0.458920 5 6 0 -2.892873 -0.728953 0.458945 6 6 0 -1.867654 -1.416107 -0.080188 7 6 0 0.255382 -1.477722 -1.279317 8 6 0 0.255350 1.477709 -1.279339 9 1 0 -1.845323 2.506163 -0.069714 10 1 0 -3.743456 1.229363 0.920160 11 1 0 -3.743415 -1.229432 0.920204 12 1 0 -1.845243 -2.506204 -0.069633 13 16 0 1.917101 0.000008 0.533635 14 8 0 1.431516 0.000132 1.850835 15 8 0 3.123848 -0.000037 -0.189145 16 1 0 1.085587 1.071557 -1.841384 17 1 0 0.270626 2.558628 -1.249380 18 1 0 1.085603 -1.071560 -1.841381 19 1 0 0.270687 -2.558639 -1.249334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488297 0.000000 3 C 2.526748 1.472869 0.000000 4 C 2.874735 2.468682 1.346817 0.000000 5 C 2.468681 2.874735 2.437785 1.457849 0.000000 6 C 1.472869 2.526748 2.832172 2.437785 1.346817 7 C 1.345246 2.491635 3.784083 4.219277 3.673380 8 C 2.491635 1.345246 2.439057 3.673381 4.219277 9 H 3.499401 2.187674 1.090378 2.129681 3.441340 10 H 3.962612 3.470286 2.134035 1.089339 2.184310 11 H 3.470286 3.962613 3.393794 2.184310 1.089339 12 H 2.187674 3.499401 3.922347 3.441340 2.129681 13 S 3.025270 3.025284 4.087391 4.865485 4.865471 14 O 3.446892 3.446854 4.076605 4.600986 4.601007 15 O 3.961260 3.961290 5.189678 6.095290 6.095266 16 H 2.797557 2.153307 3.455755 4.608379 4.935737 17 H 3.489731 2.135933 2.691615 4.034115 4.871785 18 H 2.153307 2.797557 4.244045 4.935736 4.608378 19 H 2.135933 3.489731 4.662379 4.871785 4.034115 6 7 8 9 10 6 C 0.000000 7 C 2.439056 0.000000 8 C 3.784083 2.955431 0.000000 9 H 3.922347 4.663415 2.633200 0.000000 10 H 3.393794 5.306290 4.570550 2.492585 0.000000 11 H 2.134035 4.570549 5.306291 4.305503 2.458795 12 H 1.090378 2.633199 4.663415 5.012367 4.305503 13 S 4.087362 2.869109 2.869127 4.560776 5.805396 14 O 4.076654 3.655844 3.655761 4.550426 5.399769 15 O 5.189626 3.405895 3.405956 5.566684 7.064124 16 H 4.244045 2.739340 1.081733 3.713105 5.565132 17 H 4.662378 4.036490 1.081442 2.423140 4.752547 18 H 3.455755 1.081734 2.739340 4.952700 6.019980 19 H 2.691615 1.081442 4.036489 5.614377 5.930347 11 12 13 14 15 11 H 0.000000 12 H 2.492585 0.000000 13 S 5.805376 4.560730 0.000000 14 O 5.399797 4.550502 1.403855 0.000000 15 O 7.064090 5.566598 1.406645 2.650567 0.000000 16 H 6.019982 4.952700 2.735022 3.860064 2.834205 17 H 5.930347 5.614377 3.526551 4.183885 3.976398 18 H 5.565131 3.713105 2.735022 3.860134 2.834165 19 H 4.752547 2.423139 3.526518 4.184004 3.976301 16 17 18 19 16 H 0.000000 17 H 1.796110 0.000000 18 H 2.143118 3.767349 0.000000 19 H 3.767348 5.117268 1.796110 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7465610 0.6509882 0.6297115 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8139372260 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000328 0.000000 -0.000540 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.855251078139E-02 A.U. after 12 cycles NFock= 11 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=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.55D-05 Max=9.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.18D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.86D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.45D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.04D-08 Max=3.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.98D-09 Max=9.39D-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 -0.000612125 -0.000012629 -0.000889642 2 6 -0.000612081 0.000012526 -0.000889613 3 6 -0.000263689 0.000000281 -0.000266765 4 6 0.000141719 0.000009542 0.000461984 5 6 0.000141696 -0.000009492 0.000461984 6 6 -0.000263754 -0.000000306 -0.000266786 7 6 -0.001004846 0.000108484 -0.001666511 8 6 -0.001004730 -0.000108645 -0.001666432 9 1 -0.000024038 -0.000000252 -0.000029713 10 1 0.000043403 -0.000002215 0.000084554 11 1 0.000043400 0.000002225 0.000084555 12 1 -0.000024047 0.000000250 -0.000029715 13 16 0.001828871 -0.000000056 0.002879216 14 8 0.001534762 0.000000087 0.001641988 15 8 0.000434834 0.000000230 0.000724637 16 1 -0.000085296 -0.000030944 -0.000125729 17 1 -0.000094379 -0.000015947 -0.000191133 18 1 -0.000085303 0.000030929 -0.000125734 19 1 -0.000094396 0.000015933 -0.000191144 ------------------------------------------------------------------- Cartesian Forces: Max 0.002879216 RMS 0.000703863 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002712177 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 = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 4.63950 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734203 -0.744185 -0.736901 2 6 0 -0.734223 0.744159 -0.736918 3 6 0 -1.869842 1.416145 -0.082530 4 6 0 -2.891745 0.728926 0.462755 5 6 0 -2.891721 -0.728983 0.462780 6 6 0 -1.869797 -1.416187 -0.082485 7 6 0 0.247346 -1.476892 -1.292736 8 6 0 0.247315 1.476878 -1.292757 9 1 0 -1.847745 2.506244 -0.072819 10 1 0 -3.739726 1.229326 0.928777 11 1 0 -3.739684 -1.229395 0.928822 12 1 0 -1.847666 -2.506284 -0.072738 13 16 0 1.922489 0.000007 0.542283 14 8 0 1.441130 0.000133 1.860905 15 8 0 3.126511 -0.000036 -0.184648 16 1 0 1.077546 1.068381 -1.853027 17 1 0 0.261798 2.557813 -1.267296 18 1 0 1.077560 -1.068385 -1.853024 19 1 0 0.261857 -2.557826 -1.267251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488344 0.000000 3 C 2.526837 1.472895 0.000000 4 C 2.874755 2.468674 1.346808 0.000000 5 C 2.468673 2.874756 2.437862 1.457909 0.000000 6 C 1.472895 2.526837 2.832332 2.437862 1.346808 7 C 1.345084 2.491079 3.783748 4.219155 3.673547 8 C 2.491079 1.345084 2.439404 3.673547 4.219156 9 H 3.499467 2.187671 1.090366 2.129702 3.441430 10 H 3.962625 3.470299 2.134036 1.089334 2.184317 11 H 3.470299 3.962626 3.393821 2.184317 1.089334 12 H 2.187671 3.499467 3.922504 3.441430 2.129702 13 S 3.041076 3.041090 4.096048 4.869753 4.869739 14 O 3.469104 3.469066 4.092012 4.610831 4.610852 15 O 3.970372 3.970402 5.194183 6.096714 6.096691 16 H 2.795276 2.152515 3.455820 4.607965 4.934425 17 H 3.489488 2.136047 2.692761 4.035187 4.872460 18 H 2.152516 2.795276 4.242018 4.934424 4.607964 19 H 2.136048 3.489489 4.662634 4.872460 4.035187 6 7 8 9 10 6 C 0.000000 7 C 2.439403 0.000000 8 C 3.783748 2.953770 0.000000 9 H 3.922504 4.662936 2.633841 0.000000 10 H 3.393821 5.306174 4.570885 2.492650 0.000000 11 H 2.134036 4.570884 5.306174 4.305544 2.458721 12 H 1.090366 2.633841 4.662936 5.012528 4.305544 13 S 4.096019 2.890437 2.890454 4.568833 5.807002 14 O 4.092061 3.681328 3.681244 4.564710 5.405649 15 O 5.194133 3.420314 3.420373 5.571101 7.063728 16 H 4.242019 2.735246 1.081691 3.714016 5.565109 17 H 4.662633 4.034811 1.081332 2.424790 4.753925 18 H 3.455820 1.081691 2.735246 4.950203 6.018650 19 H 2.692761 1.081332 4.034811 5.614436 5.931082 11 12 13 14 15 11 H 0.000000 12 H 2.492650 0.000000 13 S 5.806982 4.568787 0.000000 14 O 5.405678 4.564787 1.403734 0.000000 15 O 7.063694 5.571017 1.406449 2.650433 0.000000 16 H 6.018651 4.950204 2.755514 3.881577 2.850134 17 H 5.931082 5.614435 3.546102 4.209299 3.990151 18 H 5.565109 3.714016 2.755515 3.881647 2.850096 19 H 4.753925 2.424790 3.546071 4.209418 3.990057 16 17 18 19 16 H 0.000000 17 H 1.796367 0.000000 18 H 2.136766 3.762693 0.000000 19 H 3.762692 5.115639 1.796367 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7346355 0.6479355 0.6285195 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5049523258 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000321 0.000000 -0.000525 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.886417700553E-02 A.U. after 12 cycles NFock= 11 Conv=0.38D-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=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.52D-05 Max=9.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.79D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.43D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.00D-08 Max=3.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.90D-09 Max=8.98D-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 -0.000581201 -0.000010301 -0.000846020 2 6 -0.000581161 0.000010207 -0.000845994 3 6 -0.000256911 -0.000002591 -0.000271369 4 6 0.000147698 0.000010416 0.000436077 5 6 0.000147674 -0.000010370 0.000436071 6 6 -0.000256974 0.000002567 -0.000271392 7 6 -0.000911303 0.000093933 -0.001497632 8 6 -0.000911200 -0.000094079 -0.001497566 9 1 -0.000024522 -0.000000524 -0.000031698 10 1 0.000043581 -0.000002299 0.000079741 11 1 0.000043578 0.000002308 0.000079742 12 1 -0.000024530 0.000000521 -0.000031700 13 16 0.001591139 -0.000000089 0.002595522 14 8 0.001498979 0.000000098 0.001535979 15 8 0.000399915 0.000000230 0.000696927 16 1 -0.000078688 -0.000025839 -0.000116841 17 1 -0.000083682 -0.000013200 -0.000166496 18 1 -0.000078695 0.000025825 -0.000116846 19 1 -0.000083697 0.000013187 -0.000166506 ------------------------------------------------------------------- Cartesian Forces: Max 0.002595522 RMS 0.000643804 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 45 Maximum DWI gradient std dev = 0.002805198 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 = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 4.88371 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739365 -0.744204 -0.744460 2 6 0 -0.739384 0.744177 -0.744477 3 6 0 -1.872078 1.416218 -0.085050 4 6 0 -2.890474 0.728952 0.466679 5 6 0 -2.890450 -0.729008 0.466704 6 6 0 -1.872034 -1.416260 -0.085006 7 6 0 0.239395 -1.476125 -1.305877 8 6 0 0.239364 1.476111 -1.305897 9 1 0 -1.850384 2.506322 -0.076347 10 1 0 -3.735757 1.229294 0.937629 11 1 0 -3.735716 -1.229362 0.937674 12 1 0 -1.850305 -2.506362 -0.076267 13 16 0 1.927617 0.000007 0.550781 14 8 0 1.451290 0.000134 1.871162 15 8 0 3.129158 -0.000034 -0.179982 16 1 0 1.069444 1.065503 -1.864773 17 1 0 0.253224 2.557037 -1.284328 18 1 0 1.069458 -1.065509 -1.864771 19 1 0 0.253282 -2.557052 -1.284285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488380 0.000000 3 C 2.526911 1.472915 0.000000 4 C 2.874772 2.468667 1.346799 0.000000 5 C 2.468667 2.874773 2.437931 1.457961 0.000000 6 C 1.472915 2.526912 2.832477 2.437931 1.346799 7 C 1.344942 2.490566 3.783435 4.219052 3.673711 8 C 2.490566 1.344942 2.439722 3.673712 4.219052 9 H 3.499522 2.187664 1.090355 2.129720 3.441512 10 H 3.962636 3.470313 2.134037 1.089330 2.184322 11 H 3.470313 3.962637 3.393847 2.184322 1.089330 12 H 2.187664 3.499522 3.922650 3.441512 2.129720 13 S 3.056844 3.056858 4.104585 4.873647 4.873634 14 O 3.492061 3.492023 4.108143 4.621111 4.621132 15 O 3.979686 3.979715 5.198764 6.097997 6.097975 16 H 2.793194 2.151784 3.455860 4.607590 4.933236 17 H 3.489253 2.136159 2.693816 4.036181 4.873079 18 H 2.151784 2.793194 4.240166 4.933235 4.607589 19 H 2.136159 3.489253 4.662852 4.873079 4.036181 6 7 8 9 10 6 C 0.000000 7 C 2.439722 0.000000 8 C 3.783436 2.952236 0.000000 9 H 3.922651 4.662489 2.634421 0.000000 10 H 3.393847 5.306076 4.571206 2.492705 0.000000 11 H 2.134037 4.571205 5.306077 4.305583 2.458656 12 H 1.090354 2.634421 4.662489 5.012684 4.305583 13 S 4.104557 2.911398 2.911415 4.576920 5.808150 14 O 4.108192 3.706967 3.706882 4.579828 5.411819 15 O 5.198715 3.434708 3.434764 5.575698 7.063099 16 H 4.240167 2.731524 1.081653 3.714811 5.565092 17 H 4.662852 4.033244 1.081231 2.426305 4.755205 18 H 3.455859 1.081653 2.731525 4.947920 6.017446 19 H 2.693816 1.081231 4.033244 5.614470 5.931758 11 12 13 14 15 11 H 0.000000 12 H 2.492705 0.000000 13 S 5.808130 4.576874 0.000000 14 O 5.411848 4.579906 1.403671 0.000000 15 O 7.063066 5.575616 1.406312 2.649987 0.000000 16 H 6.017448 4.947920 2.776084 3.903591 2.866412 17 H 5.931758 5.614469 3.565056 4.234411 4.003648 18 H 5.565091 3.714811 2.776086 3.903663 2.866377 19 H 4.755204 2.426305 3.565026 4.234532 4.003559 16 17 18 19 16 H 0.000000 17 H 1.796609 0.000000 18 H 2.131013 3.758457 0.000000 19 H 3.758456 5.114089 1.796609 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7228212 0.6448976 0.6273170 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1962913577 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000316 0.000000 -0.000512 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.915073808585E-02 A.U. after 12 cycles NFock= 11 Conv=0.37D-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=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=9.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.10D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.71D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.42D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.97D-08 Max=3.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=8.57D-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 -0.000548579 -0.000008566 -0.000798642 2 6 -0.000548541 0.000008479 -0.000798619 3 6 -0.000247919 -0.000005211 -0.000269067 4 6 0.000149284 0.000011132 0.000406349 5 6 0.000149260 -0.000011089 0.000406340 6 6 -0.000247979 0.000005189 -0.000269094 7 6 -0.000830847 0.000078983 -0.001351002 8 6 -0.000830754 -0.000079117 -0.001350944 9 1 -0.000024462 -0.000000813 -0.000032360 10 1 0.000043036 -0.000002354 0.000074301 11 1 0.000043034 0.000002362 0.000074301 12 1 -0.000024470 0.000000811 -0.000032364 13 16 0.001398531 -0.000000118 0.002356083 14 8 0.001451555 0.000000109 0.001434845 15 8 0.000364496 0.000000229 0.000659174 16 1 -0.000072786 -0.000021265 -0.000108649 17 1 -0.000075027 -0.000010749 -0.000145996 18 1 -0.000072792 0.000021253 -0.000108653 19 1 -0.000075040 0.000010738 -0.000146004 ------------------------------------------------------------------- Cartesian Forces: Max 0.002356083 RMS 0.000591031 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000050 at pt 45 Maximum DWI gradient std dev = 0.002998168 at pt 72 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 = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 5.12793 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.744629 -0.744218 -0.752187 2 6 0 -0.744647 0.744190 -0.752203 3 6 0 -1.874388 1.416282 -0.087744 4 6 0 -2.889114 0.728975 0.470636 5 6 0 -2.889091 -0.729031 0.470660 6 6 0 -1.874344 -1.416324 -0.087700 7 6 0 0.231504 -1.475437 -1.318769 8 6 0 0.231474 1.475421 -1.318789 9 1 0 -1.853195 2.506395 -0.080196 10 1 0 -3.731609 1.229266 0.946601 11 1 0 -3.731569 -1.229332 0.946645 12 1 0 -1.853118 -2.506436 -0.080116 13 16 0 1.932543 0.000006 0.559171 14 8 0 1.461921 0.000135 1.881575 15 8 0 3.131762 -0.000033 -0.175227 16 1 0 1.061279 1.062925 -1.876614 17 1 0 0.244832 2.556323 -1.300595 18 1 0 1.061292 -1.062932 -1.876612 19 1 0 0.244889 -2.556339 -1.300553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488408 0.000000 3 C 2.526974 1.472931 0.000000 4 C 2.874789 2.468664 1.346792 0.000000 5 C 2.468664 2.874789 2.437992 1.458006 0.000000 6 C 1.472931 2.526974 2.832606 2.437992 1.346792 7 C 1.344816 2.490103 3.783152 4.218964 3.673866 8 C 2.490102 1.344816 2.440005 3.673866 4.218964 9 H 3.499568 2.187656 1.090345 2.129733 3.441584 10 H 3.962647 3.470328 2.134038 1.089326 2.184327 11 H 3.470328 3.962647 3.393870 2.184327 1.089326 12 H 2.187656 3.499568 3.922783 3.441584 2.129733 13 S 3.072585 3.072598 4.113035 4.877255 4.877242 14 O 3.515626 3.515587 4.124881 4.631788 4.631810 15 O 3.989122 3.989150 5.203377 6.099142 6.099121 16 H 2.791309 2.151107 3.455873 4.607246 4.932162 17 H 3.489034 2.136266 2.694772 4.037088 4.873641 18 H 2.151107 2.791309 4.238487 4.932162 4.607245 19 H 2.136266 3.489034 4.663041 4.873641 4.037088 6 7 8 9 10 6 C 0.000000 7 C 2.440004 0.000000 8 C 3.783152 2.950857 0.000000 9 H 3.922783 4.662083 2.634932 0.000000 10 H 3.393870 5.305995 4.571501 2.492752 0.000000 11 H 2.134038 4.571500 5.305996 4.305618 2.458598 12 H 1.090345 2.634932 4.662082 5.012831 4.305618 13 S 4.113007 2.932085 2.932101 4.585040 5.808942 14 O 4.124932 3.732752 3.732666 4.595637 5.418274 15 O 5.203329 3.449058 3.449110 5.580413 7.062261 16 H 4.238487 2.728186 1.081618 3.715492 5.565069 17 H 4.663041 4.031823 1.081138 2.427671 4.756371 18 H 3.455873 1.081618 2.728186 4.945851 6.016362 19 H 2.694772 1.081138 4.031823 5.614490 5.932372 11 12 13 14 15 11 H 0.000000 12 H 2.492752 0.000000 13 S 5.808922 4.584994 0.000000 14 O 5.418303 4.595716 1.403653 0.000000 15 O 7.062229 5.580334 1.406223 2.649303 0.000000 16 H 6.016363 4.945852 2.796774 3.926070 2.882967 17 H 5.932372 5.614489 3.583553 4.259298 4.016936 18 H 5.565069 3.715492 2.796776 3.926142 2.882935 19 H 4.756371 2.427671 3.583525 4.259420 4.016851 16 17 18 19 16 H 0.000000 17 H 1.796836 0.000000 18 H 2.125858 3.754652 0.000000 19 H 3.754652 5.112662 1.796836 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7111235 0.6418740 0.6261015 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8881460100 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000314 0.000000 -0.000502 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.941482506295E-02 A.U. after 12 cycles NFock= 11 Conv=0.37D-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=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.44D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.64D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.40D-07 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.94D-08 Max=3.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.74D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000515495 -0.000007306 -0.000749366 2 6 -0.000515460 0.000007225 -0.000749344 3 6 -0.000237084 -0.000007392 -0.000261288 4 6 0.000146992 0.000011619 0.000374158 5 6 0.000146969 -0.000011581 0.000374146 6 6 -0.000237143 0.000007372 -0.000261316 7 6 -0.000761507 0.000065336 -0.001224044 8 6 -0.000761421 -0.000065458 -0.001223991 9 1 -0.000023921 -0.000001077 -0.000031938 10 1 0.000041853 -0.000002377 0.000068488 11 1 0.000041850 0.000002385 0.000068487 12 1 -0.000023929 0.000001075 -0.000031942 13 16 0.001244309 -0.000000142 0.002154615 14 8 0.001396001 0.000000118 0.001339398 15 8 0.000329059 0.000000228 0.000614370 16 1 -0.000067603 -0.000017358 -0.000101245 17 1 -0.000067925 -0.000008684 -0.000128966 18 1 -0.000067609 0.000017345 -0.000101249 19 1 -0.000067937 0.000008674 -0.000128974 ------------------------------------------------------------------- Cartesian Forces: Max 0.002154615 RMS 0.000544510 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 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 45 Maximum DWI gradient std dev = 0.003249718 at pt 72 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 5.37216 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.749966 -0.744229 -0.760022 2 6 0 -0.749984 0.744200 -0.760039 3 6 0 -1.876750 1.416337 -0.090563 4 6 0 -2.887696 0.728995 0.474572 5 6 0 -2.887673 -0.729051 0.474597 6 6 0 -1.876707 -1.416379 -0.090519 7 6 0 0.223651 -1.474827 -1.331447 8 6 0 0.223623 1.474810 -1.331467 9 1 0 -1.856131 2.506461 -0.084261 10 1 0 -3.727342 1.229241 0.955585 11 1 0 -3.727301 -1.229307 0.955629 12 1 0 -1.856054 -2.506502 -0.084182 13 16 0 1.937325 0.000006 0.567496 14 8 0 1.472951 0.000136 1.892124 15 8 0 3.134293 -0.000031 -0.170460 16 1 0 1.053038 1.060627 -1.888558 17 1 0 0.236564 2.555678 -1.316216 18 1 0 1.053050 -1.060636 -1.888557 19 1 0 0.236619 -2.555695 -1.316174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488429 0.000000 3 C 2.527027 1.472945 0.000000 4 C 2.874805 2.468665 1.346784 0.000000 5 C 2.468665 2.874806 2.438044 1.458046 0.000000 6 C 1.472945 2.527027 2.832717 2.438044 1.346784 7 C 1.344705 2.489690 3.782898 4.218889 3.674006 8 C 2.489690 1.344705 2.440252 3.674006 4.218889 9 H 3.499606 2.187647 1.090337 2.129743 3.441647 10 H 3.962658 3.470344 2.134038 1.089323 2.184330 11 H 3.470344 3.962659 3.393890 2.184330 1.089323 12 H 2.187647 3.499606 3.922899 3.441647 2.129743 13 S 3.088320 3.088334 4.121433 4.880665 4.880651 14 O 3.539677 3.539638 4.142121 4.642836 4.642858 15 O 3.998610 3.998636 5.207978 6.100156 6.100135 16 H 2.789610 2.150481 3.455861 4.606924 4.931192 17 H 3.488836 2.136367 2.695630 4.037907 4.874147 18 H 2.150481 2.789609 4.236970 4.931191 4.606923 19 H 2.136367 3.488837 4.663206 4.874147 4.037907 6 7 8 9 10 6 C 0.000000 7 C 2.440251 0.000000 8 C 3.782898 2.949637 0.000000 9 H 3.922899 4.661719 2.635375 0.000000 10 H 3.393890 5.305926 4.571765 2.492790 0.000000 11 H 2.134038 4.571764 5.305926 4.305648 2.458547 12 H 1.090337 2.635375 4.661719 5.012963 4.305648 13 S 4.121404 2.952592 2.952606 4.593192 5.809482 14 O 4.142173 3.758680 3.758593 4.612000 5.425021 15 O 5.207933 3.463344 3.463394 5.585183 7.061241 16 H 4.236970 2.725213 1.081586 3.716071 5.565035 17 H 4.663206 4.030555 1.081053 2.428890 4.757422 18 H 3.455861 1.081586 2.725213 4.943986 6.015383 19 H 2.695630 1.081053 4.030555 5.614502 5.932926 11 12 13 14 15 11 H 0.000000 12 H 2.492790 0.000000 13 S 5.809462 4.593146 0.000000 14 O 5.425051 4.612081 1.403667 0.000000 15 O 7.061209 5.585106 1.406169 2.648454 0.000000 16 H 6.015384 4.943987 2.817639 3.948990 2.899738 17 H 5.932927 5.614502 3.601725 4.284028 4.030042 18 H 5.565034 3.716071 2.817641 3.949063 2.899709 19 H 4.757422 2.428890 3.601697 4.284152 4.029962 16 17 18 19 16 H 0.000000 17 H 1.797048 0.000000 18 H 2.121264 3.751260 0.000000 19 H 3.751260 5.111373 1.797048 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6995472 0.6388630 0.6248702 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5806488849 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000313 0.000000 -0.000495 Rot= 1.000000 0.000000 -0.000087 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.965873961064E-02 A.U. after 11 cycles NFock= 10 Conv=0.65D-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=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=9.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.56D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.39D-07 Max=1.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.90D-08 Max=3.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.66D-09 Max=7.98D-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 -0.000482869 -0.000006421 -0.000699808 2 6 -0.000482833 0.000006347 -0.000699780 3 6 -0.000224916 -0.000009066 -0.000249613 4 6 0.000141525 0.000011849 0.000340858 5 6 0.000141501 -0.000011816 0.000340840 6 6 -0.000224970 0.000009046 -0.000249638 7 6 -0.000701584 0.000053658 -0.001114133 8 6 -0.000701510 -0.000053770 -0.001114094 9 1 -0.000022996 -0.000001287 -0.000030703 10 1 0.000040145 -0.000002370 0.000062539 11 1 0.000040143 0.000002375 0.000062538 12 1 -0.000023002 0.000001285 -0.000030706 13 16 0.001121812 -0.000000158 0.001984935 14 8 0.001335603 0.000000128 0.001250248 15 8 0.000294202 0.000000220 0.000565372 16 1 -0.000063097 -0.000014114 -0.000094621 17 1 -0.000062022 -0.000007004 -0.000114803 18 1 -0.000063103 0.000014105 -0.000094626 19 1 -0.000062028 0.000006995 -0.000114805 ------------------------------------------------------------------- Cartesian Forces: Max 0.001984935 RMS 0.000503376 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 45 Maximum DWI gradient std dev = 0.003518393 at pt 72 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 5.61639 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755353 -0.744238 -0.767918 2 6 0 -0.755371 0.744208 -0.767934 3 6 0 -1.879148 1.416384 -0.093462 4 6 0 -2.886250 0.729013 0.478441 5 6 0 -2.886227 -0.729068 0.478466 6 6 0 -1.879105 -1.416427 -0.093419 7 6 0 0.215816 -1.474294 -1.343947 8 6 0 0.215788 1.474275 -1.343966 9 1 0 -1.859146 2.506519 -0.088445 10 1 0 -3.723012 1.229219 0.964485 11 1 0 -3.722972 -1.229284 0.964529 12 1 0 -1.859070 -2.506561 -0.088366 13 16 0 1.942017 0.000005 0.575800 14 8 0 1.484321 0.000137 1.902788 15 8 0 3.136729 -0.000029 -0.165749 16 1 0 1.044702 1.058584 -1.900620 17 1 0 0.228372 2.555102 -1.331297 18 1 0 1.044714 -1.058594 -1.900619 19 1 0 0.228427 -2.555121 -1.331255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488446 0.000000 3 C 2.527072 1.472958 0.000000 4 C 2.874821 2.468669 1.346777 0.000000 5 C 2.468669 2.874822 2.438088 1.458081 0.000000 6 C 1.472958 2.527072 2.832811 2.438088 1.346777 7 C 1.344604 2.489326 3.782671 4.218823 3.674128 8 C 2.489326 1.344605 2.440464 3.674129 4.218824 9 H 3.499637 2.187639 1.090330 2.129749 3.441701 10 H 3.962670 3.470361 2.134039 1.089319 2.184333 11 H 3.470361 3.962670 3.393905 2.184333 1.089319 12 H 2.187639 3.499637 3.922999 3.441701 2.129749 13 S 3.104075 3.104088 4.129811 4.883963 4.883949 14 O 3.564113 3.564073 4.159770 4.654236 4.654258 15 O 4.008086 4.008112 5.212530 6.101046 6.101025 16 H 2.788078 2.149901 3.455827 4.606619 4.930310 17 H 3.488661 2.136461 2.696396 4.038642 4.874602 18 H 2.149901 2.788078 4.235599 4.930309 4.606618 19 H 2.136462 3.488661 4.663352 4.874602 4.038642 6 7 8 9 10 6 C 0.000000 7 C 2.440464 0.000000 8 C 3.782672 2.948569 0.000000 9 H 3.922999 4.661397 2.635756 0.000000 10 H 3.393905 5.305865 4.571996 2.492821 0.000000 11 H 2.134039 4.571995 5.305866 4.305674 2.458503 12 H 1.090330 2.635756 4.661397 5.013079 4.305674 13 S 4.129783 2.973004 2.973019 4.601377 5.809871 14 O 4.159823 3.784750 3.784662 4.628793 5.432069 15 O 5.212486 3.477548 3.477594 5.589948 7.060066 16 H 4.235600 2.722574 1.081555 3.716561 5.564984 17 H 4.663352 4.029436 1.080975 2.429973 4.758363 18 H 3.455827 1.081555 2.722574 4.942308 6.014493 19 H 2.696397 1.080975 4.029436 5.614510 5.933424 11 12 13 14 15 11 H 0.000000 12 H 2.492821 0.000000 13 S 5.809851 4.601331 0.000000 14 O 5.432100 4.628875 1.403703 0.000000 15 O 7.060035 5.589874 1.406141 2.647508 0.000000 16 H 6.014494 4.942308 2.838736 3.972340 2.916679 17 H 5.933424 5.614510 3.619685 4.308661 4.042986 18 H 5.564983 3.716561 2.838739 3.972414 2.916653 19 H 4.758363 2.429974 3.619657 4.308787 4.042910 16 17 18 19 16 H 0.000000 17 H 1.797246 0.000000 18 H 2.117178 3.748246 0.000000 19 H 3.748245 5.110223 1.797246 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6880961 0.6358617 0.6236204 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2738787641 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000313 0.000000 -0.000490 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.988452876732E-02 A.U. after 11 cycles NFock= 10 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=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.36D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.09D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.49D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.38D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.87D-08 Max=3.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.59D-09 Max=7.90D-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 -0.000451400 -0.000005815 -0.000651321 2 6 -0.000451372 0.000005747 -0.000651304 3 6 -0.000211917 -0.000010239 -0.000235492 4 6 0.000133621 0.000011800 0.000307631 5 6 0.000133600 -0.000011771 0.000307618 6 6 -0.000211965 0.000010217 -0.000235519 7 6 -0.000649619 0.000044031 -0.001018803 8 6 -0.000649550 -0.000044133 -0.001018763 9 1 -0.000021801 -0.000001428 -0.000028930 10 1 0.000038052 -0.000002332 0.000056669 11 1 0.000038048 0.000002338 0.000056668 12 1 -0.000021808 0.000001427 -0.000028933 13 16 0.001024768 -0.000000175 0.001841302 14 8 0.001273294 0.000000137 0.001167824 15 8 0.000260589 0.000000217 0.000514756 16 1 -0.000059204 -0.000011465 -0.000088725 17 1 -0.000057058 -0.000005664 -0.000102972 18 1 -0.000059208 0.000011454 -0.000088727 19 1 -0.000057069 0.000005655 -0.000102979 ------------------------------------------------------------------- Cartesian Forces: Max 0.001841302 RMS 0.000466926 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 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 45 Maximum DWI gradient std dev = 0.003772139 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 5.86062 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760773 -0.744244 -0.775831 2 6 0 -0.760790 0.744214 -0.775847 3 6 0 -1.881564 1.416423 -0.096404 4 6 0 -2.884804 0.729028 0.482202 5 6 0 -2.884782 -0.729083 0.482227 6 6 0 -1.881522 -1.416466 -0.096361 7 6 0 0.207980 -1.473829 -1.356297 8 6 0 0.207953 1.473809 -1.356316 9 1 0 -1.862198 2.506568 -0.092666 10 1 0 -3.718674 1.229199 0.973220 11 1 0 -3.718634 -1.229264 0.973263 12 1 0 -1.862123 -2.506610 -0.092588 13 16 0 1.946668 0.000004 0.584117 14 8 0 1.495981 0.000138 1.913553 15 8 0 3.139048 -0.000027 -0.161151 16 1 0 1.036254 1.056766 -1.912817 17 1 0 0.220222 2.554592 -1.345929 18 1 0 1.036265 -1.056778 -1.912816 19 1 0 0.220274 -2.554611 -1.345889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488458 0.000000 3 C 2.527109 1.472971 0.000000 4 C 2.874837 2.468674 1.346769 0.000000 5 C 2.468674 2.874838 2.438126 1.458111 0.000000 6 C 1.472971 2.527109 2.832890 2.438126 1.346769 7 C 1.344514 2.489006 3.782471 4.218765 3.674234 8 C 2.489006 1.344514 2.440646 3.674234 4.218765 9 H 3.499662 2.187631 1.090323 2.129752 3.441746 10 H 3.962680 3.470378 2.134038 1.089315 2.184335 11 H 3.470377 3.962681 3.393917 2.184335 1.089315 12 H 2.187631 3.499662 3.923084 3.441746 2.129752 13 S 3.119872 3.119885 4.138202 4.887227 4.887213 14 O 3.588848 3.588808 4.177751 4.665975 4.665999 15 O 4.017499 4.017522 5.216998 6.101821 6.101802 16 H 2.786697 2.149362 3.455774 4.606325 4.929504 17 H 3.488507 2.136550 2.697081 4.039299 4.875010 18 H 2.149362 2.786697 4.234360 4.929503 4.606324 19 H 2.136551 3.488507 4.663481 4.875010 4.039299 6 7 8 9 10 6 C 0.000000 7 C 2.440646 0.000000 8 C 3.782471 2.947638 0.000000 9 H 3.923084 4.661112 2.636082 0.000000 10 H 3.393917 5.305810 4.572195 2.492847 0.000000 11 H 2.134038 4.572195 5.305811 4.305694 2.458463 12 H 1.090323 2.636082 4.661112 5.013179 4.305694 13 S 4.138174 2.993398 2.993411 4.609594 5.810200 14 O 4.177805 3.810964 3.810875 4.645910 5.439435 15 O 5.216956 3.491651 3.491695 5.594656 7.058764 16 H 4.234361 2.720233 1.081527 3.716974 5.564915 17 H 4.663481 4.028453 1.080902 2.430935 4.759203 18 H 3.455773 1.081527 2.720233 4.940797 6.013679 19 H 2.697081 1.080902 4.028453 5.614517 5.933869 11 12 13 14 15 11 H 0.000000 12 H 2.492847 0.000000 13 S 5.810179 4.609549 0.000000 14 O 5.439466 4.645994 1.403752 0.000000 15 O 7.058734 5.594585 1.406128 2.646519 0.000000 16 H 6.013680 4.940797 2.860119 3.996113 2.933750 17 H 5.933869 5.614516 3.637529 4.333246 4.055777 18 H 5.564914 3.716974 2.860122 3.996187 2.933727 19 H 4.759203 2.430936 3.637502 4.333375 4.055705 16 17 18 19 16 H 0.000000 17 H 1.797429 0.000000 18 H 2.113545 3.745568 0.000000 19 H 3.745568 5.109203 1.797429 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6767743 0.6328670 0.6223491 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9678788745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000316 0.000000 -0.000488 Rot= 1.000000 0.000000 -0.000085 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100940445161E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-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=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.32D-05 Max=9.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.07D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.41D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.36D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.84D-08 Max=3.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.51D-09 Max=7.82D-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 -0.000421581 -0.000005433 -0.000604997 2 6 -0.000421555 0.000005369 -0.000604983 3 6 -0.000198668 -0.000010969 -0.000220218 4 6 0.000124071 0.000011527 0.000275491 5 6 0.000124051 -0.000011499 0.000275480 6 6 -0.000198721 0.000010950 -0.000220250 7 6 -0.000604397 0.000036257 -0.000935853 8 6 -0.000604325 -0.000036356 -0.000935804 9 1 -0.000020433 -0.000001503 -0.000026851 10 1 0.000035707 -0.000002267 0.000051045 11 1 0.000035702 0.000002274 0.000051042 12 1 -0.000020443 0.000001501 -0.000026857 13 16 0.000947658 -0.000000197 0.001718735 14 8 0.001211584 0.000000144 0.001092226 15 8 0.000228732 0.000000223 0.000464787 16 1 -0.000055841 -0.000009318 -0.000083463 17 1 -0.000052842 -0.000004604 -0.000093028 18 1 -0.000055845 0.000009306 -0.000083466 19 1 -0.000052855 0.000004597 -0.000093036 ------------------------------------------------------------------- Cartesian Forces: Max 0.001718735 RMS 0.000434599 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 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 = 0.003993016 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 6.10485 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.766210 -0.744249 -0.783730 2 6 0 -0.766227 0.744217 -0.783745 3 6 0 -1.883987 1.416456 -0.099357 4 6 0 -2.883384 0.729042 0.485823 5 6 0 -2.883362 -0.729096 0.485847 6 6 0 -1.883946 -1.416499 -0.099314 7 6 0 0.200130 -1.473426 -1.368524 8 6 0 0.200104 1.473405 -1.368542 9 1 0 -1.865255 2.506609 -0.096857 10 1 0 -3.714372 1.229182 0.981725 11 1 0 -3.714333 -1.229245 0.981768 12 1 0 -1.865181 -2.506652 -0.096780 13 16 0 1.951317 0.000003 0.592475 14 8 0 1.507894 0.000140 1.924409 15 8 0 3.141235 -0.000025 -0.156709 16 1 0 1.027678 1.055149 -1.925160 17 1 0 0.212085 2.554140 -1.360188 18 1 0 1.027689 -1.055162 -1.925160 19 1 0 0.212136 -2.554161 -1.360149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488466 0.000000 3 C 2.527140 1.472983 0.000000 4 C 2.874852 2.468681 1.346762 0.000000 5 C 2.468681 2.874853 2.438157 1.458139 0.000000 6 C 1.472983 2.527140 2.832954 2.438157 1.346762 7 C 1.344432 2.488726 3.782293 4.218712 3.674322 8 C 2.488726 1.344432 2.440801 3.674322 4.218712 9 H 3.499681 2.187624 1.090317 2.129753 3.441784 10 H 3.962690 3.470393 2.134038 1.089311 2.184336 11 H 3.470393 3.962691 3.393925 2.184336 1.089311 12 H 2.187624 3.499681 3.923153 3.441784 2.129753 13 S 3.135731 3.135743 4.146629 4.890523 4.890509 14 O 3.613818 3.613777 4.196003 4.678050 4.678074 15 O 4.026805 4.026827 5.221357 6.102493 6.102475 16 H 2.785450 2.148861 3.455705 4.606039 4.928765 17 H 3.488372 2.136633 2.697692 4.039885 4.875375 18 H 2.148861 2.785450 4.233239 4.928764 4.606039 19 H 2.136634 3.488372 4.663596 4.875375 4.039885 6 7 8 9 10 6 C 0.000000 7 C 2.440800 0.000000 8 C 3.782294 2.946831 0.000000 9 H 3.923153 4.660861 2.636361 0.000000 10 H 3.393925 5.305759 4.572364 2.492869 0.000000 11 H 2.134038 4.572364 5.305760 4.305709 2.458427 12 H 1.090317 2.636360 4.660861 5.013261 4.305709 13 S 4.146601 3.013830 3.013843 4.617843 5.810545 14 O 4.196058 3.837323 3.837232 4.663265 5.447134 15 O 5.221316 3.505640 3.505679 5.599262 7.057360 16 H 4.233239 2.718156 1.081500 3.717323 5.564828 17 H 4.663596 4.027593 1.080834 2.431790 4.759951 18 H 3.455705 1.081500 2.718156 4.939436 6.012932 19 H 2.697692 1.080834 4.027593 5.614522 5.934267 11 12 13 14 15 11 H 0.000000 12 H 2.492869 0.000000 13 S 5.810524 4.617797 0.000000 14 O 5.447166 4.663351 1.403806 0.000000 15 O 7.057332 5.599194 1.406123 2.645535 0.000000 16 H 6.012932 4.939436 2.881827 4.020302 2.950921 17 H 5.934267 5.614521 3.655331 4.357823 4.068421 18 H 5.564827 3.717323 2.881831 4.020378 2.950901 19 H 4.759951 2.431790 3.655304 4.357954 4.068354 16 17 18 19 16 H 0.000000 17 H 1.797599 0.000000 18 H 2.110311 3.743190 0.000000 19 H 3.743189 5.108302 1.797599 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6655866 0.6298761 0.6210539 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6626830401 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000319 0.000000 -0.000487 Rot= 1.000000 0.000000 -0.000084 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102889833473E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-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=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.27D-05 Max=9.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.34D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.35D-07 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.81D-08 Max=3.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.44D-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 -0.000393769 -0.000005213 -0.000561569 2 6 -0.000393738 0.000005151 -0.000561545 3 6 -0.000185673 -0.000011334 -0.000204885 4 6 0.000113607 0.000011073 0.000245244 5 6 0.000113585 -0.000011047 0.000245227 6 6 -0.000185728 0.000011316 -0.000204918 7 6 -0.000564885 0.000030060 -0.000863417 8 6 -0.000564812 -0.000030154 -0.000863370 9 1 -0.000019001 -0.000001517 -0.000024667 10 1 0.000033230 -0.000002185 0.000045781 11 1 0.000033226 0.000002190 0.000045779 12 1 -0.000019009 0.000001516 -0.000024671 13 16 0.000885714 -0.000000215 0.001613008 14 8 0.001152418 0.000000153 0.001023466 15 8 0.000199152 0.000000223 0.000417227 16 1 -0.000052926 -0.000007577 -0.000078739 17 1 -0.000049224 -0.000003768 -0.000084601 18 1 -0.000052931 0.000007567 -0.000078743 19 1 -0.000049235 0.000003761 -0.000084608 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613008 RMS 0.000405930 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 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 68 Maximum DWI gradient std dev = 0.004166375 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 6.34908 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.771655 -0.744252 -0.791588 2 6 0 -0.771672 0.744220 -0.791603 3 6 0 -1.886409 1.416482 -0.102301 4 6 0 -2.882011 0.729054 0.489280 5 6 0 -2.881989 -0.729108 0.489304 6 6 0 -1.886369 -1.416525 -0.102258 7 6 0 0.192255 -1.473077 -1.380643 8 6 0 0.192230 1.473055 -1.380660 9 1 0 -1.868290 2.506642 -0.100972 10 1 0 -3.710145 1.229166 0.989952 11 1 0 -3.710106 -1.229228 0.989995 12 1 0 -1.868218 -2.506685 -0.100895 13 16 0 1.955994 0.000002 0.600893 14 8 0 1.520033 0.000141 1.935345 15 8 0 3.143280 -0.000022 -0.152453 16 1 0 1.018965 1.053708 -1.937656 17 1 0 0.203943 2.553743 -1.374130 18 1 0 1.018975 -1.053723 -1.937657 19 1 0 0.203992 -2.553765 -1.374092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488472 0.000000 3 C 2.527165 1.472995 0.000000 4 C 2.874866 2.468689 1.346754 0.000000 5 C 2.468689 2.874867 2.438182 1.458163 0.000000 6 C 1.472995 2.527165 2.833006 2.438182 1.346754 7 C 1.344357 2.488479 3.782136 4.218662 3.674394 8 C 2.488479 1.344357 2.440931 3.674394 4.218662 9 H 3.499696 2.187619 1.090312 2.129752 3.441815 10 H 3.962699 3.470409 2.134037 1.089307 2.184337 11 H 3.470408 3.962699 3.393930 2.184337 1.089307 12 H 2.187619 3.499696 3.923209 3.441815 2.129752 13 S 3.151664 3.151677 4.155112 4.893901 4.893888 14 O 3.638972 3.638929 4.214483 4.690460 4.690484 15 O 4.035974 4.035995 5.225588 6.103074 6.103056 16 H 2.784323 2.148395 3.455624 4.605761 4.928085 17 H 3.488254 2.136711 2.698237 4.040408 4.875702 18 H 2.148395 2.784323 4.232222 4.928084 4.605761 19 H 2.136711 3.488254 4.663699 4.875702 4.040408 6 7 8 9 10 6 C 0.000000 7 C 2.440931 0.000000 8 C 3.782136 2.946132 0.000000 9 H 3.923209 4.660641 2.636598 0.000000 10 H 3.393930 5.305711 4.572506 2.492888 0.000000 11 H 2.134037 4.572506 5.305711 4.305720 2.458394 12 H 1.090312 2.636598 4.660641 5.013327 4.305720 13 S 4.155084 3.034340 3.034353 4.626122 5.810967 14 O 4.214539 3.863825 3.863732 4.680797 5.455183 15 O 5.225549 3.519501 3.519537 5.603735 7.055879 16 H 4.232222 2.716314 1.081475 3.717616 5.564724 17 H 4.663698 4.026842 1.080771 2.432550 4.760616 18 H 3.455623 1.081475 2.716314 4.938209 6.012242 19 H 2.698237 1.080771 4.026842 5.614526 5.934622 11 12 13 14 15 11 H 0.000000 12 H 2.492888 0.000000 13 S 5.810947 4.626076 0.000000 14 O 5.455217 4.680886 1.403860 0.000000 15 O 7.055851 5.603671 1.406122 2.644585 0.000000 16 H 6.012242 4.938210 2.903886 4.044899 2.968166 17 H 5.934622 5.614526 3.673145 4.382419 4.080921 18 H 5.564724 3.717616 2.903890 4.044976 2.968150 19 H 4.760616 2.432550 3.673119 4.382553 4.080860 16 17 18 19 16 H 0.000000 17 H 1.797756 0.000000 18 H 2.107432 3.741076 0.000000 19 H 3.741076 5.107507 1.797756 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6545391 0.6268867 0.6197323 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3583317446 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000323 0.000000 -0.000488 Rot= 1.000000 0.000000 -0.000083 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104709073010E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-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=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.23D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.28D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.33D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.77D-08 Max=3.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.37D-09 Max=7.67D-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 -0.000368202 -0.000005107 -0.000521577 2 6 -0.000368173 0.000005049 -0.000521555 3 6 -0.000173306 -0.000011418 -0.000190169 4 6 0.000102819 0.000010490 0.000217362 5 6 0.000102796 -0.000010466 0.000217344 6 6 -0.000173361 0.000011401 -0.000190203 7 6 -0.000530212 0.000025150 -0.000799911 8 6 -0.000530140 -0.000025238 -0.000799863 9 1 -0.000017581 -0.000001488 -0.000022519 10 1 0.000030741 -0.000002087 0.000040968 11 1 0.000030738 0.000002092 0.000040966 12 1 -0.000017589 0.000001487 -0.000022524 13 16 0.000835154 -0.000000232 0.001520822 14 8 0.001097165 0.000000163 0.000961284 15 8 0.000172139 0.000000223 0.000373343 16 1 -0.000050394 -0.000006167 -0.000074473 17 1 -0.000046093 -0.000003105 -0.000077405 18 1 -0.000050399 0.000006158 -0.000074478 19 1 -0.000046103 0.000003098 -0.000077412 ------------------------------------------------------------------- Cartesian Forces: Max 0.001520822 RMS 0.000380523 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 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 68 Maximum DWI gradient std dev = 0.004294418 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 6.59331 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.777099 -0.744253 -0.799388 2 6 0 -0.777115 0.744220 -0.799402 3 6 0 -1.888824 1.416502 -0.105219 4 6 0 -2.880701 0.729065 0.492558 5 6 0 -2.880680 -0.729119 0.492581 6 6 0 -1.888784 -1.416545 -0.105178 7 6 0 0.184352 -1.472777 -1.392665 8 6 0 0.184328 1.472753 -1.392682 9 1 0 -1.871287 2.506668 -0.104978 10 1 0 -3.706020 1.229151 0.997871 11 1 0 -3.705983 -1.229213 0.997913 12 1 0 -1.871216 -2.506710 -0.104902 13 16 0 1.960719 0.000001 0.609381 14 8 0 1.532379 0.000143 1.946352 15 8 0 3.145178 -0.000020 -0.148400 16 1 0 1.010111 1.052425 -1.950304 17 1 0 0.195784 2.553393 -1.387794 18 1 0 1.010119 -1.052441 -1.950305 19 1 0 0.195832 -2.553416 -1.387757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527185 1.473007 0.000000 4 C 2.874880 2.468697 1.346747 0.000000 5 C 2.468697 2.874880 2.438203 1.458184 0.000000 6 C 1.473006 2.527185 2.833047 2.438203 1.346747 7 C 1.344288 2.488263 3.781997 4.218616 3.674452 8 C 2.488263 1.344288 2.441041 3.674452 4.218616 9 H 3.499706 2.187614 1.090307 2.129750 3.441840 10 H 3.962707 3.470423 2.134037 1.089302 2.184337 11 H 3.470423 3.962707 3.393932 2.184337 1.089302 12 H 2.187614 3.499706 3.923252 3.441840 2.129750 13 S 3.167679 3.167691 4.163665 4.897401 4.897387 14 O 3.664274 3.664230 4.233160 4.703203 4.703229 15 O 4.044987 4.045007 5.229681 6.103574 6.103557 16 H 2.783304 2.147962 3.455533 4.605492 4.927457 17 H 3.488150 2.136783 2.698723 4.040873 4.875995 18 H 2.147962 2.783303 4.231299 4.927457 4.605491 19 H 2.136783 3.488151 4.663790 4.875995 4.040873 6 7 8 9 10 6 C 0.000000 7 C 2.441040 0.000000 8 C 3.781997 2.945529 0.000000 9 H 3.923252 4.660447 2.636800 0.000000 10 H 3.393932 5.305664 4.572624 2.492904 0.000000 11 H 2.134037 4.572624 5.305664 4.305726 2.458364 12 H 1.090307 2.636799 4.660447 5.013378 4.305726 13 S 4.163637 3.054954 3.054966 4.634432 5.811512 14 O 4.233218 3.890464 3.890369 4.698463 5.463598 15 O 5.229645 3.533228 3.533260 5.608055 7.054340 16 H 4.231300 2.714679 1.081451 3.717863 5.564608 17 H 4.663790 4.026188 1.080712 2.433225 4.761207 18 H 3.455533 1.081451 2.714679 4.937103 6.011604 19 H 2.698724 1.080712 4.026188 5.614530 5.934938 11 12 13 14 15 11 H 0.000000 12 H 2.492904 0.000000 13 S 5.811491 4.634385 0.000000 14 O 5.463632 4.698555 1.403912 0.000000 15 O 7.054314 5.607994 1.406120 2.643692 0.000000 16 H 6.011605 4.937104 2.926301 4.069888 2.985467 17 H 5.934938 5.614530 3.691004 4.407051 4.093279 18 H 5.564607 3.717863 2.926306 4.069967 2.985453 19 H 4.761207 2.433225 3.690978 4.407188 4.093224 16 17 18 19 16 H 0.000000 17 H 1.797901 0.000000 18 H 2.104866 3.739198 0.000000 19 H 3.739198 5.106809 1.797901 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6436391 0.6238973 0.6183822 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0548821238 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000328 0.000000 -0.000489 Rot= 1.000000 0.000000 -0.000082 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106412517806E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-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=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.19D-05 Max=9.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.21D-07 Max=6.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.32D-07 Max=1.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.74D-08 Max=3.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.30D-09 Max=7.60D-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 -0.000344990 -0.000005072 -0.000485268 2 6 -0.000344961 0.000005017 -0.000485245 3 6 -0.000161854 -0.000011297 -0.000176568 4 6 0.000092197 0.000009826 0.000192142 5 6 0.000092175 -0.000009804 0.000192123 6 6 -0.000161907 0.000011281 -0.000176601 7 6 -0.000499680 0.000021267 -0.000744052 8 6 -0.000499608 -0.000021350 -0.000744003 9 1 -0.000016231 -0.000001431 -0.000020503 10 1 0.000028331 -0.000001982 0.000036644 11 1 0.000028327 0.000001986 0.000036641 12 1 -0.000016239 0.000001430 -0.000020508 13 16 0.000793042 -0.000000250 0.001439606 14 8 0.001046630 0.000000173 0.000905323 15 8 0.000147850 0.000000224 0.000333895 16 1 -0.000048175 -0.000005024 -0.000070591 17 1 -0.000043358 -0.000002580 -0.000071217 18 1 -0.000048181 0.000005015 -0.000070595 19 1 -0.000043368 0.000002573 -0.000071224 ------------------------------------------------------------------- Cartesian Forces: Max 0.001439606 RMS 0.000358027 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 68 Maximum DWI gradient std dev = 0.004380582 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 6.83754 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.782538 -0.744254 -0.807117 2 6 0 -0.782553 0.744220 -0.807132 3 6 0 -1.891229 1.416517 -0.108106 4 6 0 -2.879467 0.729075 0.495648 5 6 0 -2.879446 -0.729128 0.495671 6 6 0 -1.891190 -1.416561 -0.108065 7 6 0 0.176417 -1.472518 -1.404596 8 6 0 0.176394 1.472492 -1.404612 9 1 0 -1.874235 2.506686 -0.108859 10 1 0 -3.702019 1.229138 1.005466 11 1 0 -3.701981 -1.229199 1.005508 12 1 0 -1.874166 -2.506730 -0.108785 13 16 0 1.965503 -0.000001 0.617942 14 8 0 1.544920 0.000146 1.957423 15 8 0 3.146928 -0.000017 -0.144554 16 1 0 1.001115 1.051281 -1.963095 17 1 0 0.187605 2.553085 -1.401209 18 1 0 1.001122 -1.051299 -1.963097 19 1 0 0.187651 -2.553110 -1.401174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527201 1.473018 0.000000 4 C 2.874892 2.468706 1.346740 0.000000 5 C 2.468706 2.874893 2.438219 1.458203 0.000000 6 C 1.473018 2.527201 2.833078 2.438219 1.346740 7 C 1.344226 2.488074 3.781874 4.218573 3.674499 8 C 2.488074 1.344226 2.441132 3.674499 4.218574 9 H 3.499711 2.187611 1.090302 2.129747 3.441860 10 H 3.962714 3.470437 2.134036 1.089297 2.184336 11 H 3.470437 3.962714 3.393931 2.184336 1.089297 12 H 2.187611 3.499711 3.923284 3.441860 2.129747 13 S 3.183777 3.183789 4.172296 4.901045 4.901031 14 O 3.689698 3.689653 4.252016 4.716283 4.716309 15 O 4.053835 4.053853 5.233634 6.104004 6.103988 16 H 2.782381 2.147559 3.455436 4.605231 4.926879 17 H 3.488060 2.136850 2.699158 4.041288 4.876257 18 H 2.147559 2.782381 4.230462 4.926879 4.605230 19 H 2.136850 3.488060 4.663872 4.876257 4.041288 6 7 8 9 10 6 C 0.000000 7 C 2.441132 0.000000 8 C 3.781874 2.945010 0.000000 9 H 3.923284 4.660276 2.636970 0.000000 10 H 3.393931 5.305620 4.572721 2.492918 0.000000 11 H 2.134037 4.572721 5.305620 4.305729 2.458336 12 H 1.090302 2.636970 4.660276 5.013416 4.305729 13 S 4.172267 3.075678 3.075690 4.642770 5.812208 14 O 4.252076 3.917232 3.917135 4.716237 5.472386 15 O 5.233600 3.546816 3.546844 5.612211 7.052761 16 H 4.230462 2.713228 1.081429 3.718069 5.564481 17 H 4.663872 4.025620 1.080656 2.433825 4.761732 18 H 3.455436 1.081429 2.713228 4.936106 6.011014 19 H 2.699158 1.080656 4.025620 5.614534 5.935220 11 12 13 14 15 11 H 0.000000 12 H 2.492918 0.000000 13 S 5.812187 4.642723 0.000000 14 O 5.472422 4.716332 1.403959 0.000000 15 O 7.052736 5.612154 1.406117 2.642865 0.000000 16 H 6.011015 4.936106 2.949066 4.095250 3.002804 17 H 5.935220 5.614533 3.708927 4.431728 4.105497 18 H 5.564481 3.718069 2.949071 4.095330 3.002795 19 H 4.761732 2.433826 3.708902 4.431869 4.105448 16 17 18 19 16 H 0.000000 17 H 1.798035 0.000000 18 H 2.102580 3.737528 0.000000 19 H 3.737528 5.106195 1.798035 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6328943 0.6209070 0.6170020 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7524110633 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000333 0.000000 -0.000491 Rot= 1.000000 0.000000 -0.000081 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108013258592E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-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=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.15D-05 Max=9.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.15D-07 Max=6.43D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.31D-07 Max=1.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.71D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.23D-09 Max=7.57D-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 -0.000324133 -0.000005083 -0.000452673 2 6 -0.000324104 0.000005030 -0.000452648 3 6 -0.000151487 -0.000011039 -0.000164329 4 6 0.000082110 0.000009145 0.000169684 5 6 0.000082088 -0.000009126 0.000169666 6 6 -0.000151540 0.000011024 -0.000164364 7 6 -0.000472687 0.000018211 -0.000694800 8 6 -0.000472614 -0.000018290 -0.000694748 9 1 -0.000014992 -0.000001357 -0.000018682 10 1 0.000026056 -0.000001875 0.000032808 11 1 0.000026052 0.000001879 0.000032806 12 1 -0.000015000 0.000001356 -0.000018686 13 16 0.000757195 -0.000000270 0.001367499 14 8 0.001001134 0.000000183 0.000855063 15 8 0.000126295 0.000000227 0.000299184 16 1 -0.000046226 -0.000004094 -0.000067033 17 1 -0.000040953 -0.000002158 -0.000065852 18 1 -0.000046231 0.000004085 -0.000067038 19 1 -0.000040963 0.000002151 -0.000065859 ------------------------------------------------------------------- Cartesian Forces: Max 0.001367499 RMS 0.000338119 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 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 35 Maximum DWI gradient std dev = 0.004436575 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 7.08178 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.787969 -0.744253 -0.814771 2 6 0 -0.787984 0.744218 -0.814786 3 6 0 -1.893625 1.416528 -0.110957 4 6 0 -2.878314 0.729083 0.498551 5 6 0 -2.878293 -0.729136 0.498574 6 6 0 -1.893588 -1.416572 -0.110917 7 6 0 0.168452 -1.472295 -1.416437 8 6 0 0.168430 1.472269 -1.416452 9 1 0 -1.877132 2.506699 -0.112612 10 1 0 -3.698151 1.229125 1.012733 11 1 0 -3.698114 -1.229185 1.012774 12 1 0 -1.877064 -2.506743 -0.112539 13 16 0 1.970352 -0.000003 0.626574 14 8 0 1.557651 0.000148 1.968548 15 8 0 3.148534 -0.000014 -0.140911 16 1 0 0.991984 1.050261 -1.976015 17 1 0 0.179403 2.552815 -1.414395 18 1 0 0.991990 -1.050281 -1.976018 19 1 0 0.179447 -2.552841 -1.414361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488470 0.000000 3 C 2.527212 1.473030 0.000000 4 C 2.874905 2.468716 1.346734 0.000000 5 C 2.468716 2.874905 2.438232 1.458219 0.000000 6 C 1.473030 2.527213 2.833100 2.438232 1.346734 7 C 1.344168 2.487908 3.781764 4.218534 3.674535 8 C 2.487908 1.344168 2.441208 3.674535 4.218534 9 H 3.499713 2.187609 1.090297 2.129743 3.441875 10 H 3.962720 3.470451 2.134036 1.089292 2.184334 11 H 3.470451 3.962720 3.393929 2.184334 1.089292 12 H 2.187609 3.499713 3.923306 3.441875 2.129743 13 S 3.199956 3.199969 4.181008 4.904846 4.904832 14 O 3.715229 3.715183 4.271039 4.729696 4.729723 15 O 4.062516 4.062532 5.237448 6.104375 6.104360 16 H 2.781546 2.147185 3.455334 4.604980 4.926347 17 H 3.487981 2.136912 2.699546 4.041658 4.876491 18 H 2.147185 2.781546 4.229702 4.926346 4.604979 19 H 2.136912 3.487981 4.663945 4.876491 4.041658 6 7 8 9 10 6 C 0.000000 7 C 2.441208 0.000000 8 C 3.781764 2.944564 0.000000 9 H 3.923306 4.660126 2.637114 0.000000 10 H 3.393929 5.305578 4.572801 2.492931 0.000000 11 H 2.134036 4.572800 5.305578 4.305729 2.458311 12 H 1.090297 2.637114 4.660125 5.013442 4.305729 13 S 4.180979 3.096512 3.096524 4.651138 5.813072 14 O 4.271102 3.944121 3.944020 4.734106 5.481552 15 O 5.237416 3.560263 3.560287 5.616203 7.051154 16 H 4.229702 2.711941 1.081408 3.718240 5.564348 17 H 4.663945 4.025126 1.080604 2.434359 4.762198 18 H 3.455334 1.081408 2.711941 4.935206 6.010470 19 H 2.699546 1.080604 4.025126 5.614536 5.935472 11 12 13 14 15 11 H 0.000000 12 H 2.492931 0.000000 13 S 5.813050 4.651091 0.000000 14 O 5.481590 4.734204 1.404000 0.000000 15 O 7.051131 5.616150 1.406110 2.642106 0.000000 16 H 6.010471 4.935206 2.972159 4.120958 3.020164 17 H 5.935471 5.614536 3.726920 4.456453 4.117576 18 H 5.564348 3.718240 2.972164 4.121040 3.020159 19 H 4.762198 2.434359 3.726894 4.456599 4.117533 16 17 18 19 16 H 0.000000 17 H 1.798158 0.000000 18 H 2.100542 3.736043 0.000000 19 H 3.736043 5.105656 1.798158 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6223125 0.6179157 0.6155906 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4510103196 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000338 0.000000 -0.000493 Rot= 1.000000 0.000000 -0.000080 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109523103509E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-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=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.11D-05 Max=9.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.29D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.68D-08 Max=3.34D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.17D-09 Max=7.53D-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 -0.000305549 -0.000005118 -0.000423661 2 6 -0.000305520 0.000005068 -0.000423636 3 6 -0.000142266 -0.000010702 -0.000153537 4 6 0.000072791 0.000008482 0.000149922 5 6 0.000072769 -0.000008465 0.000149903 6 6 -0.000142318 0.000010687 -0.000153573 7 6 -0.000448744 0.000015806 -0.000651258 8 6 -0.000448670 -0.000015881 -0.000651204 9 1 -0.000013884 -0.000001279 -0.000017076 10 1 0.000023962 -0.000001769 0.000029446 11 1 0.000023958 0.000001772 0.000029443 12 1 -0.000013891 0.000001278 -0.000017081 13 16 0.000726059 -0.000000291 0.001303067 14 8 0.000960599 0.000000195 0.000809970 15 8 0.000107357 0.000000231 0.000269156 16 1 -0.000044498 -0.000003337 -0.000063755 17 1 -0.000038821 -0.000001819 -0.000061179 18 1 -0.000044503 0.000003329 -0.000063760 19 1 -0.000038831 0.000001812 -0.000061186 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303067 RMS 0.000320500 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 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 35 Maximum DWI gradient std dev = 0.004475049 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 7.32601 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.793393 -0.744250 -0.822348 2 6 0 -0.793407 0.744215 -0.822361 3 6 0 -1.896014 1.416535 -0.113774 4 6 0 -2.877247 0.729091 0.501270 5 6 0 -2.877226 -0.729143 0.501292 6 6 0 -1.895977 -1.416579 -0.113735 7 6 0 0.160459 -1.472104 -1.428189 8 6 0 0.160438 1.472076 -1.428202 9 1 0 -1.879978 2.506707 -0.116241 10 1 0 -3.694421 1.229114 1.019680 11 1 0 -3.694385 -1.229173 1.019721 12 1 0 -1.879912 -2.506751 -0.116169 13 16 0 1.975266 -0.000005 0.635271 14 8 0 1.570566 0.000151 1.979718 15 8 0 3.150002 -0.000011 -0.137461 16 1 0 0.982726 1.049351 -1.989047 17 1 0 0.171182 2.552578 -1.427366 18 1 0 0.982731 -1.049373 -1.989051 19 1 0 0.171223 -2.552605 -1.427334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488465 0.000000 3 C 2.527220 1.473042 0.000000 4 C 2.874916 2.468727 1.346728 0.000000 5 C 2.468727 2.874917 2.438241 1.458234 0.000000 6 C 1.473042 2.527221 2.833114 2.438241 1.346728 7 C 1.344116 2.487761 3.781667 4.218498 3.674564 8 C 2.487761 1.344116 2.441271 3.674564 4.218498 9 H 3.499712 2.187607 1.090293 2.129738 3.441886 10 H 3.962726 3.470465 2.134037 1.089287 2.184332 11 H 3.470465 3.962726 3.393924 2.184332 1.089287 12 H 2.187607 3.499711 3.923320 3.441886 2.129738 13 S 3.216212 3.216225 4.189804 4.908810 4.908795 14 O 3.740857 3.740809 4.290226 4.743438 4.743466 15 O 4.071035 4.071049 5.241130 6.104694 6.104681 16 H 2.780790 2.146838 3.455230 4.604740 4.925857 17 H 3.487911 2.136970 2.699892 4.041987 4.876701 18 H 2.146838 2.780789 4.229012 4.925856 4.604740 19 H 2.136970 3.487911 4.664010 4.876701 4.041987 6 7 8 9 10 6 C 0.000000 7 C 2.441270 0.000000 8 C 3.781667 2.944180 0.000000 9 H 3.923320 4.659993 2.637235 0.000000 10 H 3.393924 5.305538 4.572866 2.492943 0.000000 11 H 2.134037 4.572865 5.305539 4.305727 2.458287 12 H 1.090293 2.637234 4.659993 5.013459 4.305727 13 S 4.189775 3.117446 3.117458 4.659537 5.814108 14 O 4.290291 3.971117 3.971013 4.752066 5.491094 15 O 5.241101 3.573571 3.573590 5.620035 7.049529 16 H 4.229012 2.710798 1.081388 3.718382 5.564212 17 H 4.664009 4.024696 1.080555 2.434833 4.762612 18 H 3.455230 1.081388 2.710797 4.934393 6.009968 19 H 2.699892 1.080555 4.024696 5.614538 5.935696 11 12 13 14 15 11 H 0.000000 12 H 2.492943 0.000000 13 S 5.814086 4.659489 0.000000 14 O 5.491134 4.752168 1.404037 0.000000 15 O 7.049507 5.619986 1.406101 2.641413 0.000000 16 H 6.009969 4.934393 2.995551 4.146984 3.037535 17 H 5.935696 5.614538 3.744979 4.481225 4.129520 18 H 5.564212 3.718382 2.995557 4.147069 3.037534 19 H 4.762613 2.434834 3.744953 4.481376 4.129484 16 17 18 19 16 H 0.000000 17 H 1.798271 0.000000 18 H 2.098724 3.734722 0.000000 19 H 3.734722 5.105183 1.798271 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6119006 0.6149234 0.6141474 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1507824110 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000343 0.000000 -0.000495 Rot= 1.000000 0.000000 -0.000078 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110952562432E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-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=1.48D-02 Max=2.54D-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=1.16D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.07D-05 Max=9.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.08D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.28D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.65D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.10D-09 Max=7.49D-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 -0.000289079 -0.000005156 -0.000397974 2 6 -0.000289044 0.000005105 -0.000397938 3 6 -0.000134182 -0.000010327 -0.000144163 4 6 0.000064370 0.000007865 0.000132686 5 6 0.000064348 -0.000007850 0.000132664 6 6 -0.000134229 0.000010312 -0.000144192 7 6 -0.000427427 0.000013918 -0.000612674 8 6 -0.000427362 -0.000013985 -0.000612630 9 1 -0.000012911 -0.000001201 -0.000015686 10 1 0.000022073 -0.000001671 0.000026517 11 1 0.000022070 0.000001672 0.000026515 12 1 -0.000012916 0.000001200 -0.000015688 13 16 0.000698529 -0.000000312 0.001245213 14 8 0.000924687 0.000000210 0.000769464 15 8 0.000090828 0.000000233 0.000243512 16 1 -0.000042950 -0.000002720 -0.000060723 17 1 -0.000036921 -0.000001545 -0.000057085 18 1 -0.000042956 0.000002714 -0.000060729 19 1 -0.000036927 0.000001539 -0.000057090 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245213 RMS 0.000304885 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 35 Maximum DWI gradient std dev = 0.004507917 at pt 71 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 7.57024 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.798809 -0.744247 -0.829847 2 6 0 -0.798823 0.744210 -0.829861 3 6 0 -1.898399 1.416539 -0.116562 4 6 0 -2.876264 0.729097 0.503813 5 6 0 -2.876244 -0.729149 0.503835 6 6 0 -1.898363 -1.416583 -0.116523 7 6 0 0.152442 -1.471940 -1.439849 8 6 0 0.152423 1.471910 -1.439862 9 1 0 -1.882779 2.506711 -0.119756 10 1 0 -3.690828 1.229103 1.026320 11 1 0 -3.690793 -1.229162 1.026361 12 1 0 -1.882715 -2.506755 -0.119685 13 16 0 1.980241 -0.000007 0.644027 14 8 0 1.583663 0.000154 1.990926 15 8 0 3.151340 -0.000007 -0.134186 16 1 0 0.973353 1.048539 -2.002169 17 1 0 0.162945 2.552369 -1.440132 18 1 0 0.973357 -1.048562 -2.002174 19 1 0 0.162985 -2.552398 -1.440101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488457 0.000000 3 C 2.527225 1.473053 0.000000 4 C 2.874928 2.468739 1.346723 0.000000 5 C 2.468739 2.874928 2.438248 1.458247 0.000000 6 C 1.473053 2.527225 2.833122 2.438248 1.346723 7 C 1.344067 2.487632 3.781579 4.218464 3.674586 8 C 2.487632 1.344067 2.441322 3.674586 4.218465 9 H 3.499707 2.187606 1.090289 2.129733 3.441894 10 H 3.962732 3.470479 2.134037 1.089282 2.184329 11 H 3.470478 3.962732 3.393918 2.184329 1.089282 12 H 2.187606 3.499707 3.923327 3.441894 2.129733 13 S 3.232541 3.232554 4.198683 4.912931 4.912917 14 O 3.766573 3.766524 4.309572 4.757501 4.757531 15 O 4.079401 4.079413 5.244690 6.104969 6.104956 16 H 2.780104 2.146516 3.455126 4.604513 4.925407 17 H 3.487849 2.137023 2.700201 4.042281 4.876889 18 H 2.146516 2.780103 4.228384 4.925406 4.604512 19 H 2.137023 3.487849 4.664066 4.876889 4.042281 6 7 8 9 10 6 C 0.000000 7 C 2.441322 0.000000 8 C 3.781579 2.943850 0.000000 9 H 3.923327 4.659875 2.637335 0.000000 10 H 3.393918 5.305502 4.572919 2.492953 0.000000 11 H 2.134038 4.572918 5.305502 4.305722 2.458265 12 H 1.090289 2.637335 4.659875 5.013466 4.305722 13 S 4.198653 3.138467 3.138480 4.667968 5.815315 14 O 4.309639 3.998209 3.998102 4.770119 5.501004 15 O 5.244663 3.586744 3.586758 5.623718 7.047890 16 H 4.228385 2.709781 1.081370 3.718499 5.564076 17 H 4.664066 4.024322 1.080510 2.435255 4.762981 18 H 3.455126 1.081370 2.709780 4.933658 6.009506 19 H 2.700201 1.080509 4.024322 5.614539 5.935896 11 12 13 14 15 11 H 0.000000 12 H 2.492953 0.000000 13 S 5.815292 4.667919 0.000000 14 O 5.501045 4.770226 1.404069 0.000000 15 O 7.047870 5.623673 1.406090 2.640779 0.000000 16 H 6.009507 4.933658 3.019210 4.173296 3.054904 17 H 5.935896 5.614538 3.763098 4.506041 4.141331 18 H 5.564075 3.718500 3.019216 4.173384 3.054907 19 H 4.762981 2.435255 3.763072 4.506196 4.141301 16 17 18 19 16 H 0.000000 17 H 1.798375 0.000000 18 H 2.097101 3.733545 0.000000 19 H 3.733545 5.104767 1.798375 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6016645 0.6126720 0.6119308 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8518363211 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000348 0.000000 -0.000496 Rot= 1.000000 0.000000 -0.000077 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112310859936E-01 A.U. after 11 cycles NFock= 10 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=1.48D-02 Max=2.55D-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=1.15D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.04D-07 Max=6.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.26D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.62D-08 Max=3.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.04D-09 Max=7.44D-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 -0.000274530 -0.000005187 -0.000375302 2 6 -0.000274506 0.000005142 -0.000375280 3 6 -0.000127121 -0.000009941 -0.000136060 4 6 0.000056875 0.000007293 0.000117725 5 6 0.000056856 -0.000007283 0.000117709 6 6 -0.000127165 0.000009927 -0.000136091 7 6 -0.000408350 0.000012430 -0.000578365 8 6 -0.000408283 -0.000012496 -0.000578310 9 1 -0.000012068 -0.000001131 -0.000014496 10 1 0.000020389 -0.000001578 0.000023987 11 1 0.000020386 0.000001580 0.000023985 12 1 -0.000012075 0.000001129 -0.000014501 13 16 0.000673830 -0.000000335 0.001193054 14 8 0.000892866 0.000000223 0.000732989 15 8 0.000076455 0.000000238 0.000221774 16 1 -0.000041554 -0.000002223 -0.000057912 17 1 -0.000035218 -0.000001323 -0.000053492 18 1 -0.000041559 0.000002216 -0.000057915 19 1 -0.000035228 0.000001318 -0.000053500 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193054 RMS 0.000291007 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 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 37 Maximum DWI gradient std dev = 0.004541081 at pt 71 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 7.81447 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.804221 -0.744242 -0.837275 2 6 0 -0.804234 0.744205 -0.837288 3 6 0 -1.900781 1.416540 -0.119325 4 6 0 -2.875363 0.729103 0.506190 5 6 0 -2.875344 -0.729155 0.506212 6 6 0 -1.900746 -1.416585 -0.119286 7 6 0 0.144404 -1.471798 -1.451417 8 6 0 0.144387 1.471767 -1.451429 9 1 0 -1.885541 2.506711 -0.123172 10 1 0 -3.687366 1.229093 1.032674 11 1 0 -3.687331 -1.229151 1.032714 12 1 0 -1.885478 -2.506756 -0.123102 13 16 0 1.985273 -0.000010 0.652834 14 8 0 1.596939 0.000158 2.002164 15 8 0 3.152555 -0.000004 -0.131071 16 1 0 0.963876 1.047811 -2.015363 17 1 0 0.154698 2.552184 -1.452704 18 1 0 0.963878 -1.047836 -2.015369 19 1 0 0.154735 -2.552215 -1.452675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488447 0.000000 3 C 2.527227 1.473065 0.000000 4 C 2.874939 2.468752 1.346718 0.000000 5 C 2.468752 2.874939 2.438252 1.458258 0.000000 6 C 1.473065 2.527227 2.833124 2.438252 1.346718 7 C 1.344023 2.487516 3.781501 4.218434 3.674604 8 C 2.487517 1.344023 2.441365 3.674604 4.218435 9 H 3.499699 2.187605 1.090285 2.129727 3.441898 10 H 3.962737 3.470493 2.134039 1.089277 2.184325 11 H 3.470493 3.962737 3.393911 2.184325 1.089277 12 H 2.187605 3.499699 3.923327 3.441898 2.129727 13 S 3.248936 3.248949 4.207643 4.917204 4.917189 14 O 3.792375 3.792324 4.329076 4.771874 4.771905 15 O 4.087626 4.087636 5.248137 6.105203 6.105191 16 H 2.779480 2.146218 3.455023 4.604298 4.924993 17 H 3.487793 2.137072 2.700478 4.042544 4.877058 18 H 2.146218 2.779480 4.227813 4.924992 4.604298 19 H 2.137072 3.487793 4.664116 4.877058 4.042544 6 7 8 9 10 6 C 0.000000 7 C 2.441365 0.000000 8 C 3.781501 2.943565 0.000000 9 H 3.923327 4.659769 2.637420 0.000000 10 H 3.393911 5.305468 4.572962 2.492962 0.000000 11 H 2.134039 4.572962 5.305468 4.305716 2.458245 12 H 1.090285 2.637420 4.659769 5.013467 4.305716 13 S 4.207612 3.159562 3.159575 4.676434 5.816683 14 O 4.329146 4.025386 4.025276 4.788270 5.511267 15 O 5.248113 3.599786 3.599796 5.627263 7.046240 16 H 4.227814 2.708874 1.081352 3.718596 5.563941 17 H 4.664116 4.023995 1.080467 2.435631 4.763310 18 H 3.455022 1.081352 2.708873 4.932992 6.009080 19 H 2.700478 1.080467 4.023995 5.614538 5.936075 11 12 13 14 15 11 H 0.000000 12 H 2.492962 0.000000 13 S 5.816660 4.676384 0.000000 14 O 5.511310 4.788381 1.404099 0.000000 15 O 7.046222 5.627224 1.406078 2.640196 0.000000 16 H 6.009081 4.932992 3.043100 4.199865 3.072261 17 H 5.936075 5.614538 3.781268 4.530895 4.153014 18 H 5.563940 3.718596 3.043106 4.199955 3.072269 19 H 4.763310 2.435631 3.781241 4.531055 4.152992 16 17 18 19 16 H 0.000000 17 H 1.798470 0.000000 18 H 2.095647 3.732494 0.000000 19 H 3.732494 5.104399 1.798470 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5916088 0.6111646 0.6089387 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5542806335 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000352 0.000000 -0.000497 Rot= 1.000000 0.000000 -0.000076 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113605971163E-01 A.U. after 11 cycles NFock= 10 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=1.48D-02 Max=2.55D-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=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.00D-05 Max=9.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.01D-07 Max=6.35D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.24D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.59D-08 Max=3.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.99D-09 Max=7.39D-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 -0.000261651 -0.000005206 -0.000355259 2 6 -0.000261626 0.000005160 -0.000355233 3 6 -0.000121002 -0.000009570 -0.000129083 4 6 0.000050311 0.000006805 0.000104779 5 6 0.000050294 -0.000006796 0.000104762 6 6 -0.000121046 0.000009554 -0.000129114 7 6 -0.000391204 0.000011257 -0.000547752 8 6 -0.000391135 -0.000011319 -0.000547698 9 1 -0.000011341 -0.000001067 -0.000013488 10 1 0.000018902 -0.000001495 0.000021793 11 1 0.000018898 0.000001497 0.000021792 12 1 -0.000011349 0.000001066 -0.000013494 13 16 0.000651380 -0.000000363 0.001145823 14 8 0.000864581 0.000000238 0.000699963 15 8 0.000063926 0.000000247 0.000203441 16 1 -0.000040278 -0.000001818 -0.000055295 17 1 -0.000033684 -0.000001146 -0.000050314 18 1 -0.000040284 0.000001812 -0.000055301 19 1 -0.000033692 0.000001141 -0.000050321 ------------------------------------------------------------------- Cartesian Forces: Max 0.001145823 RMS 0.000278615 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 39 Maximum DWI gradient std dev = 0.004588370 at pt 71 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 8.05870 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.809629 -0.744236 -0.844634 2 6 0 -0.809642 0.744198 -0.844647 3 6 0 -1.903166 1.416538 -0.122069 4 6 0 -2.874540 0.729108 0.508414 5 6 0 -2.874521 -0.729159 0.508435 6 6 0 -1.903132 -1.416583 -0.122031 7 6 0 0.136351 -1.471675 -1.462893 8 6 0 0.136335 1.471643 -1.462903 9 1 0 -1.888271 2.506709 -0.126502 10 1 0 -3.684025 1.229084 1.038762 11 1 0 -3.683991 -1.229142 1.038801 12 1 0 -1.888209 -2.506754 -0.126433 13 16 0 1.990356 -0.000013 0.661685 14 8 0 1.610388 0.000162 2.013423 15 8 0 3.153655 0.000000 -0.128097 16 1 0 0.954307 1.047157 -2.028606 17 1 0 0.146444 2.552020 -1.465090 18 1 0 0.954308 -1.047183 -2.028614 19 1 0 0.146480 -2.552052 -1.465062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488434 0.000000 3 C 2.527225 1.473076 0.000000 4 C 2.874950 2.468766 1.346713 0.000000 5 C 2.468766 2.874950 2.438254 1.458267 0.000000 6 C 1.473076 2.527225 2.833121 2.438254 1.346714 7 C 1.343983 2.487413 3.781430 4.218407 3.674618 8 C 2.487413 1.343983 2.441400 3.674618 4.218407 9 H 3.499689 2.187605 1.090281 2.129721 3.441900 10 H 3.962742 3.470507 2.134040 1.089271 2.184322 11 H 3.470507 3.962743 3.393903 2.184322 1.089271 12 H 2.187605 3.499689 3.923323 3.441900 2.129721 13 S 3.265392 3.265406 4.216681 4.921619 4.921603 14 O 3.818259 3.818206 4.348736 4.786544 4.786576 15 O 4.095722 4.095729 5.251481 6.105398 6.105388 16 H 2.778912 2.145941 3.454921 4.604096 4.924613 17 H 3.487743 2.137118 2.700727 4.042781 4.877210 18 H 2.145941 2.778911 4.227292 4.924612 4.604096 19 H 2.137118 3.487743 4.664160 4.877210 4.042781 6 7 8 9 10 6 C 0.000000 7 C 2.441400 0.000000 8 C 3.781430 2.943318 0.000000 9 H 3.923323 4.659675 2.637490 0.000000 10 H 3.393903 5.305436 4.572998 2.492970 0.000000 11 H 2.134040 4.572998 5.305436 4.305708 2.458226 12 H 1.090281 2.637490 4.659675 5.013462 4.305708 13 S 4.216649 3.180716 3.180730 4.684938 5.818202 14 O 4.348810 4.052636 4.052522 4.806524 5.521868 15 O 5.251460 3.612704 3.612708 5.630684 7.044578 16 H 4.227293 2.708062 1.081336 3.718675 5.563809 17 H 4.664159 4.023708 1.080427 2.435967 4.763605 18 H 3.454921 1.081336 2.708061 4.932386 6.008688 19 H 2.700727 1.080427 4.023708 5.614536 5.936236 11 12 13 14 15 11 H 0.000000 12 H 2.492970 0.000000 13 S 5.818178 4.684885 0.000000 14 O 5.521914 4.806640 1.404127 0.000000 15 O 7.044562 5.630649 1.406065 2.639655 0.000000 16 H 6.008689 4.932387 3.067186 4.226659 3.089596 17 H 5.936236 5.614535 3.799481 4.555783 4.164573 18 H 5.563809 3.718675 3.067192 4.226752 3.089609 19 H 4.763605 2.435968 3.799452 4.555950 4.164559 16 17 18 19 16 H 0.000000 17 H 1.798557 0.000000 18 H 2.094340 3.731551 0.000000 19 H 3.731551 5.104072 1.798557 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5817365 0.6096257 0.6059481 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2582215815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000356 0.000000 -0.000498 Rot= 1.000000 0.000000 -0.000075 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114844684489E-01 A.U. after 11 cycles NFock= 10 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.97D-05 Max=9.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.97D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.23D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.56D-08 Max=3.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.93D-09 Max=7.33D-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 -0.000250226 -0.000005206 -0.000337481 2 6 -0.000250202 0.000005164 -0.000337459 3 6 -0.000115673 -0.000009217 -0.000123083 4 6 0.000044612 0.000006365 0.000093582 5 6 0.000044595 -0.000006357 0.000093566 6 6 -0.000115720 0.000009202 -0.000123117 7 6 -0.000375662 0.000010334 -0.000520271 8 6 -0.000375589 -0.000010394 -0.000520209 9 1 -0.000010719 -0.000001013 -0.000012634 10 1 0.000017597 -0.000001419 0.000019892 11 1 0.000017595 0.000001420 0.000019891 12 1 -0.000010725 0.000001012 -0.000012638 13 16 0.000630691 -0.000000398 0.001102803 14 8 0.000839253 0.000000258 0.000669868 15 8 0.000052968 0.000000259 0.000187991 16 1 -0.000039099 -0.000001489 -0.000052854 17 1 -0.000032290 -0.000001002 -0.000047489 18 1 -0.000039106 0.000001483 -0.000052858 19 1 -0.000032300 0.000000997 -0.000047498 ------------------------------------------------------------------- Cartesian Forces: Max 0.001102803 RMS 0.000267475 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 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 45 Maximum DWI gradient std dev = 0.004652082 at pt 95 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 8.30293 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815037 -0.744230 -0.851931 2 6 0 -0.815049 0.744190 -0.851943 3 6 0 -1.905555 1.416534 -0.124800 4 6 0 -2.873789 0.729112 0.510495 5 6 0 -2.873770 -0.729163 0.510517 6 6 0 -1.905521 -1.416580 -0.124762 7 6 0 0.128285 -1.471567 -1.474276 8 6 0 0.128270 1.471534 -1.474285 9 1 0 -1.890975 2.506704 -0.129763 10 1 0 -3.680797 1.229076 1.044607 11 1 0 -3.680763 -1.229132 1.044645 12 1 0 -1.890915 -2.506749 -0.129695 13 16 0 1.995485 -0.000017 0.670572 14 8 0 1.624009 0.000166 2.024696 15 8 0 3.154647 0.000005 -0.125246 16 1 0 0.944659 1.046567 -2.041882 17 1 0 0.138190 2.551873 -1.477299 18 1 0 0.944659 -1.046595 -2.041891 19 1 0 0.138223 -2.551907 -1.477274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488420 0.000000 3 C 2.527222 1.473087 0.000000 4 C 2.874961 2.468780 1.346710 0.000000 5 C 2.468780 2.874961 2.438255 1.458275 0.000000 6 C 1.473087 2.527222 2.833115 2.438255 1.346710 7 C 1.343945 2.487320 3.781365 4.218383 3.674629 8 C 2.487320 1.343945 2.441430 3.674629 4.218383 9 H 3.499677 2.187605 1.090278 2.129715 3.441900 10 H 3.962747 3.470522 2.134042 1.089266 2.184318 11 H 3.470522 3.962748 3.393895 2.184318 1.089266 12 H 2.187605 3.499677 3.923314 3.441900 2.129715 13 S 3.281906 3.281920 4.225795 4.926163 4.926146 14 O 3.844224 3.844168 4.368552 4.801494 4.801529 15 O 4.103699 4.103704 5.254731 6.105555 6.105546 16 H 2.778393 2.145684 3.454823 4.603906 4.924263 17 H 3.487696 2.137160 2.700952 4.042994 4.877347 18 H 2.145684 2.778392 4.226815 4.924262 4.603906 19 H 2.137160 3.487696 4.664197 4.877348 4.042994 6 7 8 9 10 6 C 0.000000 7 C 2.441429 0.000000 8 C 3.781365 2.943101 0.000000 9 H 3.923314 4.659589 2.637550 0.000000 10 H 3.393895 5.305407 4.573028 2.492977 0.000000 11 H 2.134042 4.573028 5.305407 4.305699 2.458208 12 H 1.090278 2.637550 4.659589 5.013453 4.305699 13 S 4.225761 3.201917 3.201931 4.693480 5.819858 14 O 4.368630 4.079951 4.079832 4.824887 5.532789 15 O 5.254714 3.625503 3.625501 5.633992 7.042901 16 H 4.226816 2.707332 1.081321 3.718740 5.563683 17 H 4.664197 4.023454 1.080389 2.436269 4.763870 18 H 3.454823 1.081321 2.707331 4.931834 6.008326 19 H 2.700952 1.080389 4.023454 5.614532 5.936381 11 12 13 14 15 11 H 0.000000 12 H 2.492977 0.000000 13 S 5.819833 4.693425 0.000000 14 O 5.532837 4.825009 1.404153 0.000000 15 O 7.042887 5.633962 1.406052 2.639148 0.000000 16 H 6.008327 4.931835 3.091437 4.253649 3.106901 17 H 5.936380 5.614531 3.817727 4.580702 4.176014 18 H 5.563682 3.718740 3.091443 4.253747 3.106919 19 H 4.763870 2.436269 3.817697 4.580876 4.176008 16 17 18 19 16 H 0.000000 17 H 1.798637 0.000000 18 H 2.093162 3.730701 0.000000 19 H 3.730702 5.103780 1.798637 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5720496 0.6080560 0.6029602 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9637603131 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000360 0.000000 -0.000498 Rot= 1.000000 0.000000 -0.000073 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116032686662E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.93D-05 Max=9.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.89D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.93D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.21D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.53D-08 Max=3.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.87D-09 Max=7.27D-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 -0.000240000 -0.000005197 -0.000321615 2 6 -0.000239973 0.000005155 -0.000321582 3 6 -0.000111015 -0.000008893 -0.000117874 4 6 0.000039695 0.000006004 0.000083856 5 6 0.000039676 -0.000005998 0.000083842 6 6 -0.000111060 0.000008879 -0.000117906 7 6 -0.000361460 0.000009601 -0.000495421 8 6 -0.000361384 -0.000009657 -0.000495357 9 1 -0.000010182 -0.000000965 -0.000011911 10 1 0.000016457 -0.000001354 0.000018236 11 1 0.000016454 0.000001356 0.000018233 12 1 -0.000010188 0.000000964 -0.000011915 13 16 0.000611395 -0.000000428 0.001063369 14 8 0.000816320 0.000000275 0.000642205 15 8 0.000043292 0.000000269 0.000174909 16 1 -0.000037993 -0.000001225 -0.000050565 17 1 -0.000031012 -0.000000886 -0.000044962 18 1 -0.000038000 0.000001219 -0.000050571 19 1 -0.000031021 0.000000883 -0.000044970 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063369 RMS 0.000257374 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 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 43 Maximum DWI gradient std dev = 0.004736846 at pt 95 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 8.54716 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.820446 -0.744222 -0.859171 2 6 0 -0.820457 0.744182 -0.859183 3 6 0 -1.907950 1.416529 -0.127523 4 6 0 -2.873103 0.729115 0.512446 5 6 0 -2.873085 -0.729167 0.512467 6 6 0 -1.907918 -1.416575 -0.127486 7 6 0 0.120210 -1.471472 -1.485567 8 6 0 0.120197 1.471438 -1.485574 9 1 0 -1.893662 2.506697 -0.132967 10 1 0 -3.677669 1.229068 1.050229 11 1 0 -3.677636 -1.229124 1.050267 12 1 0 -1.893603 -2.506742 -0.132901 13 16 0 2.000652 -0.000020 0.679491 14 8 0 1.637796 0.000171 2.035978 15 8 0 3.155536 0.000010 -0.122503 16 1 0 0.934944 1.046032 -2.055172 17 1 0 0.129938 2.551741 -1.489340 18 1 0 0.934942 -1.046061 -2.055183 19 1 0 0.129968 -2.551775 -1.489317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488404 0.000000 3 C 2.527216 1.473098 0.000000 4 C 2.874971 2.468795 1.346707 0.000000 5 C 2.468795 2.874971 2.438254 1.458282 0.000000 6 C 1.473098 2.527216 2.833105 2.438254 1.346707 7 C 1.343911 2.487235 3.781305 4.218360 3.674639 8 C 2.487235 1.343911 2.441454 3.674639 4.218360 9 H 3.499662 2.187605 1.090275 2.129709 3.441899 10 H 3.962752 3.470537 2.134044 1.089261 2.184314 11 H 3.470537 3.962752 3.393885 2.184313 1.089261 12 H 2.187605 3.499662 3.923302 3.441899 2.129709 13 S 3.298471 3.298486 4.234980 4.930825 4.930808 14 O 3.870266 3.870208 4.388521 4.816712 4.816748 15 O 4.111568 4.111570 5.257893 6.105673 6.105666 16 H 2.777916 2.145446 3.454728 4.603729 4.923940 17 H 3.487652 2.137199 2.701155 4.043188 4.877472 18 H 2.145445 2.777915 4.226377 4.923939 4.603728 19 H 2.137199 3.487652 4.664230 4.877473 4.043188 6 7 8 9 10 6 C 0.000000 7 C 2.441454 0.000000 8 C 3.781305 2.942910 0.000000 9 H 3.923302 4.659510 2.637600 0.000000 10 H 3.393886 5.305380 4.573054 2.492984 0.000000 11 H 2.134044 4.573054 5.305380 4.305690 2.458191 12 H 1.090274 2.637600 4.659510 5.013439 4.305690 13 S 4.234945 3.223152 3.223168 4.702063 5.821635 14 O 4.388602 4.107320 4.107196 4.843365 5.544011 15 O 5.257880 3.638187 3.638179 5.637196 7.041205 16 H 4.226378 2.706671 1.081307 3.718793 5.563561 17 H 4.664230 4.023227 1.080354 2.436541 4.764110 18 H 3.454728 1.081307 2.706670 4.931328 6.007992 19 H 2.701156 1.080354 4.023227 5.614526 5.936512 11 12 13 14 15 11 H 0.000000 12 H 2.492984 0.000000 13 S 5.821609 4.702006 0.000000 14 O 5.544061 4.843493 1.404180 0.000000 15 O 7.041193 5.637173 1.406041 2.638669 0.000000 16 H 6.007993 4.931329 3.115822 4.280810 3.124164 17 H 5.936511 5.614526 3.835998 4.605649 4.187340 18 H 5.563561 3.718793 3.115828 4.280912 3.124189 19 H 4.764111 2.436542 3.835967 4.605831 4.187343 16 17 18 19 16 H 0.000000 17 H 1.798711 0.000000 18 H 2.092093 3.729932 0.000000 19 H 3.729932 5.103517 1.798711 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5625489 0.6064566 0.5999762 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6709951787 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000363 0.000000 -0.000499 Rot= 1.000000 0.000000 -0.000072 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117174644258E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-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=1.48D-02 Max=2.55D-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=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.90D-05 Max=9.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.89D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.19D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.49D-08 Max=3.16D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.20D-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 -0.000230774 -0.000005167 -0.000307309 2 6 -0.000230745 0.000005126 -0.000307279 3 6 -0.000106882 -0.000008599 -0.000113322 4 6 0.000035452 0.000005679 0.000075375 5 6 0.000035438 -0.000005674 0.000075358 6 6 -0.000106925 0.000008585 -0.000113354 7 6 -0.000348324 0.000009018 -0.000472749 8 6 -0.000348247 -0.000009071 -0.000472681 9 1 -0.000009714 -0.000000924 -0.000011294 10 1 0.000015459 -0.000001295 0.000016781 11 1 0.000015456 0.000001297 0.000016780 12 1 -0.000009720 0.000000923 -0.000011298 13 16 0.000593153 -0.000000460 0.001026896 14 8 0.000795286 0.000000293 0.000616538 15 8 0.000034647 0.000000279 0.000163750 16 1 -0.000036945 -0.000001010 -0.000048413 17 1 -0.000029826 -0.000000794 -0.000042675 18 1 -0.000036951 0.000001004 -0.000048419 19 1 -0.000029837 0.000000789 -0.000042684 ------------------------------------------------------------------- Cartesian Forces: Max 0.001026896 RMS 0.000248117 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 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 45 Maximum DWI gradient std dev = 0.004841649 at pt 95 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 8.79140 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.825857 -0.744214 -0.866360 2 6 0 -0.825867 0.744173 -0.866370 3 6 0 -1.910354 1.416523 -0.130244 4 6 0 -2.872476 0.729118 0.514277 5 6 0 -2.872459 -0.729170 0.514298 6 6 0 -1.910323 -1.416569 -0.130208 7 6 0 0.112129 -1.471387 -1.496767 8 6 0 0.112118 1.471351 -1.496773 9 1 0 -1.896335 2.506688 -0.136129 10 1 0 -3.674632 1.229060 1.055648 11 1 0 -3.674600 -1.229116 1.055686 12 1 0 -1.896279 -2.506734 -0.136064 13 16 0 2.005853 -0.000025 0.688437 14 8 0 1.651746 0.000177 2.047262 15 8 0 3.156326 0.000015 -0.119855 16 1 0 0.925171 1.045543 -2.068462 17 1 0 0.121694 2.551620 -1.501221 18 1 0 0.925167 -1.045574 -2.068474 19 1 0 0.121721 -2.551656 -1.501202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488386 0.000000 3 C 2.527209 1.473108 0.000000 4 C 2.874981 2.468810 1.346704 0.000000 5 C 2.468810 2.874981 2.438253 1.458288 0.000000 6 C 1.473108 2.527209 2.833092 2.438253 1.346704 7 C 1.343880 2.487156 3.781250 4.218340 3.674648 8 C 2.487156 1.343880 2.441475 3.674648 4.218340 9 H 3.499646 2.187605 1.090271 2.129703 3.441896 10 H 3.962757 3.470551 2.134047 1.089255 2.184309 11 H 3.470551 3.962757 3.393876 2.184309 1.089255 12 H 2.187605 3.499646 3.923287 3.441896 2.129703 13 S 3.315085 3.315101 4.244234 4.935593 4.935575 14 O 3.896386 3.896325 4.408642 4.832182 4.832220 15 O 4.119335 4.119334 5.260974 6.105749 6.105743 16 H 2.777477 2.145224 3.454637 4.603563 4.923641 17 H 3.487610 2.137235 2.701341 4.043365 4.877587 18 H 2.145223 2.777476 4.225972 4.923641 4.603562 19 H 2.137236 3.487610 4.664258 4.877587 4.043366 6 7 8 9 10 6 C 0.000000 7 C 2.441475 0.000000 8 C 3.781250 2.942738 0.000000 9 H 3.923287 4.659437 2.637643 0.000000 10 H 3.393876 5.305356 4.573077 2.492991 0.000000 11 H 2.134047 4.573077 5.305356 4.305680 2.458176 12 H 1.090271 2.637643 4.659437 5.013423 4.305679 13 S 4.244197 3.244412 3.244429 4.710689 5.823521 14 O 4.408727 4.134739 4.134609 4.861962 5.555515 15 O 5.260964 3.650759 3.650744 5.640307 7.039484 16 H 4.225973 2.706069 1.081294 3.718838 5.563446 17 H 4.664257 4.023021 1.080321 2.436789 4.764329 18 H 3.454637 1.081294 2.706068 4.930863 6.007683 19 H 2.701342 1.080321 4.023021 5.614519 5.936631 11 12 13 14 15 11 H 0.000000 12 H 2.492991 0.000000 13 S 5.823493 4.710629 0.000000 14 O 5.555568 4.862097 1.404207 0.000000 15 O 7.039474 5.640289 1.406031 2.638211 0.000000 16 H 6.007684 4.930864 3.140314 4.308118 3.141376 17 H 5.936631 5.614519 3.854290 4.630622 4.198554 18 H 5.563445 3.718838 3.140320 4.308224 3.141407 19 H 4.764330 2.436789 3.854256 4.630812 4.198567 16 17 18 19 16 H 0.000000 17 H 1.798779 0.000000 18 H 2.091117 3.729230 0.000000 19 H 3.729230 5.103276 1.798779 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5532345 0.6048283 0.5969972 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3800172418 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000366 0.000000 -0.000498 Rot= 1.000000 0.000000 -0.000071 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118274320856E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.40D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.86D-05 Max=9.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.85D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.16D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.46D-08 Max=3.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.77D-09 Max=7.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000222302 -0.000005142 -0.000294261 2 6 -0.000222277 0.000005103 -0.000294232 3 6 -0.000103183 -0.000008329 -0.000109278 4 6 0.000031811 0.000005417 0.000067906 5 6 0.000031794 -0.000005413 0.000067890 6 6 -0.000103230 0.000008316 -0.000109313 7 6 -0.000336052 0.000008552 -0.000451851 8 6 -0.000335968 -0.000008604 -0.000451777 9 1 -0.000009309 -0.000000889 -0.000010764 10 1 0.000014580 -0.000001245 0.000015493 11 1 0.000014577 0.000001246 0.000015490 12 1 -0.000009316 0.000000888 -0.000010768 13 16 0.000575674 -0.000000493 0.000992830 14 8 0.000775712 0.000000311 0.000592456 15 8 0.000026804 0.000000292 0.000154119 16 1 -0.000035928 -0.000000834 -0.000046366 17 1 -0.000028720 -0.000000721 -0.000040596 18 1 -0.000035935 0.000000829 -0.000046373 19 1 -0.000028731 0.000000716 -0.000040605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000992830 RMS 0.000239530 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 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 45 Maximum DWI gradient std dev = 0.004970045 at pt 95 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 9.03563 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.831271 -0.744205 -0.873500 2 6 0 -0.831281 0.744163 -0.873510 3 6 0 -1.912768 1.416515 -0.132966 4 6 0 -2.871903 0.729121 0.515998 5 6 0 -2.871886 -0.729172 0.516018 6 6 0 -1.912738 -1.416562 -0.132931 7 6 0 0.104047 -1.471309 -1.507878 8 6 0 0.104037 1.471272 -1.507881 9 1 0 -1.899002 2.506679 -0.139258 10 1 0 -3.671675 1.229053 1.060882 11 1 0 -3.671644 -1.229108 1.060919 12 1 0 -1.898947 -2.506725 -0.139195 13 16 0 2.011081 -0.000030 0.697405 14 8 0 1.665856 0.000183 2.058544 15 8 0 3.157018 0.000020 -0.117291 16 1 0 0.915353 1.045094 -2.081735 17 1 0 0.113459 2.551509 -1.512952 18 1 0 0.915347 -1.045127 -2.081750 19 1 0 0.113483 -2.551546 -1.512936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488367 0.000000 3 C 2.527199 1.473118 0.000000 4 C 2.874991 2.468825 1.346702 0.000000 5 C 2.468825 2.874991 2.438250 1.458293 0.000000 6 C 1.473118 2.527199 2.833077 2.438250 1.346702 7 C 1.343851 2.487082 3.781197 4.218322 3.674656 8 C 2.487082 1.343851 2.441494 3.674656 4.218322 9 H 3.499629 2.187605 1.090268 2.129697 3.441892 10 H 3.962761 3.470566 2.134050 1.089250 2.184304 11 H 3.470566 3.962761 3.393866 2.184304 1.089250 12 H 2.187605 3.499629 3.923270 3.441892 2.129697 13 S 3.331742 3.331759 4.253552 4.940455 4.940436 14 O 3.922581 3.922518 4.428913 4.847892 4.847933 15 O 4.127005 4.127002 5.263975 6.105779 6.105775 16 H 2.777070 2.145017 3.454551 4.603408 4.923365 17 H 3.487570 2.137269 2.701512 4.043529 4.877691 18 H 2.145016 2.777069 4.225597 4.923364 4.603407 19 H 2.137270 3.487570 4.664281 4.877692 4.043529 6 7 8 9 10 6 C 0.000000 7 C 2.441494 0.000000 8 C 3.781197 2.942581 0.000000 9 H 3.923270 4.659368 2.637681 0.000000 10 H 3.393866 5.305333 4.573097 2.492997 0.000000 11 H 2.134050 4.573097 5.305333 4.305669 2.458161 12 H 1.090268 2.637681 4.659368 5.013404 4.305669 13 S 4.253513 3.265688 3.265705 4.719358 5.825502 14 O 4.429003 4.162199 4.162064 4.880684 5.567288 15 O 5.263969 3.663219 3.663197 5.643329 7.037731 16 H 4.225598 2.705516 1.081281 3.718876 5.563336 17 H 4.664281 4.022833 1.080290 2.437016 4.764531 18 H 3.454551 1.081281 2.705515 4.930432 6.007395 19 H 2.701513 1.080290 4.022832 5.614510 5.936740 11 12 13 14 15 11 H 0.000000 12 H 2.492997 0.000000 13 S 5.825473 4.719295 0.000000 14 O 5.567344 4.880827 1.404236 0.000000 15 O 7.037724 5.643318 1.406024 2.637769 0.000000 16 H 6.007396 4.930433 3.164889 4.335552 3.158525 17 H 5.936740 5.614510 3.872596 4.655620 4.209658 18 H 5.563336 3.718876 3.164896 4.335663 3.158563 19 H 4.764531 2.437016 3.872560 4.655819 4.209682 16 17 18 19 16 H 0.000000 17 H 1.798843 0.000000 18 H 2.090220 3.728585 0.000000 19 H 3.728585 5.103055 1.798843 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5441058 0.6031724 0.5940245 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0909130096 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000368 0.000000 -0.000498 Rot= 1.000000 0.000000 -0.000070 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119334679120E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-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=1.48D-02 Max=2.55D-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=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.81D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.14D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.42D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.71D-09 Max=7.06D-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 -0.000214447 -0.000005085 -0.000282216 2 6 -0.000214420 0.000005047 -0.000282183 3 6 -0.000099810 -0.000008085 -0.000105643 4 6 0.000028653 0.000005181 0.000061275 5 6 0.000028634 -0.000005177 0.000061255 6 6 -0.000099854 0.000008071 -0.000105676 7 6 -0.000324401 0.000008166 -0.000432356 8 6 -0.000324313 -0.000008216 -0.000432275 9 1 -0.000008944 -0.000000859 -0.000010298 10 1 0.000013802 -0.000001201 0.000014340 11 1 0.000013799 0.000001202 0.000014338 12 1 -0.000008951 0.000000858 -0.000010304 13 16 0.000558735 -0.000000531 0.000960678 14 8 0.000757200 0.000000332 0.000569601 15 8 0.000019554 0.000000305 0.000145668 16 1 -0.000034934 -0.000000692 -0.000044415 17 1 -0.000027675 -0.000000660 -0.000038679 18 1 -0.000034942 0.000000687 -0.000044422 19 1 -0.000027687 0.000000656 -0.000038690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960678 RMS 0.000231463 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 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 47 Maximum DWI gradient std dev = 0.005119113 at pt 95 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 9.27986 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.836690 -0.744195 -0.880598 2 6 0 -0.836699 0.744152 -0.880607 3 6 0 -1.915193 1.416507 -0.135695 4 6 0 -2.871378 0.729123 0.517615 5 6 0 -2.871362 -0.729174 0.517635 6 6 0 -1.915164 -1.416554 -0.135661 7 6 0 0.095965 -1.471238 -1.518898 8 6 0 0.095958 1.471199 -1.518900 9 1 0 -1.901666 2.506668 -0.142366 10 1 0 -3.668791 1.229046 1.065945 11 1 0 -3.668760 -1.229100 1.065982 12 1 0 -1.901613 -2.506715 -0.142304 13 16 0 2.016331 -0.000035 0.706395 14 8 0 1.680125 0.000189 2.069821 15 8 0 3.157613 0.000026 -0.114802 16 1 0 0.905498 1.044678 -2.094980 17 1 0 0.105237 2.551405 -1.524540 18 1 0 0.905490 -1.044712 -2.094997 19 1 0 0.105257 -2.551444 -1.524526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488347 0.000000 3 C 2.527189 1.473128 0.000000 4 C 2.875000 2.468840 1.346700 0.000000 5 C 2.468840 2.875000 2.438246 1.458297 0.000000 6 C 1.473128 2.527189 2.833061 2.438247 1.346700 7 C 1.343824 2.487012 3.781148 4.218305 3.674664 8 C 2.487012 1.343824 2.441511 3.674664 4.218305 9 H 3.499610 2.187605 1.090266 2.129691 3.441887 10 H 3.962765 3.470580 2.134053 1.089245 2.184299 11 H 3.470580 3.962765 3.393856 2.184299 1.089245 12 H 2.187605 3.499610 3.923251 3.441887 2.129691 13 S 3.348439 3.348457 4.262932 4.945403 4.945383 14 O 3.948853 3.948786 4.449334 4.863833 4.863876 15 O 4.134582 4.134575 5.266899 6.105757 6.105755 16 H 2.776690 2.144824 3.454469 4.603262 4.923107 17 H 3.487530 2.137301 2.701670 4.043680 4.877788 18 H 2.144823 2.776689 4.225248 4.923106 4.603262 19 H 2.137302 3.487530 4.664301 4.877789 4.043680 6 7 8 9 10 6 C 0.000000 7 C 2.441511 0.000000 8 C 3.781148 2.942437 0.000000 9 H 3.923251 4.659303 2.637715 0.000000 10 H 3.393857 5.305311 4.573116 2.493003 0.000000 11 H 2.134053 4.573116 5.305311 4.305658 2.458146 12 H 1.090265 2.637715 4.659303 5.013383 4.305658 13 S 4.262891 3.286970 3.286989 4.728071 5.827566 14 O 4.449429 4.189698 4.189555 4.899535 5.579315 15 O 5.266897 3.675568 3.675537 5.646266 7.035939 16 H 4.225249 2.705004 1.081270 3.718909 5.563233 17 H 4.664301 4.022658 1.080261 2.437225 4.764717 18 H 3.454469 1.081270 2.705003 4.930030 6.007127 19 H 2.701671 1.080261 4.022658 5.614500 5.936841 11 12 13 14 15 11 H 0.000000 12 H 2.493003 0.000000 13 S 5.827535 4.728004 0.000000 14 O 5.579375 4.899686 1.404267 0.000000 15 O 7.035935 5.646263 1.406019 2.637337 0.000000 16 H 6.007128 4.930031 3.189525 4.363092 3.175598 17 H 5.936841 5.614499 3.890912 4.680642 4.220651 18 H 5.563232 3.718910 3.189532 4.363209 3.175643 19 H 4.764718 2.437225 3.890874 4.680852 4.220687 16 17 18 19 16 H 0.000000 17 H 1.798902 0.000000 18 H 2.089390 3.727987 0.000000 19 H 3.727988 5.102849 1.798902 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5351623 0.6014899 0.5910592 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.8037638903 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000370 0.000000 -0.000497 Rot= 1.000000 0.000000 -0.000069 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120357987375E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-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=1.48D-02 Max=2.55D-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=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.80D-05 Max=8.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=5.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.77D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.11D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.38D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.66D-09 Max=6.99D-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 -0.000207023 -0.000005034 -0.000270931 2 6 -0.000206996 0.000004995 -0.000270895 3 6 -0.000096680 -0.000007862 -0.000102307 4 6 0.000025899 0.000004988 0.000055318 5 6 0.000025883 -0.000004985 0.000055301 6 6 -0.000096728 0.000007849 -0.000102346 7 6 -0.000313219 0.000007852 -0.000413959 8 6 -0.000313126 -0.000007898 -0.000413872 9 1 -0.000008616 -0.000000832 -0.000009889 10 1 0.000013103 -0.000001161 0.000013291 11 1 0.000013100 0.000001162 0.000013288 12 1 -0.000008623 0.000000831 -0.000009894 13 16 0.000542116 -0.000000566 0.000929984 14 8 0.000739427 0.000000352 0.000547676 15 8 0.000012737 0.000000318 0.000138106 16 1 -0.000033946 -0.000000574 -0.000042536 17 1 -0.000026672 -0.000000613 -0.000036891 18 1 -0.000033953 0.000000569 -0.000042543 19 1 -0.000026684 0.000000609 -0.000036902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929984 RMS 0.000223786 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 47 Maximum DWI gradient std dev = 0.005291017 at pt 95 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 9.52410 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.842113 -0.744184 -0.887654 2 6 0 -0.842121 0.744141 -0.887663 3 6 0 -1.917631 1.416498 -0.138432 4 6 0 -2.870898 0.729125 0.519137 5 6 0 -2.870882 -0.729176 0.519156 6 6 0 -1.917603 -1.416546 -0.138400 7 6 0 0.087887 -1.471170 -1.529830 8 6 0 0.087882 1.471130 -1.529829 9 1 0 -1.904331 2.506657 -0.145461 10 1 0 -3.665971 1.229039 1.070849 11 1 0 -3.665942 -1.229093 1.070885 12 1 0 -1.904281 -2.506704 -0.145401 13 16 0 2.021599 -0.000041 0.715403 14 8 0 1.694552 0.000197 2.081089 15 8 0 3.158109 0.000033 -0.112382 16 1 0 0.895617 1.044290 -2.108183 17 1 0 0.097031 2.551308 -1.535989 18 1 0 0.895606 -1.044326 -2.108203 19 1 0 0.097047 -2.551347 -1.535980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488325 0.000000 3 C 2.527177 1.473137 0.000000 4 C 2.875008 2.468855 1.346698 0.000000 5 C 2.468855 2.875008 2.438242 1.458301 0.000000 6 C 1.473137 2.527177 2.833044 2.438243 1.346698 7 C 1.343800 2.486945 3.781100 4.218290 3.674672 8 C 2.486946 1.343800 2.441527 3.674672 4.218290 9 H 3.499590 2.187606 1.090263 2.129686 3.441882 10 H 3.962768 3.470595 2.134057 1.089240 2.184294 11 H 3.470595 3.962768 3.393846 2.184294 1.089240 12 H 2.187606 3.499590 3.923231 3.441882 2.129686 13 S 3.365173 3.365192 4.272371 4.950427 4.950406 14 O 3.975199 3.975129 4.469905 4.879997 4.880042 15 O 4.142063 4.142053 5.269743 6.105679 6.105679 16 H 2.776335 2.144643 3.454391 4.603126 4.922866 17 H 3.487491 2.137331 2.701818 4.043822 4.877878 18 H 2.144642 2.776334 4.224921 4.922865 4.603126 19 H 2.137332 3.487491 4.664318 4.877879 4.043822 6 7 8 9 10 6 C 0.000000 7 C 2.441527 0.000000 8 C 3.781100 2.942301 0.000000 9 H 3.923232 4.659241 2.637746 0.000000 10 H 3.393847 5.305292 4.573134 2.493009 0.000000 11 H 2.134057 4.573134 5.305291 4.305647 2.458133 12 H 1.090263 2.637746 4.659241 5.013361 4.305647 13 S 4.272327 3.308253 3.308273 4.736829 5.829703 14 O 4.470006 4.217231 4.217080 4.918519 5.591588 15 O 5.269746 3.687800 3.687761 5.649121 7.034101 16 H 4.224922 2.704526 1.081259 3.718939 5.563135 17 H 4.664318 4.022493 1.080234 2.437420 4.764891 18 H 3.454391 1.081259 2.704525 4.929654 6.006876 19 H 2.701818 1.080233 4.022493 5.614488 5.936935 11 12 13 14 15 11 H 0.000000 12 H 2.493009 0.000000 13 S 5.829671 4.736758 0.000000 14 O 5.591651 4.918679 1.404300 0.000000 15 O 7.034099 5.649125 1.406017 2.636914 0.000000 16 H 6.006877 4.929656 3.214203 4.390721 3.192580 17 H 5.936934 5.614487 3.909234 4.705688 4.231532 18 H 5.563134 3.718939 3.214209 4.390844 3.192633 19 H 4.764892 2.437420 3.909193 4.705910 4.231581 16 17 18 19 16 H 0.000000 17 H 1.798957 0.000000 18 H 2.088617 3.727430 0.000000 19 H 3.727431 5.102655 1.798957 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5264029 0.5997819 0.5881025 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.5186470898 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000372 0.000000 -0.000496 Rot= 1.000000 0.000000 -0.000068 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121345923474E-01 A.U. after 11 cycles NFock= 10 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=1.48D-02 Max=2.55D-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=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=8.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.73D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.34D-08 Max=2.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.61D-09 Max=6.91D-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 -0.000199911 -0.000004977 -0.000260224 2 6 -0.000199882 0.000004940 -0.000260185 3 6 -0.000093725 -0.000007658 -0.000099186 4 6 0.000023472 0.000004840 0.000049898 5 6 0.000023455 -0.000004838 0.000049879 6 6 -0.000093772 0.000007646 -0.000099225 7 6 -0.000302341 0.000007578 -0.000396383 8 6 -0.000302244 -0.000007622 -0.000396291 9 1 -0.000008316 -0.000000809 -0.000009522 10 1 0.000012465 -0.000001126 0.000012325 11 1 0.000012462 0.000001127 0.000012324 12 1 -0.000008323 0.000000808 -0.000009527 13 16 0.000525654 -0.000000609 0.000900360 14 8 0.000722121 0.000000376 0.000526411 15 8 0.000006206 0.000000334 0.000131204 16 1 -0.000032955 -0.000000478 -0.000040717 17 1 -0.000025695 -0.000000576 -0.000035201 18 1 -0.000032964 0.000000473 -0.000040726 19 1 -0.000025707 0.000000572 -0.000035213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900360 RMS 0.000216387 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 47 Maximum DWI gradient std dev = 0.005490699 at pt 95 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 9.76833 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.847540 -0.744174 -0.894673 2 6 0 -0.847547 0.744129 -0.894680 3 6 0 -1.920082 1.416489 -0.141182 4 6 0 -2.870458 0.729126 0.520566 5 6 0 -2.870443 -0.729177 0.520585 6 6 0 -1.920055 -1.416537 -0.141151 7 6 0 0.079816 -1.471106 -1.540673 8 6 0 0.079814 1.471065 -1.540669 9 1 0 -1.907001 2.506646 -0.148549 10 1 0 -3.663212 1.229033 1.075604 11 1 0 -3.663183 -1.229086 1.075640 12 1 0 -1.906952 -2.506693 -0.148491 13 16 0 2.026881 -0.000047 0.724429 14 8 0 1.709138 0.000205 2.092347 15 8 0 3.158503 0.000040 -0.110027 16 1 0 0.885719 1.043926 -2.121333 17 1 0 0.088843 2.551215 -1.547307 18 1 0 0.885705 -1.043964 -2.121355 19 1 0 0.088856 -2.551256 -1.547302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488303 0.000000 3 C 2.527164 1.473145 0.000000 4 C 2.875016 2.468870 1.346697 0.000000 5 C 2.468870 2.875016 2.438238 1.458304 0.000000 6 C 1.473145 2.527164 2.833025 2.438238 1.346697 7 C 1.343777 2.486881 3.781054 4.218276 3.674680 8 C 2.486881 1.343777 2.441541 3.674680 4.218276 9 H 3.499569 2.187606 1.090260 2.129681 3.441876 10 H 3.962770 3.470608 2.134060 1.089235 2.184289 11 H 3.470608 3.962770 3.393837 2.184288 1.089235 12 H 2.187606 3.499569 3.923211 3.441876 2.129680 13 S 3.381938 3.381959 4.281865 4.955520 4.955498 14 O 4.001623 4.001549 4.490629 4.896379 4.896427 15 O 4.149446 4.149432 5.272506 6.105537 6.105540 16 H 2.776001 2.144473 3.454318 4.602999 4.922639 17 H 3.487453 2.137360 2.701956 4.043955 4.877963 18 H 2.144473 2.775999 4.224613 4.922638 4.602998 19 H 2.137360 3.487453 4.664333 4.877963 4.043955 6 7 8 9 10 6 C 0.000000 7 C 2.441541 0.000000 8 C 3.781054 2.942171 0.000000 9 H 3.923211 4.659180 2.637776 0.000000 10 H 3.393837 5.305273 4.573151 2.493015 0.000000 11 H 2.134060 4.573151 5.305273 4.305636 2.458119 12 H 1.090260 2.637776 4.659180 5.013339 4.305636 13 S 4.281819 3.329528 3.329550 4.745632 5.831905 14 O 4.490736 4.244794 4.244635 4.937643 5.604100 15 O 5.272514 3.699909 3.699861 5.651892 7.032207 16 H 4.224614 2.704077 1.081249 3.718966 5.563043 17 H 4.664333 4.022337 1.080208 2.437602 4.765055 18 H 3.454318 1.081249 2.704076 4.929300 6.006639 19 H 2.701957 1.080208 4.022336 5.614474 5.937022 11 12 13 14 15 11 H 0.000000 12 H 2.493015 0.000000 13 S 5.831871 4.745556 0.000000 14 O 5.604167 4.937813 1.404336 0.000000 15 O 7.032209 5.651905 1.406018 2.636496 0.000000 16 H 6.006640 4.929302 3.238902 4.418424 3.209454 17 H 5.937022 5.614474 3.927558 4.730760 4.242296 18 H 5.563042 3.718966 3.238909 4.418553 3.209516 19 H 4.765055 2.437603 3.927514 4.730994 4.242358 16 17 18 19 16 H 0.000000 17 H 1.799009 0.000000 18 H 2.087890 3.726906 0.000000 19 H 3.726907 5.102470 1.799010 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5178269 0.5980493 0.5851553 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2356360301 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000373 0.000000 -0.000495 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122299674227E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.73D-05 Max=8.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.78D-06 Max=5.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.69D-07 Max=6.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.05D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.29D-08 Max=2.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.56D-09 Max=6.82D-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 -0.000192986 -0.000004912 -0.000249907 2 6 -0.000192959 0.000004875 -0.000249869 3 6 -0.000090893 -0.000007462 -0.000096235 4 6 0.000021291 0.000004674 0.000044911 5 6 0.000021272 -0.000004673 0.000044889 6 6 -0.000090940 0.000007449 -0.000096272 7 6 -0.000291633 0.000007345 -0.000379420 8 6 -0.000291530 -0.000007387 -0.000379320 9 1 -0.000008034 -0.000000788 -0.000009182 10 1 0.000011877 -0.000001093 0.000011427 11 1 0.000011873 0.000001094 0.000011424 12 1 -0.000008041 0.000000787 -0.000009187 13 16 0.000509251 -0.000000651 0.000871506 14 8 0.000705057 0.000000395 0.000505545 15 8 -0.000000184 0.000000354 0.000124785 16 1 -0.000031951 -0.000000394 -0.000038940 17 1 -0.000024749 -0.000000543 -0.000033596 18 1 -0.000031961 0.000000389 -0.000038950 19 1 -0.000024761 0.000000540 -0.000033608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871506 RMS 0.000209179 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 47 Maximum DWI gradient std dev = 0.005716180 at pt 95 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 10.01256 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.852970 -0.744162 -0.901654 2 6 0 -0.852976 0.744117 -0.901660 3 6 0 -1.922546 1.416479 -0.143947 4 6 0 -2.870057 0.729128 0.521908 5 6 0 -2.870042 -0.729178 0.521926 6 6 0 -1.922521 -1.416527 -0.143917 7 6 0 0.071757 -1.471045 -1.551425 8 6 0 0.071758 1.471002 -1.551418 9 1 0 -1.909678 2.506634 -0.151637 10 1 0 -3.660509 1.229027 1.080216 11 1 0 -3.660481 -1.229080 1.080250 12 1 0 -1.909631 -2.506682 -0.151581 13 16 0 2.032172 -0.000055 0.733472 14 8 0 1.723886 0.000214 2.103591 15 8 0 3.158788 0.000048 -0.107737 16 1 0 0.875813 1.043582 -2.134418 17 1 0 0.080677 2.551125 -1.558497 18 1 0 0.875796 -1.043621 -2.134444 19 1 0 0.080685 -2.551168 -1.558496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488279 0.000000 3 C 2.527150 1.473153 0.000000 4 C 2.875022 2.468884 1.346697 0.000000 5 C 2.468884 2.875022 2.438233 1.458306 0.000000 6 C 1.473153 2.527150 2.833007 2.438234 1.346697 7 C 1.343756 2.486818 3.781010 4.218262 3.674688 8 C 2.486818 1.343756 2.441556 3.674688 4.218262 9 H 3.499547 2.187606 1.090257 2.129676 3.441870 10 H 3.962772 3.470621 2.134064 1.089230 2.184283 11 H 3.470621 3.962772 3.393827 2.184283 1.089230 12 H 2.187606 3.499547 3.923189 3.441870 2.129676 13 S 3.398732 3.398754 4.291414 4.960678 4.960653 14 O 4.028124 4.028045 4.511508 4.912978 4.913029 15 O 4.156724 4.156706 5.275183 6.105325 6.105329 16 H 2.775685 2.144314 3.454249 4.602878 4.922426 17 H 3.487414 2.137387 2.702087 4.044081 4.878042 18 H 2.144313 2.775683 4.224322 4.922424 4.602878 19 H 2.137387 3.487414 4.664344 4.878043 4.044082 6 7 8 9 10 6 C 0.000000 7 C 2.441556 0.000000 8 C 3.781009 2.942047 0.000000 9 H 3.923190 4.659122 2.637803 0.000000 10 H 3.393827 5.305255 4.573168 2.493020 0.000000 11 H 2.134064 4.573168 5.305255 4.305626 2.458106 12 H 1.090257 2.637804 4.659122 5.013315 4.305626 13 S 4.291364 3.350790 3.350814 4.754481 5.834166 14 O 4.511621 4.272385 4.272217 4.956912 5.616848 15 O 5.275196 3.711888 3.711830 5.654578 7.030252 16 H 4.224323 2.703652 1.081241 3.718991 5.562956 17 H 4.664344 4.022186 1.080183 2.437775 4.765210 18 H 3.454249 1.081240 2.703651 4.928965 6.006416 19 H 2.702088 1.080183 4.022186 5.614459 5.937104 11 12 13 14 15 11 H 0.000000 12 H 2.493020 0.000000 13 S 5.834129 4.754400 0.000000 14 O 5.616921 4.957093 1.404375 0.000000 15 O 7.030257 5.654599 1.406021 2.636080 0.000000 16 H 6.006417 4.928967 3.263608 4.446186 3.226201 17 H 5.937104 5.614459 3.945881 4.755857 4.252936 18 H 5.562955 3.718992 3.263614 4.446323 3.226273 19 H 4.765210 2.437776 3.945833 4.756105 4.253013 16 17 18 19 16 H 0.000000 17 H 1.799059 0.000000 18 H 2.087204 3.726410 0.000000 19 H 3.726411 5.102293 1.799059 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5094336 0.5962930 0.5822186 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9548044624 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000375 0.000000 -0.000494 Rot= 1.000000 0.000000 -0.000066 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123220028253E-01 A.U. after 11 cycles NFock= 10 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=1.48D-02 Max=2.55D-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=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.69D-05 Max=8.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.76D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.65D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.23D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.50D-09 Max=6.74D-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 -0.000186180 -0.000004824 -0.000239877 2 6 -0.000186146 0.000004787 -0.000239828 3 6 -0.000088137 -0.000007272 -0.000093377 4 6 0.000019297 0.000004535 0.000040265 5 6 0.000019277 -0.000004534 0.000040243 6 6 -0.000088184 0.000007261 -0.000093418 7 6 -0.000280998 0.000007122 -0.000362890 8 6 -0.000280892 -0.000007161 -0.000362787 9 1 -0.000007765 -0.000000768 -0.000008866 10 1 0.000011321 -0.000001064 0.000010578 11 1 0.000011318 0.000001065 0.000010577 12 1 -0.000007772 0.000000767 -0.000008872 13 16 0.000492760 -0.000000695 0.000843103 14 8 0.000688046 0.000000420 0.000484981 15 8 -0.000006458 0.000000371 0.000118671 16 1 -0.000030924 -0.000000324 -0.000037193 17 1 -0.000023808 -0.000000517 -0.000032047 18 1 -0.000030934 0.000000320 -0.000037204 19 1 -0.000023821 0.000000514 -0.000032060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843103 RMS 0.000202086 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 47 Maximum DWI gradient std dev = 0.005961094 at pt 95 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 10.25680 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.858402 -0.744150 -0.908600 2 6 0 -0.858407 0.744104 -0.908604 3 6 0 -1.925026 1.416469 -0.146729 4 6 0 -2.869694 0.729129 0.523164 5 6 0 -2.869679 -0.729179 0.523181 6 6 0 -1.925002 -1.416518 -0.146700 7 6 0 0.063712 -1.470985 -1.562086 8 6 0 0.063716 1.470941 -1.562075 9 1 0 -1.912364 2.506621 -0.154730 10 1 0 -3.657861 1.229020 1.084689 11 1 0 -3.657834 -1.229073 1.084722 12 1 0 -1.912320 -2.506670 -0.154676 13 16 0 2.037471 -0.000063 0.742532 14 8 0 1.738799 0.000223 2.114822 15 8 0 3.158959 0.000056 -0.105513 16 1 0 0.865908 1.043255 -2.147427 17 1 0 0.072535 2.551039 -1.569561 18 1 0 0.865888 -1.043296 -2.147457 19 1 0 0.072539 -2.551083 -1.569565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488255 0.000000 3 C 2.527135 1.473161 0.000000 4 C 2.875029 2.468898 1.346696 0.000000 5 C 2.468898 2.875029 2.438229 1.458308 0.000000 6 C 1.473161 2.527135 2.832987 2.438229 1.346697 7 C 1.343736 2.486757 3.780966 4.218250 3.674697 8 C 2.486757 1.343736 2.441570 3.674697 4.218250 9 H 3.499525 2.187606 1.090255 2.129671 3.441863 10 H 3.962773 3.470634 2.134068 1.089224 2.184277 11 H 3.470634 3.962773 3.393817 2.184277 1.089224 12 H 2.187606 3.499525 3.923168 3.441863 2.129671 13 S 3.415550 3.415574 4.301015 4.965894 4.965868 14 O 4.054703 4.054620 4.532546 4.929795 4.929849 15 O 4.163890 4.163868 5.277767 6.105033 6.105040 16 H 2.775384 2.144163 3.454185 4.602765 4.922224 17 H 3.487376 2.137412 2.702212 4.044201 4.878117 18 H 2.144162 2.775383 4.224045 4.922222 4.602764 19 H 2.137412 3.487376 4.664354 4.878118 4.044202 6 7 8 9 10 6 C 0.000000 7 C 2.441570 0.000000 8 C 3.780966 2.941925 0.000000 9 H 3.923168 4.659064 2.637830 0.000000 10 H 3.393817 5.305238 4.573185 2.493026 0.000000 11 H 2.134068 4.573185 5.305238 4.305615 2.458093 12 H 1.090255 2.637831 4.659064 5.013291 4.305615 13 S 4.300961 3.372032 3.372058 4.763375 5.836482 14 O 4.532667 4.300002 4.299824 4.976333 5.629836 15 O 5.277787 3.723724 3.723655 5.657173 7.028226 16 H 4.224046 2.703247 1.081232 3.719016 5.562874 17 H 4.664354 4.022040 1.080160 2.437939 4.765357 18 H 3.454184 1.081232 2.703246 4.928647 6.006204 19 H 2.702212 1.080160 4.022040 5.614443 5.937182 11 12 13 14 15 11 H 0.000000 12 H 2.493026 0.000000 13 S 5.836442 4.763288 0.000000 14 O 5.629913 4.976525 1.404416 0.000000 15 O 7.028235 5.657205 1.406028 2.635667 0.000000 16 H 6.006206 4.928649 3.288303 4.473994 3.242801 17 H 5.937181 5.614443 3.964198 4.780980 4.263444 18 H 5.562873 3.719016 3.288310 4.474140 3.242884 19 H 4.765358 2.437940 3.964146 4.781244 4.263537 16 17 18 19 16 H 0.000000 17 H 1.799106 0.000000 18 H 2.086551 3.725938 0.000000 19 H 3.725939 5.102122 1.799106 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5012227 0.5945138 0.5792934 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.6762225785 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000375 0.000000 -0.000493 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124107461052E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.60D-07 Max=6.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.16D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.44D-09 Max=6.67D-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 -0.000179405 -0.000004754 -0.000230025 2 6 -0.000179374 0.000004719 -0.000229982 3 6 -0.000085422 -0.000007097 -0.000090568 4 6 0.000017435 0.000004423 0.000035877 5 6 0.000017418 -0.000004424 0.000035857 6 6 -0.000085472 0.000007084 -0.000090610 7 6 -0.000270362 0.000006915 -0.000346650 8 6 -0.000270248 -0.000006954 -0.000346535 9 1 -0.000007508 -0.000000748 -0.000008563 10 1 0.000010790 -0.000001035 0.000009771 11 1 0.000010787 0.000001036 0.000009768 12 1 -0.000007516 0.000000747 -0.000008569 13 16 0.000476157 -0.000000748 0.000814982 14 8 0.000670949 0.000000449 0.000464534 15 8 -0.000012723 0.000000392 0.000112752 16 1 -0.000029872 -0.000000263 -0.000035469 17 1 -0.000022868 -0.000000495 -0.000030537 18 1 -0.000029883 0.000000260 -0.000035479 19 1 -0.000022883 0.000000492 -0.000030553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000814982 RMS 0.000195057 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006241276 at pt 95 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 10.50103 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.863835 -0.744138 -0.915508 2 6 0 -0.863839 0.744091 -0.915511 3 6 0 -1.927520 1.416460 -0.149530 4 6 0 -2.869367 0.729129 0.524333 5 6 0 -2.869354 -0.729180 0.524350 6 6 0 -1.927498 -1.416509 -0.149503 7 6 0 0.055686 -1.470926 -1.572652 8 6 0 0.055694 1.470880 -1.572638 9 1 0 -1.915062 2.506609 -0.157832 10 1 0 -3.655267 1.229014 1.089024 11 1 0 -3.655241 -1.229066 1.089057 12 1 0 -1.915021 -2.506658 -0.157781 13 16 0 2.042773 -0.000072 0.751610 14 8 0 1.753882 0.000234 2.126037 15 8 0 3.159005 0.000066 -0.103356 16 1 0 0.856014 1.042943 -2.160349 17 1 0 0.064422 2.550955 -1.580500 18 1 0 0.855990 -1.042985 -2.160383 19 1 0 0.064421 -2.551000 -1.580511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488230 0.000000 3 C 2.527119 1.473168 0.000000 4 C 2.875034 2.468911 1.346696 0.000000 5 C 2.468911 2.875034 2.438224 1.458309 0.000000 6 C 1.473168 2.527119 2.832968 2.438224 1.346696 7 C 1.343718 2.486697 3.780923 4.218238 3.674706 8 C 2.486697 1.343718 2.441585 3.674706 4.218238 9 H 3.499502 2.187606 1.090253 2.129667 3.441857 10 H 3.962773 3.470646 2.134071 1.089219 2.184271 11 H 3.470646 3.962773 3.393807 2.184271 1.089219 12 H 2.187605 3.499501 3.923146 3.441857 2.129667 13 S 3.432388 3.432414 4.310667 4.971168 4.971140 14 O 4.081364 4.081275 4.553749 4.946835 4.946894 15 O 4.170932 4.170905 5.280251 6.104655 6.104664 16 H 2.775098 2.144021 3.454124 4.602659 4.922032 17 H 3.487337 2.137437 2.702331 4.044317 4.878189 18 H 2.144020 2.775096 4.223781 4.922030 4.602658 19 H 2.137437 3.487337 4.664362 4.878189 4.044317 6 7 8 9 10 6 C 0.000000 7 C 2.441585 0.000000 8 C 3.780923 2.941806 0.000000 9 H 3.923146 4.659007 2.637857 0.000000 10 H 3.393807 5.305221 4.573202 2.493033 0.000000 11 H 2.134072 4.573202 5.305221 4.305604 2.458081 12 H 1.090252 2.637857 4.659007 5.013267 4.305604 13 S 4.310609 3.393247 3.393275 4.772316 5.838850 14 O 4.553877 4.327642 4.327452 4.995911 5.643066 15 O 5.280277 3.735403 3.735322 5.659672 7.026122 16 H 4.223783 2.702859 1.081225 3.719040 5.562796 17 H 4.664362 4.021898 1.080139 2.438096 4.765499 18 H 3.454123 1.081225 2.702858 4.928343 6.006003 19 H 2.702331 1.080138 4.021898 5.614426 5.937256 11 12 13 14 15 11 H 0.000000 12 H 2.493033 0.000000 13 S 5.838807 4.772222 0.000000 14 O 5.643149 4.996117 1.404460 0.000000 15 O 7.026135 5.659714 1.406038 2.635254 0.000000 16 H 6.006004 4.928345 3.312972 4.501835 3.259231 17 H 5.937255 5.614426 3.982506 4.806129 4.273808 18 H 5.562796 3.719040 3.312979 4.501991 3.259324 19 H 4.765499 2.438097 3.982450 4.806410 4.273918 16 17 18 19 16 H 0.000000 17 H 1.799151 0.000000 18 H 2.085928 3.725487 0.000000 19 H 3.725488 5.101955 1.799151 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4931942 0.5927124 0.5763805 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.3999621760 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000376 0.000000 -0.000491 Rot= 1.000000 0.000000 -0.000064 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124962213153E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.62D-05 Max=8.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=5.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.56D-07 Max=6.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.07D-08 Max=2.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.38D-09 Max=6.59D-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 -0.000172623 -0.000004656 -0.000220267 2 6 -0.000172593 0.000004619 -0.000220224 3 6 -0.000082722 -0.000006918 -0.000087779 4 6 0.000015658 0.000004309 0.000031704 5 6 0.000015642 -0.000004308 0.000031686 6 6 -0.000082774 0.000006907 -0.000087827 7 6 -0.000259657 0.000006705 -0.000330600 8 6 -0.000259523 -0.000006741 -0.000330465 9 1 -0.000007256 -0.000000729 -0.000008275 10 1 0.000010271 -0.000001008 0.000008991 11 1 0.000010269 0.000001010 0.000008990 12 1 -0.000007267 0.000000729 -0.000008282 13 16 0.000459408 -0.000000796 0.000786979 14 8 0.000653661 0.000000476 0.000444101 15 8 -0.000019022 0.000000411 0.000106948 16 1 -0.000028788 -0.000000214 -0.000033758 17 1 -0.000021932 -0.000000475 -0.000029069 18 1 -0.000028799 0.000000207 -0.000033768 19 1 -0.000021953 0.000000472 -0.000029087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000786979 RMS 0.000188049 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 14 Maximum DWI gradient std dev = 0.006551680 at pt 143 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 10.74526 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.869266 -0.744126 -0.922379 2 6 0 -0.869269 0.744078 -0.922381 3 6 0 -1.930031 1.416450 -0.152352 4 6 0 -2.869080 0.729130 0.525417 5 6 0 -2.869067 -0.729180 0.525433 6 6 0 -1.930010 -1.416499 -0.152326 7 6 0 0.047684 -1.470868 -1.583121 8 6 0 0.047696 1.470821 -1.583102 9 1 0 -1.917774 2.506597 -0.160947 10 1 0 -3.652730 1.229009 1.093220 11 1 0 -3.652705 -1.229060 1.093253 12 1 0 -1.917735 -2.506646 -0.160898 13 16 0 2.048077 -0.000082 0.760707 14 8 0 1.769143 0.000246 2.137237 15 8 0 3.158918 0.000076 -0.101272 16 1 0 0.846141 1.042643 -2.173172 17 1 0 0.056342 2.550873 -1.591316 18 1 0 0.846112 -1.042687 -2.173211 19 1 0 0.056333 -2.550920 -1.591333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488204 0.000000 3 C 2.527103 1.473175 0.000000 4 C 2.875039 2.468924 1.346697 0.000000 5 C 2.468924 2.875039 2.438219 1.458310 0.000000 6 C 1.473175 2.527103 2.832949 2.438219 1.346697 7 C 1.343701 2.486637 3.780881 4.218226 3.674716 8 C 2.486637 1.343701 2.441599 3.674716 4.218226 9 H 3.499478 2.187605 1.090250 2.129664 3.441850 10 H 3.962773 3.470658 2.134075 1.089214 2.184265 11 H 3.470657 3.962773 3.393797 2.184265 1.089214 12 H 2.187605 3.499478 3.923124 3.441850 2.129664 13 S 3.449243 3.449270 4.320369 4.976499 4.976469 14 O 4.108107 4.108012 4.575122 4.964106 4.964168 15 O 4.177837 4.177804 5.282625 6.104180 6.104193 16 H 2.774824 2.143886 3.454066 4.602557 4.921849 17 H 3.487298 2.137461 2.702445 4.044428 4.878257 18 H 2.143886 2.774822 4.223529 4.921848 4.602556 19 H 2.137460 3.487298 4.664368 4.878258 4.044428 6 7 8 9 10 6 C 0.000000 7 C 2.441599 0.000000 8 C 3.780881 2.941689 0.000000 9 H 3.923125 4.658952 2.637883 0.000000 10 H 3.393797 5.305205 4.573219 2.493039 0.000000 11 H 2.134075 4.573219 5.305205 4.305594 2.458068 12 H 1.090250 2.637883 4.658951 5.013243 4.305594 13 S 4.320306 3.414428 3.414458 4.781303 5.841270 14 O 4.575260 4.355303 4.355100 5.015656 5.656548 15 O 5.282659 3.746909 3.746814 5.662068 7.023933 16 H 4.223531 2.702486 1.081218 3.719063 5.562723 17 H 4.664368 4.021759 1.080118 2.438247 4.765635 18 H 3.454066 1.081218 2.702484 4.928052 6.005811 19 H 2.702446 1.080118 4.021758 5.614408 5.937326 11 12 13 14 15 11 H 0.000000 12 H 2.493039 0.000000 13 S 5.841224 4.781202 0.000000 14 O 5.656637 5.015875 1.404506 0.000000 15 O 7.023950 5.662121 1.406050 2.634843 0.000000 16 H 6.005812 4.928053 3.337600 4.529696 3.275463 17 H 5.937325 5.614408 4.000799 4.831303 4.284014 18 H 5.562723 3.719064 3.337608 4.529863 3.275570 19 H 4.765635 2.438247 4.000739 4.831604 4.284144 16 17 18 19 16 H 0.000000 17 H 1.799193 0.000000 18 H 2.085330 3.725053 0.000000 19 H 3.725054 5.101793 1.799194 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4853484 0.5908893 0.5734808 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1260962789 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000377 0.000000 -0.000490 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125784358725E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-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=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.59D-05 Max=8.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.69D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=6.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.96D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.30D-09 Max=6.49D-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 -0.000165785 -0.000004565 -0.000210551 2 6 -0.000165747 0.000004527 -0.000210494 3 6 -0.000080035 -0.000006739 -0.000085012 4 6 0.000013935 0.000004200 0.000027711 5 6 0.000013917 -0.000004199 0.000027689 6 6 -0.000080092 0.000006728 -0.000085060 7 6 -0.000248854 0.000006494 -0.000314674 8 6 -0.000248712 -0.000006530 -0.000314535 9 1 -0.000007006 -0.000000711 -0.000007985 10 1 0.000009758 -0.000000980 0.000008239 11 1 0.000009755 0.000000981 0.000008237 12 1 -0.000007015 0.000000711 -0.000007992 13 16 0.000442500 -0.000000848 0.000758964 14 8 0.000636120 0.000000506 0.000423602 15 8 -0.000025383 0.000000431 0.000101231 16 1 -0.000027673 -0.000000165 -0.000032057 17 1 -0.000020989 -0.000000457 -0.000027613 18 1 -0.000027686 0.000000161 -0.000032070 19 1 -0.000021007 0.000000454 -0.000027631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000758964 RMS 0.000181038 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006902747 at pt 143 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 10.98950 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.874694 -0.744114 -0.929210 2 6 0 -0.874695 0.744064 -0.929210 3 6 0 -1.932559 1.416440 -0.155197 4 6 0 -2.868833 0.729130 0.526412 5 6 0 -2.868820 -0.729181 0.526428 6 6 0 -1.932540 -1.416490 -0.155173 7 6 0 0.039711 -1.470811 -1.593488 8 6 0 0.039727 1.470762 -1.593464 9 1 0 -1.920500 2.506585 -0.164078 10 1 0 -3.650253 1.229003 1.097276 11 1 0 -3.650229 -1.229053 1.097308 12 1 0 -1.920465 -2.506634 -0.164032 13 16 0 2.053380 -0.000093 0.769824 14 8 0 1.784590 0.000259 2.148420 15 8 0 3.158685 0.000087 -0.099267 16 1 0 0.836298 1.042355 -2.185884 17 1 0 0.048298 2.550793 -1.602005 18 1 0 0.836265 -1.042401 -2.185929 19 1 0 0.048282 -2.550841 -1.602030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488178 0.000000 3 C 2.527086 1.473181 0.000000 4 C 2.875043 2.468936 1.346697 0.000000 5 C 2.468936 2.875043 2.438213 1.458311 0.000000 6 C 1.473181 2.527086 2.832929 2.438214 1.346697 7 C 1.343685 2.486579 3.780839 4.218215 3.674726 8 C 2.486579 1.343685 2.441613 3.674726 4.218215 9 H 3.499454 2.187605 1.090248 2.129661 3.441843 10 H 3.962772 3.470668 2.134079 1.089209 2.184259 11 H 3.470668 3.962772 3.393787 2.184259 1.089209 12 H 2.187605 3.499454 3.923103 3.441843 2.129660 13 S 3.466108 3.466138 4.330120 4.981887 4.981854 14 O 4.134935 4.134834 4.596675 4.981617 4.981684 15 O 4.184590 4.184551 5.284880 6.103602 6.103618 16 H 2.774562 2.143759 3.454012 4.602462 4.921674 17 H 3.487259 2.137483 2.702555 4.044535 4.878322 18 H 2.143758 2.774560 4.223287 4.921673 4.602461 19 H 2.137483 3.487259 4.664373 4.878323 4.044535 6 7 8 9 10 6 C 0.000000 7 C 2.441614 0.000000 8 C 3.780839 2.941573 0.000000 9 H 3.923103 4.658896 2.637909 0.000000 10 H 3.393788 5.305190 4.573236 2.493045 0.000000 11 H 2.134079 4.573236 5.305189 4.305583 2.458056 12 H 1.090248 2.637909 4.658896 5.013219 4.305583 13 S 4.330053 3.435567 3.435600 4.790337 5.843743 14 O 4.596822 4.382981 4.382764 5.035574 5.670294 15 O 5.284921 3.758223 3.758113 5.664350 7.021652 16 H 4.223289 2.702126 1.081212 3.719087 5.562654 17 H 4.664373 4.021622 1.080098 2.438392 4.765766 18 H 3.454012 1.081212 2.702124 4.927772 6.005627 19 H 2.702556 1.080098 4.021621 5.614389 5.937393 11 12 13 14 15 11 H 0.000000 12 H 2.493045 0.000000 13 S 5.843693 4.790228 0.000000 14 O 5.670389 5.035810 1.404555 0.000000 15 O 7.021673 5.664416 1.406065 2.634432 0.000000 16 H 6.005628 4.927774 3.362171 4.557566 3.291470 17 H 5.937392 5.614389 4.019073 4.856502 4.294046 18 H 5.562653 3.719087 3.362180 4.557745 3.291592 19 H 4.765767 2.438393 4.019008 4.856825 4.294198 16 17 18 19 16 H 0.000000 17 H 1.799235 0.000000 18 H 2.084755 3.724634 0.000000 19 H 3.724635 5.101634 1.799235 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4776862 0.5890449 0.5705950 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8547000185 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000377 0.000000 -0.000488 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126573866564E-01 A.U. after 11 cycles NFock= 10 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=1.48D-02 Max=2.55D-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=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.67D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.47D-07 Max=6.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.82D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.21D-09 Max=6.37D-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 -0.000158877 -0.000004462 -0.000200842 2 6 -0.000158835 0.000004423 -0.000200772 3 6 -0.000077337 -0.000006556 -0.000082225 4 6 0.000012230 0.000004090 0.000023864 5 6 0.000012211 -0.000004091 0.000023840 6 6 -0.000077396 0.000006547 -0.000082275 7 6 -0.000237923 0.000006277 -0.000298822 8 6 -0.000237782 -0.000006309 -0.000298685 9 1 -0.000006758 -0.000000693 -0.000007700 10 1 0.000009244 -0.000000953 0.000007506 11 1 0.000009243 0.000000952 0.000007505 12 1 -0.000006766 0.000000691 -0.000007706 13 16 0.000425456 -0.000000904 0.000730886 14 8 0.000618273 0.000000540 0.000402980 15 8 -0.000031817 0.000000451 0.000095561 16 1 -0.000026528 -0.000000121 -0.000030366 17 1 -0.000020040 -0.000000439 -0.000026176 18 1 -0.000026542 0.000000119 -0.000030380 19 1 -0.000020055 0.000000438 -0.000026194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000730886 RMS 0.000174007 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007300467 at pt 143 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 11.23373 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.880115 -0.744101 -0.936000 2 6 0 -0.880114 0.744051 -0.935998 3 6 0 -1.935106 1.416430 -0.158066 4 6 0 -2.868629 0.729130 0.527316 5 6 0 -2.868618 -0.729181 0.527331 6 6 0 -1.935089 -1.416480 -0.158043 7 6 0 0.031772 -1.470754 -1.603748 8 6 0 0.031793 1.470705 -1.603718 9 1 0 -1.923244 2.506572 -0.167227 10 1 0 -3.647841 1.228997 1.101187 11 1 0 -3.647819 -1.229047 1.101217 12 1 0 -1.923212 -2.506622 -0.167184 13 16 0 2.058681 -0.000105 0.778961 14 8 0 1.800232 0.000274 2.159585 15 8 0 3.158294 0.000099 -0.097348 16 1 0 0.826496 1.042077 -2.198473 17 1 0 0.040295 2.550715 -1.612565 18 1 0 0.826458 -1.042124 -2.198524 19 1 0 0.040272 -2.550764 -1.612598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488152 0.000000 3 C 2.527069 1.473187 0.000000 4 C 2.875047 2.468948 1.346698 0.000000 5 C 2.468948 2.875046 2.438208 1.458311 0.000000 6 C 1.473187 2.527069 2.832910 2.438208 1.346698 7 C 1.343670 2.486521 3.780798 4.218205 3.674736 8 C 2.486521 1.343670 2.441628 3.674736 4.218204 9 H 3.499429 2.187604 1.090245 2.129658 3.441837 10 H 3.962771 3.470678 2.134083 1.089204 2.184252 11 H 3.470678 3.962770 3.393778 2.184252 1.089204 12 H 2.187604 3.499429 3.923081 3.441837 2.129657 13 S 3.482979 3.483012 4.339922 4.987334 4.987298 14 O 4.161851 4.161742 4.618414 4.999380 4.999452 15 O 4.191172 4.191126 5.287003 6.102909 6.102929 16 H 2.774309 2.143637 3.453961 4.602371 4.921507 17 H 3.487220 2.137505 2.702661 4.044638 4.878385 18 H 2.143636 2.774307 4.223055 4.921506 4.602370 19 H 2.137505 3.487220 4.664376 4.878386 4.044639 6 7 8 9 10 6 C 0.000000 7 C 2.441628 0.000000 8 C 3.780798 2.941459 0.000000 9 H 3.923081 4.658842 2.637935 0.000000 10 H 3.393778 5.305175 4.573253 2.493052 0.000000 11 H 2.134083 4.573253 5.305174 4.305573 2.458044 12 H 1.090245 2.637935 4.658841 5.013195 4.305573 13 S 4.339849 3.456656 3.456692 4.799420 5.846274 14 O 4.618573 4.410674 4.410442 5.055676 5.684318 15 O 5.287053 3.769322 3.769197 5.666509 7.019270 16 H 4.223057 2.701778 1.081207 3.719110 5.562589 17 H 4.664376 4.021487 1.080080 2.438531 4.765893 18 H 3.453961 1.081207 2.701776 4.927502 6.005450 19 H 2.702662 1.080079 4.021487 5.614369 5.937457 11 12 13 14 15 11 H 0.000000 12 H 2.493052 0.000000 13 S 5.846220 4.799301 0.000000 14 O 5.684420 5.055929 1.404606 0.000000 15 O 7.019297 5.666589 1.406082 2.634023 0.000000 16 H 6.005452 4.927504 3.386671 4.585432 3.307224 17 H 5.937457 5.614369 4.037321 4.881725 4.303887 18 H 5.562588 3.719111 3.386679 4.585624 3.307360 19 H 4.765894 2.438533 4.037250 4.882071 4.304061 16 17 18 19 16 H 0.000000 17 H 1.799275 0.000000 18 H 2.084201 3.724230 0.000000 19 H 3.724232 5.101478 1.799275 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4702089 0.5871798 0.5677239 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5858530284 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000377 0.000000 -0.000486 Rot= 1.000000 0.000000 -0.000060 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127330652558E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-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=1.48D-02 Max=2.55D-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=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.65D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.43D-07 Max=5.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.63D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.08D-09 Max=6.20D-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 -0.000151896 -0.000004347 -0.000191122 2 6 -0.000151855 0.000004311 -0.000191062 3 6 -0.000074612 -0.000006365 -0.000079388 4 6 0.000010511 0.000003969 0.000020130 5 6 0.000010491 -0.000003972 0.000020106 6 6 -0.000074670 0.000006353 -0.000079441 7 6 -0.000226856 0.000006051 -0.000283020 8 6 -0.000226709 -0.000006080 -0.000282869 9 1 -0.000006512 -0.000000673 -0.000007418 10 1 0.000008727 -0.000000925 0.000006792 11 1 0.000008724 0.000000926 0.000006790 12 1 -0.000006520 0.000000672 -0.000007425 13 16 0.000408323 -0.000000962 0.000702702 14 8 0.000600100 0.000000574 0.000382212 15 8 -0.000038334 0.000000474 0.000089934 16 1 -0.000025353 -0.000000084 -0.000028683 17 1 -0.000019087 -0.000000422 -0.000024761 18 1 -0.000025368 0.000000081 -0.000028697 19 1 -0.000019105 0.000000420 -0.000024781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702702 RMS 0.000166952 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007752074 at pt 143 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 11.47796 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.885527 -0.744088 -0.942745 2 6 0 -0.885524 0.744037 -0.942741 3 6 0 -1.937672 1.416420 -0.160960 4 6 0 -2.868474 0.729130 0.528125 5 6 0 -2.868464 -0.729181 0.528139 6 6 0 -1.937657 -1.416471 -0.160939 7 6 0 0.023874 -1.470698 -1.613893 8 6 0 0.023899 1.470648 -1.613858 9 1 0 -1.926006 2.506560 -0.170395 10 1 0 -3.645502 1.228991 1.104944 11 1 0 -3.645480 -1.229041 1.104974 12 1 0 -1.925977 -2.506611 -0.170355 13 16 0 2.063978 -0.000119 0.788120 14 8 0 1.816080 0.000290 2.170731 15 8 0 3.157730 0.000112 -0.095523 16 1 0 0.816747 1.041809 -2.210926 17 1 0 0.032339 2.550638 -1.622992 18 1 0 0.816703 -1.041857 -2.210983 19 1 0 0.032309 -2.550688 -1.623034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488125 0.000000 3 C 2.527052 1.473193 0.000000 4 C 2.875049 2.468959 1.346698 0.000000 5 C 2.468959 2.875049 2.438203 1.458311 0.000000 6 C 1.473193 2.527052 2.832891 2.438203 1.346698 7 C 1.343656 2.486464 3.780758 4.218194 3.674747 8 C 2.486464 1.343656 2.441642 3.674747 4.218194 9 H 3.499405 2.187603 1.090243 2.129655 3.441830 10 H 3.962768 3.470688 2.134087 1.089199 2.184246 11 H 3.470688 3.962768 3.393768 2.184246 1.089199 12 H 2.187603 3.499404 3.923059 3.441830 2.129655 13 S 3.499852 3.499887 4.349774 4.992843 4.992805 14 O 4.188856 4.188739 4.640351 5.017411 5.017488 15 O 4.197564 4.197512 5.288982 6.102093 6.102117 16 H 2.774067 2.143522 3.453913 4.602284 4.921347 17 H 3.487181 2.137527 2.702764 4.044738 4.878445 18 H 2.143521 2.774064 4.222831 4.921345 4.602283 19 H 2.137526 3.487181 4.664379 4.878446 4.044739 6 7 8 9 10 6 C 0.000000 7 C 2.441643 0.000000 8 C 3.780758 2.941346 0.000000 9 H 3.923059 4.658788 2.637960 0.000000 10 H 3.393768 5.305160 4.573269 2.493059 0.000000 11 H 2.134087 4.573270 5.305159 4.305563 2.458031 12 H 1.090243 2.637960 4.658787 5.013170 4.305563 13 S 4.349695 3.477686 3.477725 4.808551 5.848867 14 O 4.640522 4.438378 4.438128 5.075970 5.698639 15 O 5.289041 3.780184 3.780041 5.668532 7.016782 16 H 4.222833 2.701442 1.081203 3.719134 5.562526 17 H 4.664379 4.021355 1.080062 2.438667 4.766015 18 H 3.453913 1.081203 2.701440 4.927242 6.005281 19 H 2.702764 1.080061 4.021355 5.614349 5.937519 11 12 13 14 15 11 H 0.000000 12 H 2.493059 0.000000 13 S 5.848808 4.808421 0.000000 14 O 5.698749 5.076242 1.404659 0.000000 15 O 7.016814 5.668627 1.406101 2.633616 0.000000 16 H 6.005283 4.927245 3.411082 4.613279 3.322689 17 H 5.937518 5.614349 4.055536 4.906968 4.313515 18 H 5.562525 3.719134 3.411090 4.613486 3.322842 19 H 4.766016 2.438668 4.055459 4.907340 4.313714 16 17 18 19 16 H 0.000000 17 H 1.799313 0.000000 18 H 2.083666 3.723839 0.000000 19 H 3.723841 5.101326 1.799313 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4629185 0.5852941 0.5648682 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3196420676 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000377 0.000000 -0.000483 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128054621331E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-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=1.48D-02 Max=2.55D-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=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.48D-05 Max=8.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.63D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.38D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.48D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.88D-09 Max=6.04D-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 -0.000144838 -0.000004227 -0.000181397 2 6 -0.000144797 0.000004190 -0.000181329 3 6 -0.000071872 -0.000006166 -0.000076527 4 6 0.000008765 0.000003848 0.000016516 5 6 0.000008747 -0.000003853 0.000016491 6 6 -0.000071930 0.000006155 -0.000076582 7 6 -0.000215673 0.000005812 -0.000267271 8 6 -0.000215514 -0.000005839 -0.000267111 9 1 -0.000006264 -0.000000652 -0.000007133 10 1 0.000008202 -0.000000894 0.000006095 11 1 0.000008200 0.000000894 0.000006093 12 1 -0.000006273 0.000000651 -0.000007140 13 16 0.000391150 -0.000001022 0.000674409 14 8 0.000581604 0.000000608 0.000361284 15 8 -0.000044920 0.000000499 0.000084369 16 1 -0.000024151 -0.000000049 -0.000027012 17 1 -0.000018125 -0.000000405 -0.000023355 18 1 -0.000024166 0.000000046 -0.000027026 19 1 -0.000018145 0.000000404 -0.000023375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674409 RMS 0.000159877 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008269268 at pt 143 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 11.72220 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.890926 -0.744075 -0.949440 2 6 0 -0.890921 0.744023 -0.949434 3 6 0 -1.940260 1.416410 -0.163880 4 6 0 -2.868373 0.729130 0.528833 5 6 0 -2.868363 -0.729181 0.528846 6 6 0 -1.940246 -1.416462 -0.163862 7 6 0 0.016023 -1.470644 -1.623918 8 6 0 0.016054 1.470591 -1.623876 9 1 0 -1.928788 2.506548 -0.173585 10 1 0 -3.643244 1.228985 1.108542 11 1 0 -3.643224 -1.229034 1.108570 12 1 0 -1.928763 -2.506599 -0.173549 13 16 0 2.069269 -0.000134 0.797303 14 8 0 1.832146 0.000309 2.181857 15 8 0 3.156977 0.000127 -0.093803 16 1 0 0.807062 1.041549 -2.223227 17 1 0 0.024437 2.550563 -1.633279 18 1 0 0.807011 -1.041599 -2.223292 19 1 0 0.024398 -2.550614 -1.633331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488098 0.000000 3 C 2.527034 1.473198 0.000000 4 C 2.875052 2.468970 1.346699 0.000000 5 C 2.468970 2.875051 2.438198 1.458311 0.000000 6 C 1.473198 2.527034 2.832872 2.438198 1.346699 7 C 1.343643 2.486408 3.780718 4.218184 3.674757 8 C 2.486408 1.343643 2.441657 3.674757 4.218184 9 H 3.499380 2.187602 1.090241 2.129653 3.441824 10 H 3.962766 3.470697 2.134091 1.089193 2.184239 11 H 3.470697 3.962765 3.393758 2.184239 1.089193 12 H 2.187602 3.499379 3.923038 3.441824 2.129653 13 S 3.516719 3.516758 4.359678 4.998421 4.998379 14 O 4.215952 4.215826 4.662496 5.035727 5.035810 15 O 4.203745 4.203684 5.290802 6.101144 6.101172 16 H 2.773833 2.143412 3.453868 4.602201 4.921193 17 H 3.487142 2.137547 2.702863 4.044835 4.878503 18 H 2.143411 2.773830 4.222616 4.921191 4.602200 19 H 2.137547 3.487142 4.664381 4.878504 4.044836 6 7 8 9 10 6 C 0.000000 7 C 2.441657 0.000000 8 C 3.780718 2.941235 0.000000 9 H 3.923038 4.658734 2.637984 0.000000 10 H 3.393758 5.305145 4.573286 2.493065 0.000000 11 H 2.134091 4.573287 5.305144 4.305553 2.458019 12 H 1.090241 2.637985 4.658734 5.013146 4.305553 13 S 4.359592 3.498647 3.498690 4.817732 5.851531 14 O 4.662680 4.466086 4.465817 5.096466 5.713278 15 O 5.290871 3.790780 3.790618 5.670407 7.014181 16 H 4.222618 2.701116 1.081199 3.719157 5.562467 17 H 4.664381 4.021226 1.080045 2.438797 4.766134 18 H 3.453867 1.081199 2.701114 4.926992 6.005118 19 H 2.702863 1.080044 4.021225 5.614328 5.937578 11 12 13 14 15 11 H 0.000000 12 H 2.493065 0.000000 13 S 5.851466 4.817590 0.000000 14 O 5.713397 5.096759 1.404713 0.000000 15 O 7.014219 5.670519 1.406122 2.633212 0.000000 16 H 6.005120 4.926994 3.435386 4.641094 3.337830 17 H 5.937577 5.614328 4.073711 4.932228 4.322906 18 H 5.562466 3.719157 3.435395 4.641316 3.338002 19 H 4.766135 2.438799 4.073626 4.932628 4.323133 16 17 18 19 16 H 0.000000 17 H 1.799350 0.000000 18 H 2.083149 3.723462 0.000000 19 H 3.723463 5.101177 1.799351 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4558175 0.5833880 0.5620286 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0561582676 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000377 0.000000 -0.000481 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128745712024E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-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=1.48D-02 Max=2.55D-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=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.61D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.34D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.47D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.50D-09 Max=5.87D-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 -0.000137710 -0.000004095 -0.000171659 2 6 -0.000137666 0.000004060 -0.000171588 3 6 -0.000069123 -0.000005953 -0.000073635 4 6 0.000006990 0.000003722 0.000013014 5 6 0.000006971 -0.000003729 0.000012987 6 6 -0.000069185 0.000005942 -0.000073690 7 6 -0.000204389 0.000005561 -0.000251593 8 6 -0.000204221 -0.000005586 -0.000251425 9 1 -0.000006017 -0.000000631 -0.000006848 10 1 0.000007665 -0.000000864 0.000005415 11 1 0.000007662 0.000000863 0.000005413 12 1 -0.000006025 0.000000629 -0.000006856 13 16 0.000373991 -0.000001083 0.000646023 14 8 0.000562809 0.000000643 0.000340200 15 8 -0.000051552 0.000000524 0.000078897 16 1 -0.000022923 -0.000000017 -0.000025349 17 1 -0.000017158 -0.000000388 -0.000021959 18 1 -0.000022940 0.000000014 -0.000025366 19 1 -0.000017179 0.000000386 -0.000021980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646023 RMS 0.000152792 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008862808 at pt 143 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 11.96643 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.896308 -0.744062 -0.956083 2 6 0 -0.896301 0.744009 -0.956074 3 6 0 -1.942870 1.416400 -0.166829 4 6 0 -2.868331 0.729130 0.529435 5 6 0 -2.868322 -0.729181 0.529447 6 6 0 -1.942859 -1.416452 -0.166813 7 6 0 0.008228 -1.470590 -1.633812 8 6 0 0.008265 1.470536 -1.633763 9 1 0 -1.931592 2.506535 -0.176797 10 1 0 -3.641078 1.228978 1.111968 11 1 0 -3.641059 -1.229028 1.111995 12 1 0 -1.931570 -2.506587 -0.176765 13 16 0 2.074555 -0.000151 0.806509 14 8 0 1.848443 0.000329 2.192961 15 8 0 3.156019 0.000143 -0.092199 16 1 0 0.797454 1.041299 -2.235362 17 1 0 0.016596 2.550489 -1.643420 18 1 0 0.797397 -1.041350 -2.235435 19 1 0 0.016547 -2.550542 -1.643483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488071 0.000000 3 C 2.527016 1.473203 0.000000 4 C 2.875054 2.468980 1.346700 0.000000 5 C 2.468980 2.875053 2.438192 1.458311 0.000000 6 C 1.473203 2.527016 2.832853 2.438192 1.346700 7 C 1.343631 2.486352 3.780679 4.218175 3.674768 8 C 2.486353 1.343631 2.441671 3.674768 4.218174 9 H 3.499354 2.187601 1.090239 2.129651 3.441817 10 H 3.962762 3.470705 2.134094 1.089188 2.184232 11 H 3.470705 3.962762 3.393748 2.184232 1.089188 12 H 2.187601 3.499354 3.923016 3.441817 2.129651 13 S 3.533576 3.533618 4.369634 5.004072 5.004026 14 O 4.243142 4.243006 4.684861 5.054348 5.054437 15 O 4.209690 4.209621 5.292449 6.100052 6.100085 16 H 2.773607 2.143307 3.453825 4.602123 4.921045 17 H 3.487104 2.137568 2.702959 4.044929 4.878559 18 H 2.143305 2.773605 4.222408 4.921043 4.602121 19 H 2.137567 3.487103 4.664382 4.878560 4.044930 6 7 8 9 10 6 C 0.000000 7 C 2.441671 0.000000 8 C 3.780679 2.941126 0.000000 9 H 3.923017 4.658682 2.638008 0.000000 10 H 3.393749 5.305130 4.573302 2.493072 0.000000 11 H 2.134094 4.573303 5.305130 4.305543 2.458007 12 H 1.090239 2.638009 4.658682 5.013122 4.305543 13 S 4.369540 3.519527 3.519574 4.826963 5.854274 14 O 4.685059 4.493794 4.493504 5.117176 5.728261 15 O 5.292529 3.801081 3.800898 5.672119 7.011460 16 H 4.222411 2.700801 1.081196 3.719180 5.562410 17 H 4.664382 4.021099 1.080028 2.438923 4.766249 18 H 3.453824 1.081196 2.700798 4.926749 6.004961 19 H 2.702959 1.080028 4.021099 5.614307 5.937635 11 12 13 14 15 11 H 0.000000 12 H 2.493072 0.000000 13 S 5.854203 4.826809 0.000000 14 O 5.728389 5.117493 1.404768 0.000000 15 O 7.011505 5.672249 1.406144 2.632813 0.000000 16 H 6.004963 4.926752 3.459564 4.668858 3.352608 17 H 5.937634 5.614307 4.091835 4.957499 4.332035 18 H 5.562409 3.719180 3.459574 4.669099 3.352800 19 H 4.766250 2.438925 4.091742 4.957932 4.332293 16 17 18 19 16 H 0.000000 17 H 1.799387 0.000000 18 H 2.082649 3.723096 0.000000 19 H 3.723098 5.101032 1.799387 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4489091 0.5814617 0.5592059 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7955031786 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000376 0.000000 -0.000478 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129403919046E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-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=1.48D-02 Max=2.55D-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=1.66D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.40D-05 Max=8.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.58D-06 Max=5.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.31D-07 Max=5.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.47D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=6.15D-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 -0.000130533 -0.000003955 -0.000161928 2 6 -0.000130487 0.000003917 -0.000161851 3 6 -0.000066364 -0.000005728 -0.000070707 4 6 0.000005165 0.000003591 0.000009616 5 6 0.000005146 -0.000003596 0.000009589 6 6 -0.000066426 0.000005715 -0.000070767 7 6 -0.000193029 0.000005297 -0.000236013 8 6 -0.000192849 -0.000005321 -0.000235832 9 1 -0.000005768 -0.000000607 -0.000006560 10 1 0.000007115 -0.000000829 0.000004754 11 1 0.000007113 0.000000828 0.000004752 12 1 -0.000005777 0.000000607 -0.000006566 13 16 0.000356905 -0.000001147 0.000617573 14 8 0.000543761 0.000000681 0.000318974 15 8 -0.000058203 0.000000548 0.000073575 16 1 -0.000021677 0.000000014 -0.000023706 17 1 -0.000016189 -0.000000370 -0.000020579 18 1 -0.000021693 -0.000000015 -0.000023721 19 1 -0.000016211 0.000000368 -0.000020604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617573 RMS 0.000145713 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.009549222 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 12.21066 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.901669 -0.744049 -0.962666 2 6 0 -0.901659 0.743995 -0.962655 3 6 0 -1.945505 1.416391 -0.169806 4 6 0 -2.868357 0.729130 0.529924 5 6 0 -2.868349 -0.729180 0.529935 6 6 0 -1.945497 -1.416443 -0.169793 7 6 0 0.000496 -1.470538 -1.643566 8 6 0 0.000541 1.470483 -1.643509 9 1 0 -1.934419 2.506523 -0.180034 10 1 0 -3.639016 1.228972 1.115211 11 1 0 -3.638998 -1.229022 1.115237 12 1 0 -1.934402 -2.506575 -0.180006 13 16 0 2.079832 -0.000170 0.815740 14 8 0 1.864987 0.000351 2.204039 15 8 0 3.154836 0.000161 -0.090721 16 1 0 0.787938 1.041057 -2.247313 17 1 0 0.008824 2.550418 -1.653405 18 1 0 0.787873 -1.041110 -2.247396 19 1 0 0.008764 -2.550472 -1.653481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488044 0.000000 3 C 2.526998 1.473207 0.000000 4 C 2.875055 2.468990 1.346701 0.000000 5 C 2.468990 2.875055 2.438187 1.458310 0.000000 6 C 1.473207 2.526998 2.832834 2.438187 1.346702 7 C 1.343620 2.486298 3.780641 4.218165 3.674778 8 C 2.486298 1.343619 2.441685 3.674778 4.218164 9 H 3.499329 2.187600 1.090237 2.129650 3.441810 10 H 3.962758 3.470713 2.134097 1.089183 2.184225 11 H 3.470713 3.962758 3.393738 2.184224 1.089183 12 H 2.187600 3.499329 3.922995 3.441810 2.129649 13 S 3.550413 3.550460 4.379645 5.009805 5.009755 14 O 4.270426 4.270279 4.707458 5.073296 5.073393 15 O 4.215373 4.215295 5.293907 6.098808 6.098846 16 H 2.773390 2.143207 3.453784 4.602048 4.920903 17 H 3.487066 2.137587 2.703051 4.045020 4.878613 18 H 2.143205 2.773387 4.222209 4.920901 4.602046 19 H 2.137587 3.487065 4.664382 4.878614 4.045020 6 7 8 9 10 6 C 0.000000 7 C 2.441685 0.000000 8 C 3.780641 2.941020 0.000000 9 H 3.922995 4.658630 2.638032 0.000000 10 H 3.393739 5.305116 4.573318 2.493080 0.000000 11 H 2.134098 4.573319 5.305115 4.305533 2.457994 12 H 1.090236 2.638032 4.658630 5.013098 4.305533 13 S 4.379541 3.540312 3.540364 4.836247 5.857107 14 O 4.707672 4.521494 4.521180 5.138111 5.743614 15 O 5.293999 3.811056 3.810849 5.673654 7.008615 16 H 4.222211 2.700497 1.081194 3.719202 5.562356 17 H 4.664382 4.020976 1.080013 2.439045 4.766360 18 H 3.453784 1.081194 2.700494 4.926516 6.004810 19 H 2.703052 1.080012 4.020976 5.614286 5.937689 11 12 13 14 15 11 H 0.000000 12 H 2.493079 0.000000 13 S 5.857030 4.836078 0.000000 14 O 5.743753 5.138454 1.404825 0.000000 15 O 7.008667 5.673803 1.406167 2.632420 0.000000 16 H 6.004812 4.926519 3.483596 4.696556 3.366981 17 H 5.937688 5.614286 4.109897 4.982775 4.340874 18 H 5.562355 3.719203 3.483607 4.696817 3.367195 19 H 4.766361 2.439046 4.109795 4.983244 4.341166 16 17 18 19 16 H 0.000000 17 H 1.799422 0.000000 18 H 2.082167 3.722743 0.000000 19 H 3.722745 5.100890 1.799422 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4421974 0.5795153 0.5564009 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5377883579 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000376 0.000000 -0.000475 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130029318576E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.65D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.56D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.30D-07 Max=5.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.46D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.23D-09 Max=5.45D-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 -0.000123331 -0.000003808 -0.000152236 2 6 -0.000123285 0.000003769 -0.000152156 3 6 -0.000063604 -0.000005485 -0.000067760 4 6 0.000003290 0.000003436 0.000006341 5 6 0.000003269 -0.000003444 0.000006310 6 6 -0.000063670 0.000005475 -0.000067821 7 6 -0.000181629 0.000005023 -0.000220563 8 6 -0.000181435 -0.000005044 -0.000220370 9 1 -0.000005521 -0.000000583 -0.000006270 10 1 0.000006556 -0.000000792 0.000004116 11 1 0.000006553 0.000000792 0.000004113 12 1 -0.000005530 0.000000582 -0.000006278 13 16 0.000339990 -0.000001213 0.000589134 14 8 0.000524491 0.000000722 0.000297627 15 8 -0.000064845 0.000000574 0.000068437 16 1 -0.000020410 0.000000040 -0.000022076 17 1 -0.000015218 -0.000000351 -0.000019215 18 1 -0.000020429 -0.000000043 -0.000022094 19 1 -0.000015242 0.000000350 -0.000019240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589134 RMS 0.000138660 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 26 Maximum DWI gradient std dev = 0.010345402 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 12.45489 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.907005 -0.744036 -0.969184 2 6 0 -0.906993 0.743981 -0.969170 3 6 0 -1.948168 1.416381 -0.172813 4 6 0 -2.868460 0.729129 0.530291 5 6 0 -2.868454 -0.729180 0.530301 6 6 0 -1.948163 -1.416434 -0.172803 7 6 0 -0.007161 -1.470487 -1.653168 8 6 0 -0.007108 1.470430 -1.653101 9 1 0 -1.937272 2.506511 -0.183295 10 1 0 -3.637073 1.228966 1.118257 11 1 0 -3.637056 -1.229015 1.118282 12 1 0 -1.937259 -2.506563 -0.183272 13 16 0 2.085102 -0.000191 0.824996 14 8 0 1.881793 0.000377 2.215089 15 8 0 3.153411 0.000181 -0.089383 16 1 0 0.778531 1.040823 -2.259061 17 1 0 0.001130 2.550349 -1.663222 18 1 0 0.778456 -1.040878 -2.259154 19 1 0 0.001058 -2.550405 -1.663312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488017 0.000000 3 C 2.526980 1.473212 0.000000 4 C 2.875056 2.468999 1.346703 0.000000 5 C 2.468999 2.875056 2.438181 1.458309 0.000000 6 C 1.473211 2.526980 2.832815 2.438182 1.346703 7 C 1.343609 2.486246 3.780604 4.218156 3.674788 8 C 2.486246 1.343609 2.441698 3.674788 4.218155 9 H 3.499303 2.187598 1.090235 2.129648 3.441804 10 H 3.962754 3.470720 2.134101 1.089177 2.184217 11 H 3.470720 3.962753 3.393728 2.184217 1.089177 12 H 2.187598 3.499303 3.922973 3.441804 2.129648 13 S 3.567225 3.567275 4.389712 5.015630 5.015574 14 O 4.297806 4.297647 4.730301 5.092596 5.092701 15 O 4.220768 4.220680 5.295158 6.097401 6.097444 16 H 2.773181 2.143111 3.453746 4.601976 4.920767 17 H 3.487029 2.137607 2.703140 4.045107 4.878665 18 H 2.143109 2.773178 4.222016 4.920765 4.601974 19 H 2.137607 3.487028 4.664382 4.878665 4.045108 6 7 8 9 10 6 C 0.000000 7 C 2.441698 0.000000 8 C 3.780604 2.940917 0.000000 9 H 3.922974 4.658580 2.638053 0.000000 10 H 3.393729 5.305102 4.573333 2.493087 0.000000 11 H 2.134101 4.573334 5.305101 4.305522 2.457981 12 H 1.090234 2.638054 4.658579 5.013074 4.305522 13 S 4.389598 3.560988 3.561044 4.845585 5.860044 14 O 4.730533 4.549176 4.548835 5.159283 5.759370 15 O 5.295263 3.820668 3.820435 5.674994 7.005639 16 H 4.222019 2.700203 1.081193 3.719224 5.562304 17 H 4.664382 4.020857 1.079997 2.439162 4.766467 18 H 3.453745 1.081192 2.700200 4.926290 6.004664 19 H 2.703141 1.079997 4.020856 5.614265 5.937741 11 12 13 14 15 11 H 0.000000 12 H 2.493087 0.000000 13 S 5.859959 4.845400 0.000000 14 O 5.759521 5.159655 1.404881 0.000000 15 O 7.005699 5.675166 1.406191 2.632034 0.000000 16 H 6.004666 4.926294 3.507456 4.724164 3.380901 17 H 5.937740 5.614265 4.127884 5.008048 4.349390 18 H 5.562303 3.719224 3.507468 4.724448 3.381141 19 H 4.766468 2.439163 4.127773 5.008557 4.349720 16 17 18 19 16 H 0.000000 17 H 1.799456 0.000000 18 H 2.081701 3.722403 0.000000 19 H 3.722405 5.100754 1.799457 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4356873 0.5775486 0.5536144 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2831394271 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000375 0.000000 -0.000472 Rot= 1.000000 0.000000 -0.000053 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130622085393E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.54D-03 Max=1.36D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.54D-06 Max=5.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.29D-07 Max=5.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.45D-08 Max=2.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.08D-09 Max=5.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000116137 -0.000003642 -0.000142594 2 6 -0.000116092 0.000003602 -0.000142511 3 6 -0.000060853 -0.000005229 -0.000064804 4 6 0.000001364 0.000003283 0.000003187 5 6 0.000001340 -0.000003292 0.000003152 6 6 -0.000060919 0.000005218 -0.000064866 7 6 -0.000170223 0.000004730 -0.000205286 8 6 -0.000170014 -0.000004748 -0.000205078 9 1 -0.000005273 -0.000000556 -0.000005978 10 1 0.000005984 -0.000000753 0.000003501 11 1 0.000005981 0.000000753 0.000003498 12 1 -0.000005283 0.000000555 -0.000005988 13 16 0.000323332 -0.000001285 0.000560768 14 8 0.000505054 0.000000765 0.000276182 15 8 -0.000071448 0.000000602 0.000063555 16 1 -0.000019131 0.000000061 -0.000020474 17 1 -0.000014251 -0.000000332 -0.000017873 18 1 -0.000019153 -0.000000063 -0.000020494 19 1 -0.000014277 0.000000331 -0.000017898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560768 RMS 0.000131658 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 17 Maximum DWI gradient std dev = 0.011276954 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 12.69912 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.912311 -0.744023 -0.975630 2 6 0 -0.912295 0.743967 -0.975611 3 6 0 -1.950862 1.416371 -0.175852 4 6 0 -2.868651 0.729128 0.530528 5 6 0 -2.868645 -0.729180 0.530537 6 6 0 -1.950860 -1.416425 -0.175845 7 6 0 -0.014734 -1.470438 -1.662604 8 6 0 -0.014672 1.470380 -1.662527 9 1 0 -1.940153 2.506498 -0.186581 10 1 0 -3.635264 1.228960 1.121092 11 1 0 -3.635250 -1.229009 1.121115 12 1 0 -1.940146 -2.506552 -0.186564 13 16 0 2.090362 -0.000215 0.834277 14 8 0 1.898878 0.000405 2.226105 15 8 0 3.151721 0.000203 -0.088198 16 1 0 0.769248 1.040598 -2.270583 17 1 0 -0.006473 2.550282 -1.672860 18 1 0 0.769163 -1.040655 -2.270689 19 1 0 -0.006560 -2.550339 -1.672967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487989 0.000000 3 C 2.526962 1.473216 0.000000 4 C 2.875057 2.469009 1.346704 0.000000 5 C 2.469008 2.875056 2.438175 1.458308 0.000000 6 C 1.473216 2.526962 2.832796 2.438176 1.346704 7 C 1.343598 2.486194 3.780567 4.218147 3.674798 8 C 2.486194 1.343598 2.441711 3.674798 4.218146 9 H 3.499278 2.187597 1.090233 2.129647 3.441797 10 H 3.962749 3.470727 2.134104 1.089171 2.184209 11 H 3.470727 3.962749 3.393718 2.184209 1.089171 12 H 2.187596 3.499277 3.922952 3.441797 2.129647 13 S 3.584000 3.584055 4.399838 5.021555 5.021494 14 O 4.325281 4.325108 4.753404 5.112274 5.112389 15 O 4.225844 4.225744 5.296185 6.095821 6.095871 16 H 2.772980 2.143019 3.453709 4.601907 4.920636 17 H 3.486993 2.137626 2.703227 4.045192 4.878714 18 H 2.143017 2.772977 4.221831 4.920634 4.601905 19 H 2.137625 3.486992 4.664382 4.878715 4.045193 6 7 8 9 10 6 C 0.000000 7 C 2.441711 0.000000 8 C 3.780567 2.940818 0.000000 9 H 3.922953 4.658530 2.638074 0.000000 10 H 3.393718 5.305088 4.573348 2.493094 0.000000 11 H 2.134104 4.573348 5.305087 4.305512 2.457969 12 H 1.090232 2.638075 4.658530 5.013050 4.305512 13 S 4.399713 3.581536 3.581598 4.854979 5.863099 14 O 4.753656 4.576827 4.576456 5.180706 5.775563 15 O 5.296305 3.829880 3.829618 5.676124 7.002528 16 H 4.221834 2.699920 1.081192 3.719245 5.562255 17 H 4.664382 4.020741 1.079983 2.439274 4.766570 18 H 3.453708 1.081192 2.699917 4.926073 6.004524 19 H 2.703227 1.079982 4.020741 5.614244 5.937791 11 12 13 14 15 11 H 0.000000 12 H 2.493094 0.000000 13 S 5.863006 4.854775 0.000000 14 O 5.775727 5.181110 1.404938 0.000000 15 O 7.002598 5.676320 1.406216 2.631657 0.000000 16 H 6.004526 4.926076 3.531117 4.751660 3.394319 17 H 5.937790 5.614244 4.145780 5.033305 4.357551 18 H 5.562253 3.719245 3.531132 4.751969 3.394588 19 H 4.766571 2.439276 4.145659 5.033860 4.357923 16 17 18 19 16 H 0.000000 17 H 1.799490 0.000000 18 H 2.081253 3.722074 0.000000 19 H 3.722077 5.100621 1.799490 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4293846 0.5755617 0.5508472 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0316959364 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000374 0.000000 -0.000468 Rot= 1.000000 0.000000 -0.000051 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131182505551E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.28D-07 Max=5.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=2.44D-08 Max=2.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.89D-09 Max=6.12D-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 -0.000108986 -0.000003470 -0.000133052 2 6 -0.000108936 0.000003425 -0.000132968 3 6 -0.000058109 -0.000004949 -0.000061829 4 6 -0.000000622 0.000003096 0.000000160 5 6 -0.000000636 -0.000003103 0.000000133 6 6 -0.000058183 0.000004938 -0.000061905 7 6 -0.000158854 0.000004428 -0.000190226 8 6 -0.000158628 -0.000004442 -0.000189997 9 1 -0.000005031 -0.000000527 -0.000005691 10 1 0.000005401 -0.000000711 0.000002909 11 1 0.000005397 0.000000711 0.000002907 12 1 -0.000005043 0.000000529 -0.000005701 13 16 0.000307013 -0.000001353 0.000532566 14 8 0.000485517 0.000000807 0.000254658 15 8 -0.000077979 0.000000628 0.000058990 16 1 -0.000017845 0.000000076 -0.000018904 17 1 -0.000013287 -0.000000311 -0.000016547 18 1 -0.000017868 -0.000000081 -0.000018924 19 1 -0.000013320 0.000000309 -0.000016579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532566 RMS 0.000124734 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.012371319 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 12.94335 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.917580 -0.744010 -0.981994 2 6 0 -0.917561 0.743952 -0.981972 3 6 0 -1.953590 1.416361 -0.178923 4 6 0 -2.868940 0.729128 0.530624 5 6 0 -2.868936 -0.729179 0.530632 6 6 0 -1.953591 -1.416416 -0.178920 7 6 0 -0.022210 -1.470391 -1.671859 8 6 0 -0.022136 1.470331 -1.671768 9 1 0 -1.943065 2.506486 -0.189895 10 1 0 -3.633610 1.228954 1.123697 11 1 0 -3.633597 -1.229002 1.123719 12 1 0 -1.943065 -2.506540 -0.189883 13 16 0 2.095613 -0.000241 0.843581 14 8 0 1.916260 0.000437 2.237082 15 8 0 3.149745 0.000227 -0.087180 16 1 0 0.760112 1.040381 -2.281856 17 1 0 -0.013975 2.550218 -1.682302 18 1 0 0.760014 -1.040440 -2.281976 19 1 0 -0.014078 -2.550276 -1.682428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487963 0.000000 3 C 2.526943 1.473220 0.000000 4 C 2.875057 2.469018 1.346705 0.000000 5 C 2.469017 2.875057 2.438170 1.458307 0.000000 6 C 1.473220 2.526943 2.832777 2.438170 1.346705 7 C 1.343589 2.486144 3.780532 4.218138 3.674808 8 C 2.486145 1.343589 2.441723 3.674807 4.218137 9 H 3.499252 2.187595 1.090230 2.129646 3.441791 10 H 3.962744 3.470733 2.134106 1.089165 2.184201 11 H 3.470733 3.962743 3.393707 2.184201 1.089165 12 H 2.187594 3.499252 3.922931 3.441790 2.129646 13 S 3.600730 3.600790 4.410025 5.027595 5.027528 14 O 4.352850 4.352662 4.776783 5.132361 5.132486 15 O 4.230570 4.230456 5.296969 6.094059 6.094117 16 H 2.772787 2.142931 3.453674 4.601841 4.920510 17 H 3.486957 2.137645 2.703310 4.045274 4.878762 18 H 2.142929 2.772783 4.221652 4.920508 4.601839 19 H 2.137644 3.486956 4.664381 4.878763 4.045274 6 7 8 9 10 6 C 0.000000 7 C 2.441723 0.000000 8 C 3.780532 2.940722 0.000000 9 H 3.922931 4.658482 2.638093 0.000000 10 H 3.393708 5.305073 4.573361 2.493101 0.000000 11 H 2.134107 4.573362 5.305072 4.305502 2.457956 12 H 1.090230 2.638094 4.658482 5.013026 4.305502 13 S 4.409888 3.601938 3.602004 4.864430 5.866292 14 O 4.777058 4.604435 4.604029 5.202393 5.792231 15 O 5.297107 3.838649 3.838354 5.677024 6.999279 16 H 4.221656 2.699649 1.081192 3.719265 5.562207 17 H 4.664381 4.020631 1.079969 2.439382 4.766669 18 H 3.453673 1.081192 2.699645 4.925863 6.004389 19 H 2.703310 1.079968 4.020630 5.614222 5.937839 11 12 13 14 15 11 H 0.000000 12 H 2.493101 0.000000 13 S 5.866189 4.864206 0.000000 14 O 5.792409 5.202834 1.404995 0.000000 15 O 6.999358 5.677248 1.406241 2.631289 0.000000 16 H 6.004392 4.925867 3.554549 4.779013 3.407179 17 H 5.937838 5.614223 4.163567 5.058534 4.365317 18 H 5.562206 3.719265 3.554567 4.779353 3.407482 19 H 4.766670 2.439384 4.163436 5.059140 4.365737 16 17 18 19 16 H 0.000000 17 H 1.799522 0.000000 18 H 2.080821 3.721759 0.000000 19 H 3.721761 5.100494 1.799523 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4232965 0.5735543 0.5481003 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7836179711 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000373 0.000000 -0.000463 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131710983857E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.56D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.76D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.49D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.27D-07 Max=5.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=2.43D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.20D-09 Max=5.50D-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 -0.000101879 -0.000003274 -0.000123633 2 6 -0.000101822 0.000003227 -0.000123531 3 6 -0.000055431 -0.000004652 -0.000058879 4 6 -0.000002631 0.000002922 -0.000002718 5 6 -0.000002652 -0.000002931 -0.000002753 6 6 -0.000055510 0.000004642 -0.000058954 7 6 -0.000147578 0.000004115 -0.000175440 8 6 -0.000147333 -0.000004129 -0.000175198 9 1 -0.000004789 -0.000000496 -0.000005399 10 1 0.000004805 -0.000000667 0.000002346 11 1 0.000004803 0.000000666 0.000002342 12 1 -0.000004801 0.000000496 -0.000005409 13 16 0.000291097 -0.000001430 0.000504565 14 8 0.000465947 0.000000855 0.000233126 15 8 -0.000084384 0.000000658 0.000054813 16 1 -0.000016556 0.000000095 -0.000017362 17 1 -0.000012336 -0.000000289 -0.000015250 18 1 -0.000016582 -0.000000097 -0.000017385 19 1 -0.000012367 0.000000289 -0.000015281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504565 RMS 0.000117912 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.013653940 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 13.18757 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.922808 -0.743997 -0.988269 2 6 0 -0.922785 0.743938 -0.988242 3 6 0 -1.956355 1.416352 -0.182029 4 6 0 -2.869343 0.729127 0.530568 5 6 0 -2.869340 -0.729178 0.530574 6 6 0 -1.956361 -1.416407 -0.182029 7 6 0 -0.029575 -1.470346 -1.680914 8 6 0 -0.029489 1.470285 -1.680809 9 1 0 -1.946013 2.506473 -0.193235 10 1 0 -3.632131 1.228947 1.126053 11 1 0 -3.632119 -1.228995 1.126073 12 1 0 -1.946019 -2.506528 -0.193231 13 16 0 2.100853 -0.000271 0.852908 14 8 0 1.933959 0.000473 2.248012 15 8 0 3.147461 0.000254 -0.086344 16 1 0 0.751142 1.040173 -2.292852 17 1 0 -0.021361 2.550156 -1.691532 18 1 0 0.751031 -1.040234 -2.292988 19 1 0 -0.021482 -2.550216 -1.691679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487936 0.000000 3 C 2.526925 1.473223 0.000000 4 C 2.875058 2.469026 1.346707 0.000000 5 C 2.469026 2.875057 2.438164 1.458305 0.000000 6 C 1.473223 2.526925 2.832758 2.438164 1.346707 7 C 1.343580 2.486096 3.780498 4.218130 3.674817 8 C 2.486096 1.343579 2.441734 3.674816 4.218128 9 H 3.499226 2.187592 1.090228 2.129646 3.441784 10 H 3.962738 3.470739 2.134109 1.089159 2.184193 11 H 3.470739 3.962738 3.393697 2.184193 1.089159 12 H 2.187592 3.499226 3.922909 3.441784 2.129645 13 S 3.617401 3.617467 4.420277 5.033763 5.033689 14 O 4.380511 4.380304 4.800454 5.152888 5.153025 15 O 4.234911 4.234783 5.297492 6.092106 6.092172 16 H 2.772601 2.142848 3.453640 4.601779 4.920390 17 H 3.486923 2.137663 2.703389 4.045352 4.878808 18 H 2.142845 2.772597 4.221481 4.920387 4.601777 19 H 2.137662 3.486922 4.664380 4.878809 4.045353 6 7 8 9 10 6 C 0.000000 7 C 2.441735 0.000000 8 C 3.780497 2.940631 0.000000 9 H 3.922910 4.658435 2.638110 0.000000 10 H 3.393697 5.305060 4.573373 2.493108 0.000000 11 H 2.134109 4.573374 5.305058 4.305492 2.457943 12 H 1.090228 2.638111 4.658435 5.013001 4.305492 13 S 4.420126 3.622167 3.622238 4.873941 5.869641 14 O 4.800754 4.631980 4.631534 5.224358 5.809414 15 O 5.297649 3.846930 3.846598 5.677678 6.995888 16 H 4.221485 2.699388 1.081193 3.719284 5.562161 17 H 4.664380 4.020524 1.079955 2.439484 4.766763 18 H 3.453639 1.081192 2.699384 4.925661 6.004259 19 H 2.703390 1.079954 4.020523 5.614202 5.937884 11 12 13 14 15 11 H 0.000000 12 H 2.493108 0.000000 13 S 5.869527 4.873694 0.000000 14 O 5.809610 5.224840 1.405052 0.000000 15 O 6.995979 5.677932 1.406266 2.630933 0.000000 16 H 6.004262 4.925665 3.577716 4.806192 3.419423 17 H 5.937883 5.614202 4.181225 5.083716 4.372649 18 H 5.562159 3.719284 3.577737 4.806566 3.419762 19 H 4.766765 2.439486 4.181082 5.084381 4.373123 16 17 18 19 16 H 0.000000 17 H 1.799554 0.000000 18 H 2.080407 3.721456 0.000000 19 H 3.721459 5.100372 1.799555 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4174312 0.5715262 0.5453748 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5390830744 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000372 0.000000 -0.000458 Rot= 1.000000 0.000000 -0.000047 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132208046804E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.47D-06 Max=4.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.26D-07 Max=6.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=2.42D-08 Max=2.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.54D-09 Max=5.70D-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 -0.000094878 -0.000003065 -0.000114370 2 6 -0.000094818 0.000003017 -0.000114260 3 6 -0.000052788 -0.000004334 -0.000055940 4 6 -0.000004690 0.000002724 -0.000005454 5 6 -0.000004713 -0.000002734 -0.000005490 6 6 -0.000052872 0.000004324 -0.000056020 7 6 -0.000136423 0.000003789 -0.000160963 8 6 -0.000136160 -0.000003802 -0.000160705 9 1 -0.000004554 -0.000000464 -0.000005112 10 1 0.000004202 -0.000000619 0.000001813 11 1 0.000004199 0.000000618 0.000001809 12 1 -0.000004566 0.000000463 -0.000005122 13 16 0.000275697 -0.000001511 0.000476879 14 8 0.000446399 0.000000906 0.000211598 15 8 -0.000090644 0.000000689 0.000051086 16 1 -0.000015270 0.000000106 -0.000015864 17 1 -0.000011396 -0.000000267 -0.000013982 18 1 -0.000015296 -0.000000108 -0.000015888 19 1 -0.000011429 0.000000266 -0.000014015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476879 RMS 0.000111223 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.015166737 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 13.43180 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.927988 -0.743985 -0.994442 2 6 0 -0.927959 0.743924 -0.994409 3 6 0 -1.959163 1.416342 -0.185169 4 6 0 -2.869873 0.729126 0.530348 5 6 0 -2.869872 -0.729177 0.530352 6 6 0 -1.959174 -1.416398 -0.185175 7 6 0 -0.036813 -1.470304 -1.689748 8 6 0 -0.036713 1.470240 -1.689627 9 1 0 -1.948999 2.506461 -0.196604 10 1 0 -3.630850 1.228941 1.128138 11 1 0 -3.630841 -1.228989 1.128156 12 1 0 -1.949012 -2.506516 -0.196608 13 16 0 2.106081 -0.000305 0.862254 14 8 0 1.951996 0.000513 2.258887 15 8 0 3.144843 0.000285 -0.085706 16 1 0 0.742365 1.039973 -2.303540 17 1 0 -0.028615 2.550097 -1.700528 18 1 0 0.742238 -1.040036 -2.303694 19 1 0 -0.028758 -2.550159 -1.700699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487909 0.000000 3 C 2.526907 1.473227 0.000000 4 C 2.875058 2.469035 1.346708 0.000000 5 C 2.469035 2.875057 2.438158 1.458303 0.000000 6 C 1.473227 2.526906 2.832739 2.438159 1.346708 7 C 1.343571 2.486050 3.780465 4.218121 3.674825 8 C 2.486050 1.343571 2.441744 3.674824 4.218120 9 H 3.499201 2.187590 1.090226 2.129645 3.441777 10 H 3.962732 3.470745 2.134111 1.089153 2.184185 11 H 3.470745 3.962732 3.393686 2.184184 1.089153 12 H 2.187590 3.499200 3.922888 3.441777 2.129645 13 S 3.634000 3.634072 4.430598 5.040075 5.039993 14 O 4.408257 4.408031 4.824432 5.173890 5.174040 15 O 4.238831 4.238686 5.297735 6.089954 6.090028 16 H 2.772422 2.142767 3.453608 4.601719 4.920275 17 H 3.486890 2.137681 2.703466 4.045428 4.878853 18 H 2.142765 2.772418 4.221316 4.920272 4.601716 19 H 2.137680 3.486889 4.664378 4.878854 4.045429 6 7 8 9 10 6 C 0.000000 7 C 2.441745 0.000000 8 C 3.780464 2.940544 0.000000 9 H 3.922888 4.658389 2.638126 0.000000 10 H 3.393687 5.305046 4.573385 2.493115 0.000000 11 H 2.134112 4.573386 5.305044 4.305481 2.457930 12 H 1.090226 2.638127 4.658389 5.012977 4.305481 13 S 4.430432 3.642198 3.642275 4.883516 5.873170 14 O 4.824761 4.659440 4.658950 5.246615 5.827161 15 O 5.297912 3.854675 3.854300 5.678067 6.992356 16 H 4.221320 2.699139 1.081195 3.719302 5.562116 17 H 4.664378 4.020423 1.079942 2.439582 4.766854 18 H 3.453607 1.081194 2.699135 4.925467 6.004134 19 H 2.703467 1.079941 4.020422 5.614181 5.937927 11 12 13 14 15 11 H 0.000000 12 H 2.493115 0.000000 13 S 5.873044 4.883244 0.000000 14 O 5.827375 5.247144 1.405107 0.000000 15 O 6.992459 5.678355 1.406291 2.630589 0.000000 16 H 6.004137 4.925471 3.600577 4.833159 3.430983 17 H 5.937926 5.614181 4.198729 5.108831 4.379501 18 H 5.562115 3.719302 3.600602 4.833570 3.431363 19 H 4.766856 2.439584 4.198574 5.109563 4.380036 16 17 18 19 16 H 0.000000 17 H 1.799585 0.000000 18 H 2.080009 3.721166 0.000000 19 H 3.721169 5.100256 1.799586 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4117986 0.5694771 0.5426717 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.2982958160 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000370 0.000000 -0.000453 Rot= 1.000000 0.000000 -0.000044 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132674343270E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.58D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.44D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=2.41D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.68D-09 Max=5.72D-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 -0.000088014 -0.000002838 -0.000105295 2 6 -0.000087949 0.000002787 -0.000105177 3 6 -0.000050205 -0.000003993 -0.000053040 4 6 -0.000006786 0.000002505 -0.000008030 5 6 -0.000006810 -0.000002517 -0.000008070 6 6 -0.000050294 0.000003983 -0.000053127 7 6 -0.000125433 0.000003453 -0.000146843 8 6 -0.000125153 -0.000003463 -0.000146567 9 1 -0.000004324 -0.000000429 -0.000004827 10 1 0.000003592 -0.000000568 0.000001312 11 1 0.000003589 0.000000567 0.000001309 12 1 -0.000004337 0.000000429 -0.000004838 13 16 0.000260888 -0.000001598 0.000449586 14 8 0.000426942 0.000000961 0.000190108 15 8 -0.000096720 0.000000723 0.000047874 16 1 -0.000013989 0.000000111 -0.000014410 17 1 -0.000010473 -0.000000243 -0.000012747 18 1 -0.000014018 -0.000000113 -0.000014435 19 1 -0.000010508 0.000000243 -0.000012782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449586 RMS 0.000104696 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.016954586 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 13.67603 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.933111 -0.743972 -1.000501 2 6 0 -0.933077 0.743910 -1.000462 3 6 0 -1.962020 1.416332 -0.188345 4 6 0 -2.870549 0.729125 0.529949 5 6 0 -2.870550 -0.729177 0.529951 6 6 0 -1.962036 -1.416389 -0.188357 7 6 0 -0.043906 -1.470264 -1.698337 8 6 0 -0.043790 1.470198 -1.698197 9 1 0 -1.952029 2.506448 -0.200003 10 1 0 -3.629797 1.228934 1.129927 11 1 0 -3.629790 -1.228982 1.129943 12 1 0 -1.952051 -2.506504 -0.200015 13 16 0 2.111298 -0.000343 0.871615 14 8 0 1.970392 0.000560 2.269694 15 8 0 3.141867 0.000319 -0.085281 16 1 0 0.733809 1.039782 -2.313883 17 1 0 -0.035720 2.550040 -1.709266 18 1 0 0.733664 -1.039846 -2.314058 19 1 0 -0.035887 -2.550105 -1.709465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487883 0.000000 3 C 2.526888 1.473231 0.000000 4 C 2.875058 2.469043 1.346709 0.000000 5 C 2.469043 2.875057 2.438152 1.458301 0.000000 6 C 1.473230 2.526888 2.832720 2.438152 1.346709 7 C 1.343563 2.486006 3.780433 4.218114 3.674833 8 C 2.486006 1.343562 2.441754 3.674832 4.218112 9 H 3.499175 2.187587 1.090224 2.129645 3.441770 10 H 3.962726 3.470750 2.134113 1.089147 2.184176 11 H 3.470750 3.962725 3.393674 2.184175 1.089147 12 H 2.187587 3.499174 3.922866 3.441770 2.129644 13 S 3.650511 3.650590 4.440991 5.046549 5.046459 14 O 4.436083 4.435834 4.848735 5.195404 5.195569 15 O 4.242293 4.242129 5.297677 6.087595 6.087680 16 H 2.772251 2.142691 3.453577 4.601661 4.920164 17 H 3.486858 2.137699 2.703539 4.045500 4.878895 18 H 2.142688 2.772246 4.221158 4.920161 4.601659 19 H 2.137698 3.486857 4.664377 4.878896 4.045501 6 7 8 9 10 6 C 0.000000 7 C 2.441754 0.000000 8 C 3.780432 2.940463 0.000000 9 H 3.922867 4.658345 2.638139 0.000000 10 H 3.393675 5.305032 4.573395 2.493123 0.000000 11 H 2.134114 4.573396 5.305031 4.305470 2.457916 12 H 1.090224 2.638140 4.658345 5.012952 4.305471 13 S 4.440808 3.661997 3.662080 4.893158 5.876906 14 O 4.849097 4.686788 4.686248 5.269180 5.845518 15 O 5.297878 3.861828 3.861406 5.678171 6.988681 16 H 4.221163 2.698902 1.081197 3.719318 5.562074 17 H 4.664377 4.020328 1.079929 2.439675 4.766941 18 H 3.453576 1.081197 2.698897 4.925280 6.004015 19 H 2.703540 1.079927 4.020327 5.614161 5.937969 11 12 13 14 15 11 H 0.000000 12 H 2.493122 0.000000 13 S 5.876766 4.892856 0.000000 14 O 5.845754 5.269762 1.405162 0.000000 15 O 6.988798 5.678498 1.406315 2.630259 0.000000 16 H 6.004018 4.925285 3.623083 4.859866 3.441787 17 H 5.937967 5.614161 4.216051 5.133853 4.385826 18 H 5.562072 3.719319 3.623114 4.860321 3.442214 19 H 4.766943 2.439678 4.215881 5.134661 4.386429 16 17 18 19 16 H 0.000000 17 H 1.799616 0.000000 18 H 2.079628 3.720889 0.000000 19 H 3.720892 5.100145 1.799617 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4064102 0.5674067 0.5399923 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0614892344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000369 0.000000 -0.000447 Rot= 1.000000 0.000000 -0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133110642111E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.10D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.42D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.54D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.75D-09 Max=5.80D-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 -0.000081303 -0.000002594 -0.000096436 2 6 -0.000081237 0.000002541 -0.000096310 3 6 -0.000047696 -0.000003633 -0.000050182 4 6 -0.000008909 0.000002277 -0.000010448 5 6 -0.000008934 -0.000002290 -0.000010491 6 6 -0.000047791 0.000003622 -0.000050273 7 6 -0.000114661 0.000003106 -0.000133129 8 6 -0.000114359 -0.000003115 -0.000132832 9 1 -0.000004104 -0.000000391 -0.000004550 10 1 0.000002975 -0.000000514 0.000000845 11 1 0.000002972 0.000000512 0.000000841 12 1 -0.000004117 0.000000391 -0.000004562 13 16 0.000246749 -0.000001691 0.000422769 14 8 0.000407640 0.000001021 0.000168684 15 8 -0.000102582 0.000000759 0.000045242 16 1 -0.000012719 0.000000111 -0.000013005 17 1 -0.000009568 -0.000000218 -0.000011547 18 1 -0.000012751 -0.000000114 -0.000013032 19 1 -0.000009607 0.000000219 -0.000011585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422769 RMS 0.000098360 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 147 Maximum DWI gradient std dev = 0.019075283 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 13.92025 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.938171 -0.743960 -1.006432 2 6 0 -0.938130 0.743896 -1.006386 3 6 0 -1.964932 1.416322 -0.191560 4 6 0 -2.871391 0.729123 0.529356 5 6 0 -2.871395 -0.729176 0.529355 6 6 0 -1.964953 -1.416380 -0.191578 7 6 0 -0.050834 -1.470227 -1.706653 8 6 0 -0.050700 1.470159 -1.706492 9 1 0 -1.955109 2.506435 -0.203431 10 1 0 -3.629001 1.228927 1.131393 11 1 0 -3.628997 -1.228975 1.131406 12 1 0 -1.955142 -2.506492 -0.203454 13 16 0 2.116502 -0.000387 0.880985 14 8 0 1.989168 0.000613 2.280419 15 8 0 3.138507 0.000358 -0.085087 16 1 0 0.725506 1.039599 -2.323840 17 1 0 -0.042654 2.549987 -1.717718 18 1 0 0.725339 -1.039666 -2.324040 19 1 0 -0.042849 -2.550053 -1.717949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487857 0.000000 3 C 2.526870 1.473234 0.000000 4 C 2.875058 2.469052 1.346711 0.000000 5 C 2.469052 2.875057 2.438145 1.458299 0.000000 6 C 1.473234 2.526870 2.832701 2.438146 1.346711 7 C 1.343555 2.485963 3.780402 4.218106 3.674841 8 C 2.485963 1.343555 2.441762 3.674840 4.218105 9 H 3.499149 2.187584 1.090222 2.129645 3.441763 10 H 3.962720 3.470755 2.134115 1.089140 2.184167 11 H 3.470755 3.962719 3.393663 2.184166 1.089140 12 H 2.187584 3.499148 3.922844 3.441763 2.129644 13 S 3.666915 3.667002 4.451463 5.053207 5.053107 14 O 4.463976 4.463702 4.873378 5.217469 5.217651 15 O 4.245255 4.245070 5.297299 6.085024 6.085119 16 H 2.772087 2.142618 3.453548 4.601607 4.920059 17 H 3.486827 2.137717 2.703610 4.045570 4.878936 18 H 2.142614 2.772082 4.221007 4.920056 4.601604 19 H 2.137716 3.486826 4.664375 4.878937 4.045571 6 7 8 9 10 6 C 0.000000 7 C 2.441763 0.000000 8 C 3.780402 2.940386 0.000000 9 H 3.922845 4.658303 2.638150 0.000000 10 H 3.393664 5.305018 4.573404 2.493129 0.000000 11 H 2.134115 4.573405 5.305017 4.305460 2.457903 12 H 1.090222 2.638151 4.658302 5.012928 4.305460 13 S 4.451259 3.681528 3.681618 4.902870 5.880878 14 O 4.873778 4.713992 4.713395 5.292068 5.864541 15 O 5.297527 3.868333 3.867857 5.677971 6.984868 16 H 4.221012 2.698675 1.081201 3.719333 5.562033 17 H 4.664376 4.020237 1.079916 2.439763 4.767023 18 H 3.453546 1.081200 2.698670 4.925101 6.003899 19 H 2.703611 1.079915 4.020236 5.614141 5.938007 11 12 13 14 15 11 H 0.000000 12 H 2.493129 0.000000 13 S 5.880723 4.902535 0.000000 14 O 5.864802 5.292710 1.405215 0.000000 15 O 6.985001 5.678342 1.406339 2.629943 0.000000 16 H 6.003903 4.925106 3.645181 4.886260 3.451755 17 H 5.938006 5.614141 4.233157 5.158750 4.391569 18 H 5.562031 3.719334 3.645218 4.886766 3.452236 19 H 4.767026 2.439766 4.232972 5.159645 4.392250 16 17 18 19 16 H 0.000000 17 H 1.799646 0.000000 18 H 2.079264 3.720624 0.000000 19 H 3.720628 5.100040 1.799647 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4012795 0.5653145 0.5373382 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8289299314 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000367 0.000000 -0.000439 Rot= 1.000000 0.000000 -0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133517827943E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.60D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.05D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.24D-07 Max=6.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=2.64D-08 Max=2.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.77D-09 Max=5.84D-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 -0.000074786 -0.000002333 -0.000087823 2 6 -0.000074715 0.000002276 -0.000087687 3 6 -0.000045277 -0.000003251 -0.000047388 4 6 -0.000011054 0.000002034 -0.000012700 5 6 -0.000011080 -0.000002050 -0.000012746 6 6 -0.000045377 0.000003240 -0.000047486 7 6 -0.000104140 0.000002752 -0.000119854 8 6 -0.000103816 -0.000002758 -0.000119536 9 1 -0.000003890 -0.000000352 -0.000004276 10 1 0.000002357 -0.000000456 0.000000414 11 1 0.000002353 0.000000455 0.000000410 12 1 -0.000003904 0.000000352 -0.000004289 13 16 0.000233369 -0.000001788 0.000396514 14 8 0.000388547 0.000001082 0.000147348 15 8 -0.000108205 0.000000798 0.000043245 16 1 -0.000011466 0.000000107 -0.000011653 17 1 -0.000008687 -0.000000193 -0.000010386 18 1 -0.000011500 -0.000000110 -0.000011681 19 1 -0.000008728 0.000000194 -0.000010427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396514 RMS 0.000092245 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 155 Maximum DWI gradient std dev = 0.021595494 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 14.16447 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.943157 -0.743948 -1.012217 2 6 0 -0.943110 0.743883 -1.012163 3 6 0 -1.967906 1.416311 -0.194814 4 6 0 -2.872421 0.729122 0.528550 5 6 0 -2.872427 -0.729175 0.528547 6 6 0 -1.967934 -1.416371 -0.194839 7 6 0 -0.057575 -1.470193 -1.714665 8 6 0 -0.057419 1.470122 -1.714479 9 1 0 -1.958247 2.506422 -0.206891 10 1 0 -3.628498 1.228921 1.132503 11 1 0 -3.628498 -1.228968 1.132513 12 1 0 -1.958290 -2.506480 -0.206926 13 16 0 2.121693 -0.000437 0.890356 14 8 0 2.008348 0.000673 2.291044 15 8 0 3.134737 0.000402 -0.085143 16 1 0 0.717491 1.039424 -2.333363 17 1 0 -0.049394 2.549936 -1.725852 18 1 0 0.717301 -1.039493 -2.333591 19 1 0 -0.049621 -2.550005 -1.726120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526852 1.473237 0.000000 4 C 2.875058 2.469060 1.346712 0.000000 5 C 2.469060 2.875057 2.438139 1.458296 0.000000 6 C 1.473237 2.526852 2.832682 2.438140 1.346712 7 C 1.343547 2.485923 3.780373 4.218099 3.674848 8 C 2.485923 1.343547 2.441769 3.674847 4.218097 9 H 3.499123 2.187581 1.090220 2.129644 3.441756 10 H 3.962713 3.470759 2.134117 1.089133 2.184157 11 H 3.470759 3.962712 3.393651 2.184157 1.089133 12 H 2.187581 3.499123 3.922822 3.441756 2.129644 13 S 3.683192 3.683288 4.462016 5.060073 5.059961 14 O 4.491923 4.491619 4.898379 5.240127 5.240328 15 O 4.247675 4.247465 5.296583 6.082236 6.082345 16 H 2.771930 2.142548 3.453520 4.601555 4.919958 17 H 3.486798 2.137734 2.703677 4.045637 4.878975 18 H 2.142544 2.771924 4.220862 4.919955 4.601552 19 H 2.137733 3.486797 4.664374 4.878977 4.045638 6 7 8 9 10 6 C 0.000000 7 C 2.441770 0.000000 8 C 3.780372 2.940315 0.000000 9 H 3.922823 4.658262 2.638159 0.000000 10 H 3.393652 5.305005 4.573411 2.493136 0.000000 11 H 2.134117 4.573413 5.305003 4.305448 2.457889 12 H 1.090219 2.638160 4.658261 5.012902 4.305448 13 S 4.461790 3.700747 3.700844 4.912657 5.885122 14 O 4.898821 4.741011 4.740347 5.315292 5.884288 15 O 5.296841 3.874125 3.873587 5.677450 6.980922 16 H 4.220868 2.698460 1.081206 3.719347 5.561993 17 H 4.664374 4.020153 1.079903 2.439847 4.767102 18 H 3.453518 1.081205 2.698455 4.924928 6.003789 19 H 2.703678 1.079902 4.020151 5.614122 5.938044 11 12 13 14 15 11 H 0.000000 12 H 2.493136 0.000000 13 S 5.884949 4.912285 0.000000 14 O 5.884576 5.316003 1.405267 0.000000 15 O 6.981073 5.677870 1.406363 2.629642 0.000000 16 H 6.003793 4.924934 3.666805 4.912276 3.460800 17 H 5.938043 5.614122 4.250008 5.183483 4.396674 18 H 5.561991 3.719348 3.666850 4.912840 3.461343 19 H 4.767104 2.439850 4.249806 5.184477 4.397444 16 17 18 19 16 H 0.000000 17 H 1.799675 0.000000 18 H 2.078916 3.720372 0.000000 19 H 3.720376 5.099941 1.799677 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3964225 0.5632000 0.5347111 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.6009248827 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_IRC_vhp115.chk" B after Tr= -0.000364 0.000000 -0.000431 Rot= 1.000000 0.000000 -0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133896895675E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.58D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.00D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.37D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.23D-07 Max=6.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=2.72D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.77D-09 Max=5.86D-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 -0.000068484 -0.000002050 -0.000079486 2 6 -0.000068407 0.000001991 -0.000079338 3 6 -0.000042955 -0.000002850 -0.000044657 4 6 -0.000013217 0.000001777 -0.000014789 5 6 -0.000013245 -0.000001794 -0.000014839 6 6 -0.000043063 0.000002839 -0.000044763 7 6 -0.000093910 0.000002388 -0.000107053 8 6 -0.000093561 -0.000002393 -0.000106711 9 1 -0.000003686 -0.000000311 -0.000004010 10 1 0.000001737 -0.000000396 0.000000016 11 1 0.000001734 0.000000395 0.000000012 12 1 -0.000003701 0.000000310 -0.000004023 13 16 0.000220819 -0.000001895 0.000370889 14 8 0.000369721 0.000001153 0.000126128 15 8 -0.000113568 0.000000838 0.000041942 16 1 -0.000010234 0.000000099 -0.000010355 17 1 -0.000007833 -0.000000168 -0.000009267 18 1 -0.000010271 -0.000000101 -0.000010386 19 1 -0.000007877 0.000000169 -0.000009311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370889 RMS 0.000086380 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 167 Maximum DWI gradient std dev = 0.024592438 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 14.40869 # OF POINTS ALONG THE PATH = 144 # 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 0.004002 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01739 -14.40869 2 -0.01735 -14.16447 3 -0.01731 -13.92025 4 -0.01727 -13.67603 5 -0.01722 -13.43180 6 -0.01717 -13.18757 7 -0.01712 -12.94335 8 -0.01706 -12.69912 9 -0.01700 -12.45489 10 -0.01694 -12.21066 11 -0.01688 -11.96643 12 -0.01681 -11.72220 13 -0.01673 -11.47796 14 -0.01666 -11.23373 15 -0.01658 -10.98950 16 -0.01650 -10.74526 17 -0.01641 -10.50103 18 -0.01632 -10.25680 19 -0.01623 -10.01256 20 -0.01614 -9.76833 21 -0.01604 -9.52410 22 -0.01594 -9.27986 23 -0.01583 -9.03563 24 -0.01572 -8.79140 25 -0.01560 -8.54716 26 -0.01549 -8.30293 27 -0.01536 -8.05870 28 -0.01523 -7.81447 29 -0.01510 -7.57024 30 -0.01495 -7.32601 31 -0.01480 -7.08178 32 -0.01464 -6.83754 33 -0.01447 -6.59331 34 -0.01429 -6.34908 35 -0.01410 -6.10485 36 -0.01389 -5.86062 37 -0.01366 -5.61639 38 -0.01342 -5.37216 39 -0.01315 -5.12793 40 -0.01287 -4.88371 41 -0.01255 -4.63950 42 -0.01221 -4.39530 43 -0.01184 -4.15111 44 -0.01144 -3.90692 45 -0.01099 -3.66274 46 -0.01050 -3.41857 47 -0.00995 -3.17440 48 -0.00936 -2.93023 49 -0.00870 -2.68606 50 -0.00798 -2.44189 51 -0.00720 -2.19771 52 -0.00635 -1.95352 53 -0.00545 -1.70933 54 -0.00450 -1.46513 55 -0.00352 -1.22093 56 -0.00255 -0.97673 57 -0.00164 -0.73253 58 -0.00083 -0.48835 59 -0.00024 -0.24420 60 0.00000 0.00000 61 -0.00029 0.24418 62 -0.00134 0.48833 63 -0.00335 0.73252 64 -0.00640 0.97672 65 -0.01043 1.22093 66 -0.01526 1.46514 67 -0.02066 1.70934 68 -0.02643 1.95354 69 -0.03239 2.19774 70 -0.03841 2.44194 71 -0.04436 2.68614 72 -0.05012 2.93034 73 -0.05560 3.17454 74 -0.06072 3.41872 75 -0.06539 3.66289 76 -0.06956 3.90703 77 -0.07318 4.15109 78 -0.07624 4.39505 79 -0.07879 4.63885 80 -0.08089 4.88255 81 -0.08264 5.12631 82 -0.08412 5.37021 83 -0.08538 5.61419 84 -0.08646 5.85816 85 -0.08739 6.10207 86 -0.08821 6.34595 87 -0.08894 6.58985 88 -0.08962 6.83382 89 -0.09025 7.07789 90 -0.09086 7.32202 91 -0.09144 7.56620 92 -0.09201 7.81041 93 -0.09256 8.05462 94 -0.09309 8.29885 95 -0.09361 8.54308 96 -0.09412 8.78731 97 -0.09461 9.03154 98 -0.09509 9.27577 99 -0.09555 9.52000 100 -0.09600 9.76423 101 -0.09644 10.00846 102 -0.09687 10.25270 103 -0.09728 10.49693 104 -0.09768 10.74116 105 -0.09806 10.98539 106 -0.09844 11.22963 107 -0.09880 11.47386 108 -0.09915 11.71809 109 -0.09949 11.96232 110 -0.09982 12.20656 111 -0.10014 12.45079 112 -0.10044 12.69502 113 -0.10074 12.93925 114 -0.10102 13.18349 115 -0.10130 13.42772 116 -0.10156 13.67195 117 -0.10182 13.91618 118 -0.10206 14.16042 119 -0.10229 14.40465 120 -0.10252 14.64888 121 -0.10274 14.89312 122 -0.10294 15.13735 123 -0.10314 15.38158 124 -0.10333 15.62581 125 -0.10351 15.87004 126 -0.10368 16.11428 127 -0.10385 16.35851 128 -0.10400 16.60274 129 -0.10415 16.84697 130 -0.10429 17.09121 131 -0.10442 17.33544 132 -0.10455 17.57967 133 -0.10466 17.82390 134 -0.10477 18.06814 135 -0.10488 18.31237 136 -0.10497 18.55660 137 -0.10506 18.80083 138 -0.10515 19.04507 139 -0.10522 19.28930 140 -0.10529 19.53353 141 -0.10536 19.77777 142 -0.10541 20.02200 143 -0.10546 20.26624 144 -0.10551 20.51047 145 -0.10555 20.75471 -------------------------------------------------------------------------- Total number of points: 144 Total number of gradient calculations: 145 Total number of Hessian calculations: 145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.943157 -0.743948 -1.012217 2 6 0 -0.943110 0.743883 -1.012163 3 6 0 -1.967906 1.416311 -0.194814 4 6 0 -2.872421 0.729122 0.528550 5 6 0 -2.872427 -0.729175 0.528547 6 6 0 -1.967934 -1.416371 -0.194839 7 6 0 -0.057575 -1.470193 -1.714665 8 6 0 -0.057419 1.470122 -1.714479 9 1 0 -1.958247 2.506422 -0.206891 10 1 0 -3.628498 1.228921 1.132503 11 1 0 -3.628498 -1.228968 1.132513 12 1 0 -1.958290 -2.506480 -0.206926 13 16 0 2.121693 -0.000437 0.890356 14 8 0 2.008348 0.000673 2.291044 15 8 0 3.134737 0.000402 -0.085143 16 1 0 0.717491 1.039424 -2.333363 17 1 0 -0.049394 2.549936 -1.725852 18 1 0 0.717301 -1.039493 -2.333591 19 1 0 -0.049621 -2.550005 -1.726120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526852 1.473237 0.000000 4 C 2.875058 2.469060 1.346712 0.000000 5 C 2.469060 2.875057 2.438139 1.458296 0.000000 6 C 1.473237 2.526852 2.832682 2.438140 1.346712 7 C 1.343547 2.485923 3.780373 4.218099 3.674848 8 C 2.485923 1.343547 2.441769 3.674847 4.218097 9 H 3.499123 2.187581 1.090220 2.129644 3.441756 10 H 3.962713 3.470759 2.134117 1.089133 2.184157 11 H 3.470759 3.962712 3.393651 2.184157 1.089133 12 H 2.187581 3.499123 3.922822 3.441756 2.129644 13 S 3.683192 3.683288 4.462016 5.060073 5.059961 14 O 4.491923 4.491619 4.898379 5.240127 5.240328 15 O 4.247675 4.247465 5.296583 6.082236 6.082345 16 H 2.771930 2.142548 3.453520 4.601555 4.919958 17 H 3.486798 2.137734 2.703677 4.045637 4.878975 18 H 2.142544 2.771924 4.220862 4.919955 4.601552 19 H 2.137733 3.486797 4.664374 4.878977 4.045638 6 7 8 9 10 6 C 0.000000 7 C 2.441770 0.000000 8 C 3.780372 2.940315 0.000000 9 H 3.922823 4.658262 2.638159 0.000000 10 H 3.393652 5.305005 4.573411 2.493136 0.000000 11 H 2.134117 4.573413 5.305003 4.305448 2.457889 12 H 1.090219 2.638160 4.658261 5.012902 4.305448 13 S 4.461790 3.700747 3.700844 4.912657 5.885122 14 O 4.898821 4.741011 4.740347 5.315292 5.884288 15 O 5.296841 3.874125 3.873587 5.677450 6.980922 16 H 4.220868 2.698460 1.081206 3.719347 5.561993 17 H 4.664374 4.020153 1.079903 2.439847 4.767102 18 H 3.453518 1.081205 2.698455 4.924928 6.003789 19 H 2.703678 1.079902 4.020151 5.614122 5.938044 11 12 13 14 15 11 H 0.000000 12 H 2.493136 0.000000 13 S 5.884949 4.912285 0.000000 14 O 5.884576 5.316003 1.405267 0.000000 15 O 6.981073 5.677870 1.406363 2.629642 0.000000 16 H 6.003793 4.924934 3.666805 4.912276 3.460800 17 H 5.938043 5.614122 4.250008 5.183483 4.396674 18 H 5.561991 3.719348 3.666850 4.912840 3.461343 19 H 4.767104 2.439850 4.249806 5.184477 4.397444 16 17 18 19 16 H 0.000000 17 H 1.799675 0.000000 18 H 2.078916 3.720372 0.000000 19 H 3.720376 5.099941 1.799677 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3964225 0.5632000 0.5347111 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18904 -1.12186 -1.09415 -1.01718 -0.99465 Alpha occ. eigenvalues -- -0.90693 -0.84011 -0.77172 -0.73763 -0.72375 Alpha occ. eigenvalues -- -0.63252 -0.60973 -0.59671 -0.56233 -0.54734 Alpha occ. eigenvalues -- -0.54249 -0.53175 -0.52822 -0.51053 -0.49753 Alpha occ. eigenvalues -- -0.49089 -0.45240 -0.44290 -0.44192 -0.43091 Alpha occ. eigenvalues -- -0.40443 -0.40332 -0.35284 -0.32381 Alpha virt. eigenvalues -- -0.03312 -0.01611 0.01398 0.03361 0.03433 Alpha virt. eigenvalues -- 0.08980 0.11231 0.13537 0.13852 0.14949 Alpha virt. eigenvalues -- 0.16351 0.18498 0.19250 0.19411 0.20736 Alpha virt. eigenvalues -- 0.21035 0.21336 0.21540 0.21852 0.22034 Alpha virt. eigenvalues -- 0.22264 0.22367 0.23563 0.30594 0.31318 Alpha virt. eigenvalues -- 0.31589 0.32845 0.35398 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.946344 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.946370 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.174315 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.133043 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.133024 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.174340 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 C 4.369087 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.369066 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847565 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851641 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.851643 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847567 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.856725 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.567730 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.576387 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.836003 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.841570 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.836005 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.841575 Mulliken charges: 1 1 C 0.053656 2 C 0.053630 3 C -0.174315 4 C -0.133043 5 C -0.133024 6 C -0.174340 7 C -0.369087 8 C -0.369066 9 H 0.152435 10 H 0.148359 11 H 0.148357 12 H 0.152433 13 S 1.143275 14 O -0.567730 15 O -0.576387 16 H 0.163997 17 H 0.158430 18 H 0.163995 19 H 0.158425 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053656 2 C 0.053630 3 C -0.021880 4 C 0.015316 5 C 0.015333 6 C -0.021908 7 C -0.046667 8 C -0.046638 13 S 1.143275 14 O -0.567730 15 O -0.576387 APT charges: 1 1 C 0.053656 2 C 0.053630 3 C -0.174315 4 C -0.133043 5 C -0.133024 6 C -0.174340 7 C -0.369087 8 C -0.369066 9 H 0.152435 10 H 0.148359 11 H 0.148357 12 H 0.152433 13 S 1.143275 14 O -0.567730 15 O -0.576387 16 H 0.163997 17 H 0.158430 18 H 0.163995 19 H 0.158425 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.053656 2 C 0.053630 3 C -0.021880 4 C 0.015316 5 C 0.015333 6 C -0.021908 7 C -0.046667 8 C -0.046638 13 S 1.143275 14 O -0.567730 15 O -0.576387 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4969 Y= -0.0042 Z= -0.6501 Tot= 2.5801 N-N= 3.206009248827D+02 E-N=-5.697945942027D+02 KE=-3.403484473001D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.157 0.006 70.631 -51.862 0.009 77.922 This type of calculation cannot be archived. THERE'S A SUCKER BORN EVERY MINUTE -- PHINEAS TAYLOR (P.T.) BARNUM Job cpu time: 0 days 0 hours 7 minutes 10.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 20:10:48 2017.