Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9940. 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 16-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IR C.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=100,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=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=100,44=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=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.51566 -1.17095 -0.23117 C 1.42787 -1.40194 0.54131 C 0.48968 -0.33519 0.88066 C 0.76274 0.99857 0.35237 C 1.93589 1.17367 -0.49832 C 2.77866 0.14907 -0.76684 H 3.2197 -1.96621 -0.47657 H 1.21489 -2.39387 0.93874 H 2.10998 2.17185 -0.90111 H 3.66172 0.27924 -1.38862 O -1.81705 -1.38203 -1.15886 O -1.76739 1.13227 -0.44895 S -2.06549 -0.27962 -0.28933 C -0.12934 2.02188 0.52458 H -0.05798 2.94955 -0.03024 H -0.8867 2.042 1.30061 C -0.67836 -0.62059 1.54616 H -1.24502 0.12945 2.08542 H -0.90999 -1.6271 1.87101 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 = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.515659 -1.170946 -0.231171 2 6 0 1.427869 -1.401942 0.541314 3 6 0 0.489680 -0.335191 0.880664 4 6 0 0.762739 0.998567 0.352366 5 6 0 1.935887 1.173668 -0.498320 6 6 0 2.778664 0.149071 -0.766836 7 1 0 3.219704 -1.966211 -0.476567 8 1 0 1.214894 -2.393872 0.938739 9 1 0 2.109978 2.171847 -0.901113 10 1 0 3.661721 0.279244 -1.388617 11 8 0 -1.817051 -1.382034 -1.158855 12 8 0 -1.767388 1.132272 -0.448954 13 16 0 -2.065492 -0.279618 -0.289332 14 6 0 -0.129342 2.021878 0.524581 15 1 0 -0.057980 2.949546 -0.030244 16 1 0 -0.886696 2.042004 1.300610 17 6 0 -0.678359 -0.620590 1.546157 18 1 0 -1.245020 0.129445 2.085419 19 1 0 -0.909990 -1.627102 1.871013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354023 0.000000 3 C 2.457489 1.460587 0.000000 4 C 2.849567 2.498108 1.460332 0.000000 5 C 2.429963 2.823595 2.503950 1.459659 0.000000 6 C 1.448638 2.437528 2.861505 2.457277 1.353578 7 H 1.090112 2.136622 3.457649 3.938745 3.392271 8 H 2.134532 1.089601 2.183455 3.472308 3.913095 9 H 3.433317 3.913801 3.476397 2.182395 1.090372 10 H 2.180869 3.397222 3.948292 3.457245 2.138019 11 O 4.435936 3.663397 3.252157 3.821828 4.588296 12 O 4.867929 4.196730 3.002613 2.657355 3.703835 13 S 4.667418 3.762068 2.810851 3.169294 4.262247 14 C 4.214418 3.761347 2.462876 1.368441 2.455801 15 H 4.862350 4.633559 3.452417 2.150881 2.710783 16 H 4.923964 4.218353 2.778817 2.169922 3.457909 17 C 3.696422 2.460979 1.374281 2.474585 3.772735 18 H 4.604380 3.445830 2.162523 2.791047 4.228981 19 H 4.045037 2.698959 2.146835 3.463878 4.642959 6 7 8 9 10 6 C 0.000000 7 H 2.180181 0.000000 8 H 3.438157 2.491034 0.000000 9 H 2.134665 4.305259 5.003201 0.000000 10 H 1.087817 2.463591 4.306866 2.495498 0.000000 11 O 4.859893 5.116217 3.823141 5.302646 5.729710 12 O 4.662008 5.871324 4.822177 4.039694 5.575468 13 S 4.886474 5.550941 4.091352 4.880421 5.858474 14 C 3.692108 5.303137 4.634366 2.658881 4.590126 15 H 4.053613 5.925123 5.577746 2.462371 4.776177 16 H 4.614368 6.007218 4.921852 3.720820 5.570221 17 C 4.230050 4.593147 2.664187 4.643453 5.315910 18 H 4.932117 5.557815 3.705831 4.934247 6.013940 19 H 4.870237 4.762405 2.443809 5.588998 5.929577 11 12 13 14 15 11 O 0.000000 12 O 2.613075 0.000000 13 S 1.425873 1.451819 0.000000 14 C 4.155591 2.102942 3.115769 0.000000 15 H 4.809436 2.529798 3.811133 1.083278 0.000000 16 H 4.317240 2.159677 3.050804 1.084533 1.811512 17 C 3.032080 2.870362 2.325816 2.885771 3.951681 18 H 3.624514 2.775171 2.545574 2.694857 3.719955 19 H 3.172210 3.705607 2.796067 3.967032 5.028559 16 17 18 19 16 H 0.000000 17 C 2.681996 0.000000 18 H 2.098143 1.083725 0.000000 19 H 3.713252 1.082705 1.801020 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6575716 0.8107469 0.6888616 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0627031140 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540824992714E-02 A.U. after 22 cycles NFock= 21 Conv=0.97D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.54D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.87D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.80D-06 Max=9.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.33D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.46D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=4.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74640 -0.71335 Alpha occ. eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00813 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058296 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243018 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808436 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141916 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079281 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209054 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.857452 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.838215 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856483 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846397 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.621906 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.645449 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.808459 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.101500 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852581 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.848855 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.529627 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826670 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 O 0.000000 13 S 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.826406 Mulliken charges: 1 1 C -0.058296 2 C -0.243018 3 C 0.191564 4 C -0.141916 5 C -0.079281 6 C -0.209054 7 H 0.142548 8 H 0.161785 9 H 0.143517 10 H 0.153603 11 O -0.621906 12 O -0.645449 13 S 1.191541 14 C -0.101500 15 H 0.147419 16 H 0.151145 17 C -0.529627 18 H 0.173330 19 H 0.173594 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084252 2 C -0.081233 3 C 0.191564 4 C -0.141916 5 C 0.064236 6 C -0.055451 11 O -0.621906 12 O -0.645449 13 S 1.191541 14 C 0.197063 17 C -0.182703 APT charges: 1 1 C -0.058296 2 C -0.243018 3 C 0.191564 4 C -0.141916 5 C -0.079281 6 C -0.209054 7 H 0.142548 8 H 0.161785 9 H 0.143517 10 H 0.153603 11 O -0.621906 12 O -0.645449 13 S 1.191541 14 C -0.101500 15 H 0.147419 16 H 0.151145 17 C -0.529627 18 H 0.173330 19 H 0.173594 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.084252 2 C -0.081233 3 C 0.191564 4 C -0.141916 5 C 0.064236 6 C -0.055451 11 O -0.621906 12 O -0.645449 13 S 1.191541 14 C 0.197063 17 C -0.182703 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4338 Y= 1.3977 Z= 2.4957 Tot= 2.8931 N-N= 3.410627031140D+02 E-N=-6.107054654597D+02 KE=-3.438854510024D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.483 -5.275 124.267 -19.023 1.583 50.908 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000954 0.000002108 -0.000002412 2 6 -0.000001996 0.000001694 0.000002116 3 6 0.000006560 0.000003679 -0.000005597 4 6 0.000006380 -0.000012082 -0.000004975 5 6 -0.000002342 0.000002387 0.000003099 6 6 0.000000798 -0.000003996 0.000000479 7 1 0.000000142 -0.000000078 0.000000024 8 1 0.000000725 0.000000416 0.000000916 9 1 0.000000019 0.000000139 0.000000153 10 1 0.000000116 0.000000000 -0.000000263 11 8 0.000001218 -0.000001512 -0.000001201 12 8 0.000007971 0.000012057 -0.000003175 13 16 -0.000007317 -0.000012278 0.000000457 14 6 -0.000007699 0.000003831 -0.000000348 15 1 -0.000000272 0.000001969 0.000000002 16 1 0.000000400 0.000001864 0.000006169 17 6 -0.000009960 -0.000000201 -0.000000353 18 1 0.000002580 0.000000667 0.000002925 19 1 0.000001723 -0.000000666 0.000001984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012278 RMS 0.000004255 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2658 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.556695 -1.162917 -0.211476 2 6 0 1.470068 -1.393686 0.560409 3 6 0 0.531286 -0.326066 0.903979 4 6 0 0.805959 1.011813 0.374697 5 6 0 1.980098 1.183248 -0.479093 6 6 0 2.820397 0.158554 -0.747923 7 1 0 3.261011 -1.957560 -0.457886 8 1 0 1.256396 -2.385593 0.957731 9 1 0 2.154151 2.181345 -0.882271 10 1 0 3.703154 0.286623 -1.370692 11 8 0 -1.777361 -1.375362 -1.139840 12 8 0 -1.741734 1.136403 -0.436671 13 16 0 -2.028603 -0.271034 -0.276179 14 6 0 -0.070890 2.040089 0.556263 15 1 0 0.006759 2.972476 0.010788 16 1 0 -0.847748 2.051201 1.312922 17 6 0 -0.625310 -0.610889 1.579908 18 1 0 -1.205136 0.140942 2.102376 19 1 0 -0.860360 -1.616608 1.904033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352707 0.000000 3 C 2.459032 1.462588 0.000000 4 C 2.852740 2.502389 1.464753 0.000000 5 C 2.430756 2.825116 2.507981 1.461831 0.000000 6 C 1.450379 2.438148 2.864204 2.458920 1.352173 7 H 1.090063 2.135967 3.459458 3.941783 3.392030 8 H 2.133719 1.089679 2.184108 3.476376 3.914695 9 H 3.434545 3.915373 3.480156 2.182979 1.090434 10 H 2.181586 3.396949 3.950982 3.459194 2.137243 11 O 4.437458 3.665648 3.257004 3.829618 4.593645 12 O 4.879967 4.208466 3.017081 2.676673 3.722369 13 S 4.671680 3.768411 2.819368 3.178691 4.269168 14 C 4.213416 3.763692 2.466214 1.363518 2.452079 15 H 4.863440 4.637534 3.457354 2.148336 2.708392 16 H 4.923878 4.219691 2.778555 2.166874 3.458522 17 C 3.693094 2.458202 1.369569 2.476737 3.774462 18 H 4.604924 3.448109 2.160882 2.790661 4.230377 19 H 4.044437 2.699243 2.145294 3.467576 4.646147 6 7 8 9 10 6 C 0.000000 7 H 2.180871 0.000000 8 H 3.439191 2.491117 0.000000 9 H 2.133921 4.305320 5.004848 0.000000 10 H 1.087889 2.462735 4.306846 2.495583 0.000000 11 O 4.862703 5.117540 3.824141 5.307853 5.731626 12 O 4.676121 5.882221 4.830901 4.058126 5.589394 13 S 4.890796 5.554944 4.096964 4.886404 5.861909 14 C 3.687902 5.302006 4.637837 2.653327 4.585980 15 H 4.050970 5.925797 5.582759 2.456570 4.773429 16 H 4.613511 6.007315 4.923285 3.721184 5.570120 17 C 4.228917 4.590166 2.660357 4.645891 5.314807 18 H 4.932487 5.559237 3.708467 4.935197 6.014543 19 H 4.871554 4.762416 2.442843 5.592425 5.930579 11 12 13 14 15 11 O 0.000000 12 O 2.608578 0.000000 13 S 1.424280 1.445313 0.000000 14 C 4.177813 2.143429 3.141161 0.000000 15 H 4.838463 2.574609 3.839975 1.083013 0.000000 16 H 4.315271 2.167289 3.051629 1.084511 1.809553 17 C 3.051011 2.892408 2.351551 2.895326 3.962594 18 H 3.624719 2.779503 2.550558 2.698840 3.723038 19 H 3.188143 3.719514 2.815792 3.976327 5.039440 16 17 18 19 16 H 0.000000 17 C 2.684676 0.000000 18 H 2.097630 1.083707 0.000000 19 H 3.715158 1.082486 1.801997 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6487913 0.8073648 0.6867400 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6969686831 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= 0.078759 0.017726 0.037937 Rot= 1.000000 -0.000026 -0.000017 0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553490781920E-02 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=3.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.52D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.12D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.04D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.01D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.33D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.47D-08 Max=1.99D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.80D-09 Max=4.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050061 -0.000012602 -0.000112848 2 6 -0.000063010 -0.000030612 0.000016571 3 6 0.000357203 0.000123108 0.000076262 4 6 0.000468109 -0.000021213 0.000166391 5 6 0.000113412 0.000092805 0.000049283 6 6 0.000066889 -0.000148920 -0.000078854 7 1 -0.000004400 -0.000005075 -0.000012809 8 1 -0.000001312 -0.000007589 -0.000009526 9 1 0.000020060 -0.000000574 -0.000010316 10 1 -0.000004235 -0.000016322 -0.000018672 11 8 -0.000204204 -0.000368957 -0.000122578 12 8 -0.001652841 -0.000072590 -0.000841018 13 16 -0.001148715 -0.000579886 -0.001535919 14 6 0.000871804 0.000845563 0.000972375 15 1 0.000208622 0.000094333 0.000213739 16 1 0.000147588 0.000061745 -0.000103482 17 6 0.000609379 0.000087770 0.001215017 18 1 0.000074712 -0.000052670 -0.000001067 19 1 0.000090878 0.000011685 0.000137449 ------------------------------------------------------------------- Cartesian Forces: Max 0.001652841 RMS 0.000469654 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 = 0.000002782 at pt 18 Maximum DWI gradient std dev = 0.071373654 at pt 20 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 0.26568 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.556344 -1.164156 -0.212150 2 6 0 1.470728 -1.394445 0.559691 3 6 0 0.532299 -0.325752 0.907148 4 6 0 0.808573 1.015317 0.377288 5 6 0 1.983133 1.183592 -0.479248 6 6 0 2.820826 0.158294 -0.749091 7 1 0 3.260340 -1.958625 -0.459828 8 1 0 1.256167 -2.386399 0.956582 9 1 0 2.157423 2.181491 -0.882931 10 1 0 3.702876 0.284417 -1.373373 11 8 0 -1.779297 -1.378755 -1.141038 12 8 0 -1.757768 1.132553 -0.444026 13 16 0 -2.033752 -0.272268 -0.283452 14 6 0 -0.055083 2.048537 0.567902 15 1 0 0.031612 2.986458 0.033788 16 1 0 -0.847751 2.052715 1.307398 17 6 0 -0.613996 -0.609669 1.593852 18 1 0 -1.204532 0.143442 2.101600 19 1 0 -0.850429 -1.614371 1.919410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351790 0.000000 3 C 2.460184 1.464062 0.000000 4 C 2.855213 2.505727 1.468177 0.000000 5 C 2.431425 2.826345 2.511002 1.463407 0.000000 6 C 1.451595 2.438580 2.866144 2.460158 1.351214 7 H 1.090016 2.135516 3.460795 3.944141 3.391925 8 H 2.133137 1.089740 2.184649 3.479596 3.915983 9 H 3.435467 3.916634 3.483056 2.183463 1.090477 10 H 2.182049 3.396733 3.952928 3.460638 2.136701 11 O 4.439219 3.668158 3.263029 3.838484 4.599942 12 O 4.892872 4.220941 3.032612 2.697111 3.741415 13 S 4.676487 3.775123 2.829313 3.189556 4.277059 14 C 4.213007 3.765938 2.469282 1.360066 2.449281 15 H 4.864396 4.641114 3.461818 2.146406 2.705914 16 H 4.923936 4.221056 2.778821 2.164419 3.458524 17 C 3.690549 2.455898 1.366076 2.478772 3.776057 18 H 4.605154 3.449579 2.159501 2.790343 4.231300 19 H 4.043803 2.699069 2.144096 3.470689 4.648788 6 7 8 9 10 6 C 0.000000 7 H 2.181328 0.000000 8 H 3.439904 2.491168 0.000000 9 H 2.133387 4.305346 5.006165 0.000000 10 H 1.087956 2.462040 4.306778 2.495566 0.000000 11 O 4.865929 5.118421 3.824839 5.314108 5.733615 12 O 4.691030 5.893813 4.840302 4.076964 5.603718 13 S 4.895828 5.558985 4.102536 4.893492 5.865725 14 C 3.684880 5.301472 4.641024 2.649109 4.582895 15 H 4.048595 5.926397 5.587367 2.451004 4.770672 16 H 4.612638 6.007524 4.924964 3.720914 5.569705 17 C 4.228138 4.587784 2.657139 4.648203 5.314057 18 H 4.932562 5.560098 3.710284 4.935972 6.014813 19 H 4.872510 4.762111 2.441477 5.595432 5.931307 11 12 13 14 15 11 O 0.000000 12 O 2.606330 0.000000 13 S 1.422855 1.440650 0.000000 14 C 4.199966 2.182237 3.166397 0.000000 15 H 4.869773 2.620525 3.871132 1.082816 0.000000 16 H 4.317128 2.177685 3.056623 1.084064 1.807550 17 C 3.070675 2.914876 2.377776 2.903621 3.972750 18 H 3.627967 2.786507 2.559081 2.702378 3.726478 19 H 3.206970 3.735597 2.837974 3.984475 5.049870 16 17 18 19 16 H 0.000000 17 C 2.687933 0.000000 18 H 2.098421 1.083383 0.000000 19 H 3.717806 1.082272 1.802356 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6396470 0.8037417 0.6844294 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3043248357 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= 0.000392 0.000184 0.000275 Rot= 1.000000 -0.000031 -0.000033 0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.585179081810E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.42D-05 Max=6.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.39D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=8.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.93D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.61D-07 Max=5.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.20D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.25D-08 Max=1.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.43D-09 Max=3.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010554 -0.000095191 -0.000141818 2 6 0.000001298 -0.000062037 -0.000033567 3 6 0.000346935 0.000139712 0.000272293 4 6 0.000532631 0.000216626 0.000316445 5 6 0.000305901 0.000087189 0.000048244 6 6 0.000083516 -0.000131445 -0.000139147 7 1 -0.000008861 -0.000010970 -0.000022794 8 1 -0.000003539 -0.000009004 -0.000014323 9 1 0.000035771 0.000000227 -0.000007988 10 1 -0.000005762 -0.000024915 -0.000028970 11 8 -0.000330341 -0.000593374 -0.000201926 12 8 -0.002650151 -0.000391442 -0.001230766 13 16 -0.001772599 -0.000643401 -0.002447629 14 6 0.001667788 0.001154165 0.001450134 15 1 0.000288746 0.000115225 0.000298785 16 1 0.000111675 0.000059255 -0.000097457 17 6 0.001197085 0.000186735 0.001784151 18 1 0.000063233 -0.000022601 0.000004473 19 1 0.000126123 0.000025246 0.000191859 ------------------------------------------------------------------- Cartesian Forces: Max 0.002650151 RMS 0.000733977 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 = 0.000001790 at pt 14 Maximum DWI gradient std dev = 0.039852265 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 0.53134 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.556009 -1.165396 -0.213029 2 6 0 1.471370 -1.395047 0.559032 3 6 0 0.533728 -0.325159 0.910291 4 6 0 0.811633 1.018650 0.380064 5 6 0 1.986385 1.183959 -0.479083 6 6 0 2.821363 0.157857 -0.750301 7 1 0 3.259381 -1.959907 -0.462143 8 1 0 1.255773 -2.387071 0.955329 9 1 0 2.161062 2.181641 -0.883232 10 1 0 3.702538 0.282089 -1.376300 11 8 0 -1.781311 -1.382443 -1.142340 12 8 0 -1.773969 1.129161 -0.451154 13 16 0 -2.039081 -0.273702 -0.290892 14 6 0 -0.039771 2.056668 0.579395 15 1 0 0.056874 3.000133 0.057253 16 1 0 -0.846634 2.054961 1.302861 17 6 0 -0.602824 -0.608004 1.607678 18 1 0 -1.202934 0.146125 2.101881 19 1 0 -0.839776 -1.611605 1.935592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351022 0.000000 3 C 2.461192 1.465337 0.000000 4 C 2.857388 2.508628 1.471120 0.000000 5 C 2.432021 2.827400 2.513565 1.464754 0.000000 6 C 1.452609 2.438923 2.867777 2.461241 1.350420 7 H 1.089971 2.135146 3.461959 3.946211 3.391857 8 H 2.132643 1.089792 2.185145 3.482402 3.917089 9 H 3.436250 3.917715 3.485540 2.183901 1.090513 10 H 2.182417 3.396529 3.954568 3.461889 2.136247 11 O 4.441066 3.670798 3.269641 3.847898 4.606719 12 O 4.906160 4.233713 3.048614 2.718174 3.760857 13 S 4.681456 3.781937 2.839866 3.201082 4.285390 14 C 4.212803 3.768063 2.472144 1.357241 2.446897 15 H 4.865219 4.644371 3.465924 2.144794 2.703545 16 H 4.924084 4.222437 2.779295 2.162254 3.458318 17 C 3.688345 2.453849 1.363122 2.480670 3.777526 18 H 4.605274 3.450724 2.158238 2.790059 4.232048 19 H 4.043146 2.698742 2.143058 3.473479 4.651130 6 7 8 9 10 6 C 0.000000 7 H 2.181701 0.000000 8 H 3.440480 2.491213 0.000000 9 H 2.132925 4.305350 5.007293 0.000000 10 H 1.088016 2.461426 4.306690 2.495508 0.000000 11 O 4.869377 5.119053 3.825359 5.320915 5.735679 12 O 4.706379 5.905681 4.849888 4.096202 5.618324 13 S 4.901145 5.562941 4.107975 4.901099 5.869685 14 C 3.682345 5.301140 4.643983 2.645479 4.580257 15 H 4.046366 5.926872 5.591589 2.445822 4.767987 16 H 4.611798 6.007808 4.926717 3.720388 5.569197 17 C 4.227490 4.585677 2.654246 4.650357 5.313430 18 H 4.932550 5.560742 3.711725 4.936668 6.014972 19 H 4.873290 4.761673 2.439997 5.598170 5.931890 11 12 13 14 15 11 O 0.000000 12 O 2.604985 0.000000 13 S 1.421518 1.436660 0.000000 14 C 4.221945 2.220303 3.191437 0.000000 15 H 4.901522 2.666646 3.902849 1.082635 0.000000 16 H 4.320691 2.189434 3.063437 1.083714 1.805884 17 C 3.090499 2.937364 2.403988 2.911164 3.982169 18 H 3.632631 2.794713 2.569194 2.705751 3.730011 19 H 3.226866 3.752475 2.861040 3.991931 5.059671 16 17 18 19 16 H 0.000000 17 C 2.691419 0.000000 18 H 2.099770 1.083088 0.000000 19 H 3.720766 1.082076 1.802541 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6305188 0.8000190 0.6820398 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9045894703 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= 0.000425 0.000194 0.000307 Rot= 1.000000 -0.000033 -0.000039 0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.627761980968E-02 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.35D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.90D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.81D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=4.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.02D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.07D-09 Max=2.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008248 -0.000140993 -0.000187888 2 6 0.000033770 -0.000057238 -0.000050562 3 6 0.000400423 0.000183031 0.000373582 4 6 0.000631821 0.000321174 0.000415863 5 6 0.000442625 0.000090041 0.000092807 6 6 0.000109393 -0.000149303 -0.000178473 7 1 -0.000014642 -0.000016781 -0.000032492 8 1 -0.000005912 -0.000007840 -0.000017068 9 1 0.000049055 0.000000971 -0.000002242 10 1 -0.000007045 -0.000031097 -0.000037661 11 8 -0.000411580 -0.000772502 -0.000267352 12 8 -0.003220646 -0.000469855 -0.001407594 13 16 -0.002190549 -0.000766880 -0.003007358 14 6 0.002031094 0.001286242 0.001705935 15 1 0.000333005 0.000126411 0.000346777 16 1 0.000110387 0.000064983 -0.000081779 17 6 0.001493049 0.000303007 0.002086741 18 1 0.000070863 -0.000003448 0.000018857 19 1 0.000153135 0.000040080 0.000229906 ------------------------------------------------------------------- Cartesian Forces: Max 0.003220646 RMS 0.000887719 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 = 0.000001224 at pt 14 Maximum DWI gradient std dev = 0.022587881 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 0.79703 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.555659 -1.166670 -0.214163 2 6 0 1.472015 -1.395471 0.558444 3 6 0 0.535601 -0.324257 0.913447 4 6 0 0.815181 1.021847 0.383038 5 6 0 1.989945 1.184359 -0.478547 6 6 0 2.822037 0.157233 -0.751565 7 1 0 3.258060 -1.961461 -0.464926 8 1 0 1.255240 -2.387564 0.954050 9 1 0 2.165230 2.181838 -0.883010 10 1 0 3.702177 0.279618 -1.379475 11 8 0 -1.783414 -1.386442 -1.143765 12 8 0 -1.790349 1.126188 -0.457985 13 16 0 -2.044621 -0.275346 -0.298522 14 6 0 -0.024987 2.064401 0.590750 15 1 0 0.082038 3.013266 0.080887 16 1 0 -0.844303 2.057760 1.299580 17 6 0 -0.591802 -0.605768 1.621328 18 1 0 -1.200283 0.149229 2.103175 19 1 0 -0.828548 -1.608158 1.952474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350391 0.000000 3 C 2.462072 1.466424 0.000000 4 C 2.859286 2.511101 1.473600 0.000000 5 C 2.432543 2.828273 2.515688 1.465882 0.000000 6 C 1.453436 2.439175 2.869126 2.462184 1.349779 7 H 1.089928 2.134851 3.462966 3.948016 3.391826 8 H 2.132228 1.089837 2.185581 3.484794 3.918005 9 H 3.436902 3.918607 3.487615 2.184282 1.090541 10 H 2.182705 3.396333 3.955928 3.462962 2.135876 11 O 4.442974 3.673611 3.276917 3.857937 4.614084 12 O 4.919801 4.246754 3.065071 2.739889 3.780798 13 S 4.686593 3.788905 2.851106 3.213363 4.294283 14 C 4.212770 3.769984 2.474688 1.354970 2.444958 15 H 4.865976 4.647264 3.469573 2.143489 2.701477 16 H 4.924236 4.223673 2.779791 2.160336 3.457965 17 C 3.686482 2.452079 1.360654 2.482356 3.778815 18 H 4.605295 3.451590 2.157066 2.789701 4.232533 19 H 4.042534 2.698359 2.142167 3.475902 4.653161 6 7 8 9 10 6 C 0.000000 7 H 2.182004 0.000000 8 H 3.440925 2.491254 0.000000 9 H 2.132533 4.305345 5.008224 0.000000 10 H 1.088070 2.460909 4.306588 2.495421 0.000000 11 O 4.873082 5.119368 3.825767 5.328452 5.737859 12 O 4.722200 5.917775 4.859621 4.116023 5.633265 13 S 4.906804 5.566785 4.113330 4.909401 5.873852 14 C 3.680304 5.300982 4.646608 2.642501 4.578099 15 H 4.044440 5.927304 5.595336 2.441323 4.765595 16 H 4.610991 6.008078 4.928324 3.719729 5.568627 17 C 4.226947 4.583863 2.651720 4.652276 5.312907 18 H 4.932409 5.561203 3.712869 4.937153 6.014979 19 H 4.873930 4.761198 2.438544 5.600602 5.932373 11 12 13 14 15 11 O 0.000000 12 O 2.604545 0.000000 13 S 1.420281 1.433311 0.000000 14 C 4.243692 2.257563 3.216231 0.000000 15 H 4.933266 2.712431 3.934666 1.082479 0.000000 16 H 4.326013 2.202695 3.072145 1.083403 1.804526 17 C 3.110486 2.959684 2.430161 2.917734 3.990542 18 H 3.638810 2.803956 2.580953 2.708623 3.733190 19 H 3.247710 3.769883 2.884823 3.998461 5.068487 16 17 18 19 16 H 0.000000 17 C 2.694746 0.000000 18 H 2.101185 1.082796 0.000000 19 H 3.723637 1.081893 1.802583 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6214570 0.7961873 0.6795670 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4987335962 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= 0.000453 0.000205 0.000339 Rot= 1.000000 -0.000033 -0.000045 0.000060 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.675864527921E-02 A.U. after 14 cycles NFock= 13 Conv=0.99D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.45D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=9.66D-08 Max=9.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.81D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.73D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025875 -0.000170559 -0.000232552 2 6 0.000054571 -0.000038062 -0.000054528 3 6 0.000451539 0.000226145 0.000434802 4 6 0.000711357 0.000375603 0.000483215 5 6 0.000546194 0.000091412 0.000148232 6 6 0.000133165 -0.000166616 -0.000201262 7 1 -0.000020881 -0.000021712 -0.000041112 8 1 -0.000008146 -0.000005438 -0.000018091 9 1 0.000060158 0.000002019 0.000005858 10 1 -0.000007518 -0.000034842 -0.000043053 11 8 -0.000459828 -0.000884554 -0.000313643 12 8 -0.003499515 -0.000481613 -0.001438031 13 16 -0.002422341 -0.000855876 -0.003294196 14 6 0.002163477 0.001291243 0.001795295 15 1 0.000345261 0.000122644 0.000362715 16 1 0.000110116 0.000068467 -0.000058673 17 6 0.001622726 0.000414554 0.002183802 18 1 0.000078471 0.000013671 0.000033499 19 1 0.000167071 0.000053513 0.000247723 ------------------------------------------------------------------- Cartesian Forces: Max 0.003499515 RMS 0.000959366 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 = 0.000000839 at pt 33 Maximum DWI gradient std dev = 0.015876539 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 1.06273 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.555259 -1.167992 -0.215564 2 6 0 1.472670 -1.395726 0.557926 3 6 0 0.537896 -0.323054 0.916665 4 6 0 0.819216 1.024958 0.386224 5 6 0 1.993858 1.184802 -0.477636 6 6 0 2.822852 0.156448 -0.752876 7 1 0 3.256337 -1.963294 -0.468222 8 1 0 1.254578 -2.387874 0.952776 9 1 0 2.170000 2.182116 -0.882190 10 1 0 3.701835 0.277009 -1.382843 11 8 0 -1.785609 -1.390689 -1.145317 12 8 0 -1.806931 1.123512 -0.464505 13 16 0 -2.050352 -0.277180 -0.306305 14 6 0 -0.010675 2.071722 0.601936 15 1 0 0.106736 3.025683 0.104312 16 1 0 -0.840877 2.060952 1.297517 17 6 0 -0.580933 -0.602952 1.634725 18 1 0 -1.196694 0.152835 2.105326 19 1 0 -0.816979 -1.604030 1.969756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349870 0.000000 3 C 2.462848 1.467352 0.000000 4 C 2.860948 2.513204 1.475685 0.000000 5 C 2.433001 2.828984 2.517446 1.466829 0.000000 6 C 1.454115 2.439352 2.870247 2.463010 1.349260 7 H 1.089886 2.134615 3.463845 3.949593 3.391821 8 H 2.131878 1.089875 2.185959 3.486824 3.918753 9 H 3.437446 3.919332 3.489344 2.184607 1.090562 10 H 2.182934 3.396145 3.957060 3.463887 2.135573 11 O 4.444904 3.676608 3.284858 3.868602 4.622048 12 O 4.933728 4.260013 3.081947 2.762264 3.801306 13 S 4.691848 3.796015 2.863004 3.226388 4.303764 14 C 4.212845 3.771663 2.476880 1.353132 2.443410 15 H 4.866671 4.649774 3.472730 2.142429 2.699765 16 H 4.924351 4.224704 2.780207 2.158622 3.457532 17 C 3.684908 2.450566 1.358577 2.483800 3.779905 18 H 4.605243 3.452244 2.155965 2.789230 4.232761 19 H 4.041997 2.697989 2.141397 3.477971 4.654902 6 7 8 9 10 6 C 0.000000 7 H 2.182256 0.000000 8 H 3.441265 2.491293 0.000000 9 H 2.132199 4.305336 5.008983 0.000000 10 H 1.088119 2.460479 4.306481 2.495317 0.000000 11 O 4.877044 5.119331 3.826109 5.336761 5.740181 12 O 4.738488 5.930014 4.869431 4.136555 5.648576 13 S 4.912798 5.570471 4.118602 4.918450 5.878241 14 C 3.678677 5.300939 4.648865 2.640106 4.576360 15 H 4.042841 5.927703 5.598574 2.437590 4.763567 16 H 4.610224 6.008290 4.929689 3.719030 5.568035 17 C 4.226474 4.582309 2.649548 4.653934 5.312452 18 H 4.932148 5.561531 3.713799 4.937394 6.014842 19 H 4.874462 4.760746 2.437213 5.602726 5.932782 11 12 13 14 15 11 O 0.000000 12 O 2.604835 0.000000 13 S 1.419132 1.430461 0.000000 14 C 4.265158 2.294109 3.240760 0.000000 15 H 4.964563 2.757523 3.966174 1.082339 0.000000 16 H 4.332873 2.217381 3.082521 1.083136 1.803445 17 C 3.130561 2.981697 2.456200 2.923308 3.997755 18 H 3.646364 2.814007 2.594149 2.710894 3.735805 19 H 3.269165 3.787495 2.908985 4.004024 5.076157 16 17 18 19 16 H 0.000000 17 C 2.697715 0.000000 18 H 2.102397 1.082515 0.000000 19 H 3.726200 1.081721 1.802536 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6125295 0.7922575 0.6770180 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0893014904 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= 0.000474 0.000213 0.000363 Rot= 1.000000 -0.000034 -0.000050 0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.725868817869E-02 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.94D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.47D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.80D-08 Max=8.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.62D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.40D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044056 -0.000188722 -0.000272671 2 6 0.000066756 -0.000013960 -0.000050557 3 6 0.000495638 0.000264156 0.000469535 4 6 0.000771814 0.000397578 0.000525533 5 6 0.000623248 0.000092936 0.000204163 6 6 0.000153899 -0.000179815 -0.000210808 7 1 -0.000027076 -0.000025583 -0.000048500 8 1 -0.000009967 -0.000002600 -0.000017803 9 1 0.000069402 0.000003335 0.000014927 10 1 -0.000007133 -0.000036727 -0.000045476 11 8 -0.000483769 -0.000938012 -0.000345762 12 8 -0.003582833 -0.000465384 -0.001380846 13 16 -0.002518465 -0.000913939 -0.003381120 14 6 0.002151509 0.001223664 0.001776844 15 1 0.000335527 0.000111362 0.000355179 16 1 0.000110610 0.000069240 -0.000034838 17 6 0.001640174 0.000510029 0.002147040 18 1 0.000084644 0.000028027 0.000045438 19 1 0.000170078 0.000064415 0.000249725 ------------------------------------------------------------------- Cartesian Forces: Max 0.003582833 RMS 0.000975657 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= -0.0002777198 Current lowest Hessian eigenvalue = 0.0000111212 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000564 at pt 67 Maximum DWI gradient std dev = 0.012444710 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 1.32844 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.554776 -1.169376 -0.217243 2 6 0 1.473336 -1.395822 0.557477 3 6 0 0.540601 -0.321559 0.919988 4 6 0 0.823742 1.028022 0.389633 5 6 0 1.998164 1.185299 -0.476346 6 6 0 2.823818 0.155521 -0.754224 7 1 0 3.254168 -1.965413 -0.472074 8 1 0 1.253795 -2.388002 0.951534 9 1 0 2.175445 2.182507 -0.880704 10 1 0 3.701553 0.274267 -1.386346 11 8 0 -1.787897 -1.395123 -1.147011 12 8 0 -1.823737 1.121030 -0.470711 13 16 0 -2.056263 -0.279195 -0.314197 14 6 0 0.003213 2.078637 0.612915 15 1 0 0.130686 3.037283 0.127193 16 1 0 -0.836455 2.064417 1.296615 17 6 0 -0.570233 -0.599562 1.647806 18 1 0 -1.192268 0.157000 2.108194 19 1 0 -0.805291 -1.599242 1.987154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349438 0.000000 3 C 2.463532 1.468145 0.000000 4 C 2.862400 2.514988 1.477435 0.000000 5 C 2.433402 2.829562 2.518901 1.467625 0.000000 6 C 1.454676 2.439472 2.871179 2.463731 1.348838 7 H 1.089846 2.134426 3.464613 3.950970 3.391836 8 H 2.131582 1.089908 2.186282 3.488539 3.919363 9 H 3.437905 3.919919 3.490782 2.184879 1.090577 10 H 2.183118 3.395968 3.958005 3.464686 2.135326 11 O 4.446823 3.679798 3.293467 3.879892 4.630618 12 O 4.947886 4.273453 3.099225 2.785316 3.822445 13 S 4.697180 3.803253 2.875536 3.240157 4.313863 14 C 4.212983 3.773089 2.478714 1.351634 2.442206 15 H 4.867322 4.651910 3.475395 2.141572 2.698440 16 H 4.924392 4.225484 2.780470 2.157078 3.457066 17 C 3.683582 2.449289 1.356818 2.484994 3.780795 18 H 4.605135 3.452741 2.154921 2.788624 4.232741 19 H 4.041559 2.697683 2.140734 3.479704 4.656379 6 7 8 9 10 6 C 0.000000 7 H 2.182469 0.000000 8 H 3.441524 2.491331 0.000000 9 H 2.131914 4.305330 5.009600 0.000000 10 H 1.088163 2.460125 4.306376 2.495208 0.000000 11 O 4.881259 5.118905 3.826433 5.345880 5.742665 12 O 4.755245 5.942327 4.879271 4.157919 5.664294 13 S 4.919125 5.573951 4.123787 4.928312 5.882879 14 C 3.677398 5.300968 4.650751 2.638235 4.574989 15 H 4.041585 5.928088 5.601306 2.434654 4.761949 16 H 4.609493 6.008410 4.930747 3.718361 5.567445 17 C 4.226047 4.580991 2.647714 4.655322 5.312044 18 H 4.931772 5.561763 3.714582 4.937376 6.014569 19 H 4.874913 4.760367 2.436081 5.604554 5.933143 11 12 13 14 15 11 O 0.000000 12 O 2.605703 0.000000 13 S 1.418060 1.428004 0.000000 14 C 4.286306 2.330022 3.265019 0.000000 15 H 4.995075 2.801657 3.997073 1.082209 0.000000 16 H 4.341079 2.233416 3.094376 1.082909 1.802603 17 C 3.150654 3.003301 2.482010 2.927899 4.003772 18 H 3.655163 2.824686 2.608587 2.712512 3.737727 19 H 3.290923 3.805024 2.933201 4.008617 5.082605 16 17 18 19 16 H 0.000000 17 C 2.700184 0.000000 18 H 2.103212 1.082252 0.000000 19 H 3.728299 1.081559 1.802439 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6037862 0.7882385 0.6743967 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6781060198 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= 0.000488 0.000219 0.000379 Rot= 1.000000 -0.000033 -0.000054 0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775423019513E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.16D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.34D-08 Max=7.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.44D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=2.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063049 -0.000198825 -0.000305854 2 6 0.000072954 0.000009547 -0.000042600 3 6 0.000529012 0.000293894 0.000486811 4 6 0.000812859 0.000400407 0.000548419 5 6 0.000678919 0.000094682 0.000254388 6 6 0.000170941 -0.000187034 -0.000209756 7 1 -0.000032876 -0.000028315 -0.000054524 8 1 -0.000011318 0.000000187 -0.000016661 9 1 0.000076896 0.000004746 0.000023933 10 1 -0.000006010 -0.000037200 -0.000045415 11 8 -0.000489535 -0.000943318 -0.000368126 12 8 -0.003537465 -0.000442645 -0.001275859 13 16 -0.002518889 -0.000945267 -0.003323918 14 6 0.002056092 0.001119413 0.001689536 15 1 0.000312262 0.000097271 0.000331787 16 1 0.000110000 0.000067590 -0.000013142 17 6 0.001586148 0.000583095 0.002027067 18 1 0.000088381 0.000039635 0.000053846 19 1 0.000164680 0.000072137 0.000240068 ------------------------------------------------------------------- Cartesian Forces: Max 0.003537465 RMS 0.000955618 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 = 0.000000368 at pt 33 Maximum DWI gradient std dev = 0.010549398 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 1.59414 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.554179 -1.170831 -0.219210 2 6 0 1.474011 -1.395770 0.557096 3 6 0 0.543706 -0.319780 0.923447 4 6 0 0.828761 1.031076 0.393271 5 6 0 2.002899 1.185862 -0.474673 6 6 0 2.824944 0.154471 -0.755590 7 1 0 3.251517 -1.967821 -0.476520 8 1 0 1.252895 -2.387955 0.950338 9 1 0 2.181630 2.183036 -0.878504 10 1 0 3.701376 0.271398 -1.389923 11 8 0 -1.790273 -1.399676 -1.148867 12 8 0 -1.840781 1.118655 -0.476605 13 16 0 -2.062341 -0.281392 -0.322143 14 6 0 0.016722 2.085173 0.623639 15 1 0 0.153697 3.048032 0.149243 16 1 0 -0.831135 2.068072 1.296782 17 6 0 -0.559718 -0.595621 1.660511 18 1 0 -1.187099 0.161748 2.111656 19 1 0 -0.793686 -1.593838 2.004403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349078 0.000000 3 C 2.464134 1.468821 0.000000 4 C 2.863668 2.516499 1.478903 0.000000 5 C 2.433757 2.830034 2.520108 1.468294 0.000000 6 C 1.455143 2.439551 2.871956 2.464359 1.348495 7 H 1.089808 2.134275 3.465283 3.952173 3.391868 8 H 2.131331 1.089937 2.186554 3.489983 3.919864 9 H 3.438297 3.920398 3.491979 2.185105 1.090587 10 H 2.183267 3.395804 3.958795 3.465374 2.135123 11 O 4.448696 3.683188 3.302744 3.891797 4.639796 12 O 4.962225 4.287041 3.116893 2.809058 3.844269 13 S 4.702548 3.810602 2.888676 3.254667 4.324614 14 C 4.213152 3.774266 2.480201 1.350406 2.441301 15 H 4.867944 4.653703 3.477594 2.140882 2.697498 16 H 4.924336 4.225995 2.780541 2.155678 3.456602 17 C 3.682469 2.448228 1.355321 2.485943 3.781495 18 H 4.604983 3.453119 2.153925 2.787878 4.232493 19 H 4.041237 2.697477 2.140165 3.481128 4.657622 6 7 8 9 10 6 C 0.000000 7 H 2.182652 0.000000 8 H 3.441723 2.491370 0.000000 9 H 2.131674 4.305330 5.010107 0.000000 10 H 1.088202 2.459834 4.306279 2.495102 0.000000 11 O 4.885721 5.118055 3.826778 5.355832 5.745329 12 O 4.772470 5.954648 4.889102 4.180218 5.680449 13 S 4.925790 5.577183 4.128875 4.939052 5.887799 14 C 3.676410 5.301039 4.652282 2.636824 4.573936 15 H 4.040665 5.928478 5.603565 2.432488 4.760752 16 H 4.608797 6.008418 4.931469 3.717774 5.566874 17 C 4.225650 4.579885 2.646200 4.656450 5.311666 18 H 4.931292 5.561927 3.715268 4.937104 6.014172 19 H 4.875308 4.760096 2.435194 5.606108 5.933477 11 12 13 14 15 11 O 0.000000 12 O 2.607006 0.000000 13 S 1.417058 1.425861 0.000000 14 C 4.307108 2.365378 3.289018 0.000000 15 H 5.024561 2.844666 4.027170 1.082087 0.000000 16 H 4.350450 2.250706 3.107534 1.082717 1.801960 17 C 3.170705 3.024422 2.507495 2.931560 4.008628 18 H 3.665088 2.835854 2.624080 2.713474 3.738908 19 H 3.312702 3.822228 2.957164 4.012280 5.087840 16 17 18 19 16 H 0.000000 17 C 2.702078 0.000000 18 H 2.103521 1.082010 0.000000 19 H 3.729841 1.081407 1.802321 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5952650 0.7841394 0.6717048 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2665002990 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= 0.000497 0.000224 0.000388 Rot= 1.000000 -0.000032 -0.000056 0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.823059209597E-02 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.25D-06 Max=6.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.89D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.88D-08 Max=6.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.34D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.54D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081852 -0.000202921 -0.000330710 2 6 0.000074806 0.000029828 -0.000033464 3 6 0.000550409 0.000314394 0.000491358 4 6 0.000835588 0.000392001 0.000555911 5 6 0.000716780 0.000096264 0.000296077 6 6 0.000184245 -0.000188233 -0.000200331 7 1 -0.000038019 -0.000029904 -0.000059062 8 1 -0.000012268 0.000002661 -0.000015102 9 1 0.000082681 0.000006025 0.000032153 10 1 -0.000004363 -0.000036624 -0.000043450 11 8 -0.000481664 -0.000911975 -0.000384294 12 8 -0.003409950 -0.000421931 -0.001149403 13 16 -0.002454962 -0.000955945 -0.003165977 14 6 0.001916469 0.001002215 0.001560755 15 1 0.000282190 0.000083272 0.000299162 16 1 0.000107810 0.000064349 0.000004730 17 6 0.001489016 0.000631566 0.001860115 18 1 0.000089570 0.000048434 0.000058868 19 1 0.000153515 0.000076525 0.000222666 ------------------------------------------------------------------- Cartesian Forces: Max 0.003409950 RMS 0.000912707 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 = 0.000000229 at pt 33 Maximum DWI gradient std dev = 0.009168945 at pt 71 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 1.85986 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.553447 -1.172362 -0.221466 2 6 0 1.474693 -1.395582 0.556778 3 6 0 0.547195 -0.317731 0.927062 4 6 0 0.834268 1.034146 0.397139 5 6 0 2.008093 1.186500 -0.472612 6 6 0 2.826241 0.153315 -0.756953 7 1 0 3.248357 -1.970513 -0.481579 8 1 0 1.251877 -2.387741 0.949194 9 1 0 2.188607 2.183718 -0.875554 10 1 0 3.701346 0.268412 -1.393511 11 8 0 -1.792730 -1.404283 -1.150910 12 8 0 -1.858075 1.116314 -0.482199 13 16 0 -2.068582 -0.283773 -0.330082 14 6 0 0.029897 2.091369 0.634055 15 1 0 0.175676 3.057951 0.170237 16 1 0 -0.825014 2.071874 1.297890 17 6 0 -0.549411 -0.591168 1.672792 18 1 0 -1.181277 0.167073 2.115608 19 1 0 -0.782338 -1.587883 2.021266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348777 0.000000 3 C 2.464661 1.469396 0.000000 4 C 2.864773 2.517778 1.480136 0.000000 5 C 2.434074 2.830425 2.521115 1.468858 0.000000 6 C 1.455535 2.439601 2.872602 2.464903 1.348216 7 H 1.089773 2.134154 3.465867 3.953220 3.391912 8 H 2.131121 1.089962 2.186780 3.491199 3.920280 9 H 3.438635 3.920796 3.492980 2.185292 1.090592 10 H 2.183389 3.395656 3.959455 3.465964 2.134958 11 O 4.450496 3.686777 3.312674 3.904294 4.649570 12 O 4.976700 4.300748 3.134936 2.833496 3.866817 13 S 4.707924 3.818042 2.902388 3.269909 4.336047 14 C 4.213331 3.775213 2.481373 1.349393 2.440647 15 H 4.868549 4.655192 3.479373 2.140330 2.696912 16 H 4.924176 4.226246 2.780411 2.154403 3.456163 17 C 3.681539 2.447360 1.354041 2.486665 3.782022 18 H 4.604798 3.453408 2.152974 2.787001 4.232044 19 H 4.041035 2.697387 2.139679 3.482275 4.658663 6 7 8 9 10 6 C 0.000000 7 H 2.182810 0.000000 8 H 3.441878 2.491410 0.000000 9 H 2.131474 4.305337 5.010530 0.000000 10 H 1.088238 2.459594 4.306194 2.495006 0.000000 11 O 4.890420 5.116755 3.827174 5.366621 5.748185 12 O 4.790164 5.966921 4.898886 4.203536 5.697068 13 S 4.932805 5.580133 4.133846 4.950729 5.893035 14 C 3.675662 5.301132 4.653491 2.635807 4.573153 15 H 4.040060 5.928885 5.605403 2.431019 4.759956 16 H 4.608135 6.008308 4.931860 3.717295 5.566332 17 C 4.225274 4.578968 2.644979 4.657339 5.311311 18 H 4.930720 5.562042 3.715890 4.936601 6.013667 19 H 4.875665 4.759952 2.434572 5.607411 5.933797 11 12 13 14 15 11 O 0.000000 12 O 2.608611 0.000000 13 S 1.416120 1.423972 0.000000 14 C 4.327546 2.400249 3.312774 0.000000 15 H 5.052879 2.886481 4.056369 1.081970 0.000000 16 H 4.360821 2.269147 3.121831 1.082558 1.801479 17 C 3.190657 3.045009 2.532563 2.934378 4.012416 18 H 3.676027 2.847405 2.640449 2.713827 3.739380 19 H 3.334261 3.838910 2.980598 4.015094 5.091942 16 17 18 19 16 H 0.000000 17 C 2.703387 0.000000 18 H 2.103296 1.081790 0.000000 19 H 3.730807 1.081264 1.802200 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5869944 0.7799691 0.6689430 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8554888171 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= 0.000502 0.000228 0.000390 Rot= 1.000000 -0.000031 -0.000058 0.000071 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.867924004416E-02 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.64D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.65D-07 Max=3.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.92D-08 Max=5.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099029 -0.000202223 -0.000346544 2 6 0.000073237 0.000045958 -0.000025214 3 6 0.000559666 0.000325999 0.000485444 4 6 0.000841731 0.000377086 0.000550988 5 6 0.000739534 0.000097131 0.000328297 6 6 0.000194151 -0.000184277 -0.000184466 7 1 -0.000042301 -0.000030404 -0.000062005 8 1 -0.000012939 0.000004713 -0.000013487 9 1 0.000086808 0.000006977 0.000039157 10 1 -0.000002384 -0.000035298 -0.000040128 11 8 -0.000463792 -0.000854775 -0.000396480 12 8 -0.003232844 -0.000405902 -0.001017950 13 16 -0.002350155 -0.000951519 -0.002941642 14 6 0.001758002 0.000886794 0.001410007 15 1 0.000250163 0.000070819 0.000262495 16 1 0.000104085 0.000060375 0.000018095 17 6 0.001368620 0.000656243 0.001671537 18 1 0.000088499 0.000054506 0.000061058 19 1 0.000138947 0.000077800 0.000200838 ------------------------------------------------------------------- Cartesian Forces: Max 0.003232844 RMS 0.000856437 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 = 0.000000132 at pt 33 Maximum DWI gradient std dev = 0.008098876 at pt 71 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 2.12557 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.552565 -1.173968 -0.224001 2 6 0 1.475372 -1.395270 0.556511 3 6 0 0.551046 -0.315425 0.930832 4 6 0 0.840254 1.037256 0.401226 5 6 0 2.013766 1.187220 -0.470164 6 6 0 2.827722 0.152070 -0.758285 7 1 0 3.244676 -1.973478 -0.487249 8 1 0 1.250731 -2.387373 0.948090 9 1 0 2.196417 2.184563 -0.871835 10 1 0 3.701503 0.265318 -1.397045 11 8 0 -1.795258 -1.408879 -1.153169 12 8 0 -1.875622 1.113942 -0.487507 13 16 0 -2.074981 -0.286346 -0.337946 14 6 0 0.042785 2.097277 0.644107 15 1 0 0.196615 3.067099 0.190016 16 1 0 -0.818190 2.075815 1.299784 17 6 0 -0.539333 -0.586254 1.684606 18 1 0 -1.174888 0.172943 2.119963 19 1 0 -0.771383 -1.581456 2.037544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348525 0.000000 3 C 2.465120 1.469885 0.000000 4 C 2.865734 2.518863 1.481171 0.000000 5 C 2.434359 2.830757 2.521959 1.469333 0.000000 6 C 1.455866 2.439631 2.873138 2.465371 1.347989 7 H 1.089740 2.134056 3.466372 3.954131 3.391967 8 H 2.130944 1.089984 2.186968 3.492225 3.920635 9 H 3.438933 3.921133 3.493822 2.185447 1.090594 10 H 2.183491 3.395526 3.960007 3.466470 2.134823 11 O 4.452201 3.690557 3.323228 3.917351 4.659923 12 O 4.991273 4.314543 3.153331 2.858620 3.890116 13 S 4.713283 3.825542 2.916619 3.285862 4.348187 14 C 4.213508 3.775959 2.482271 1.348552 2.440199 15 H 4.869143 4.656423 3.480789 2.139893 2.696631 16 H 4.923921 4.226265 2.780101 2.153241 3.455762 17 C 3.680764 2.446659 1.352941 2.487189 3.782401 18 H 4.604589 3.453629 2.152065 2.786016 4.231433 19 H 4.040948 2.697412 2.139268 3.483183 4.659530 6 7 8 9 10 6 C 0.000000 7 H 2.182948 0.000000 8 H 3.442003 2.491450 0.000000 9 H 2.131307 4.305352 5.010893 0.000000 10 H 1.088270 2.459395 4.306124 2.494921 0.000000 11 O 4.895348 5.114993 3.827634 5.378237 5.751242 12 O 4.808322 5.979098 4.908587 4.227935 5.714170 13 S 4.940182 5.582782 4.138667 4.963393 5.898626 14 C 3.675107 5.301237 4.654420 2.635115 4.572592 15 H 4.039727 5.929314 5.606879 2.430144 4.759514 16 H 4.607507 6.008089 4.931954 3.716935 5.565825 17 C 4.224914 4.578217 2.644015 4.658019 5.310973 18 H 4.930074 5.562124 3.716468 4.935905 6.013074 19 H 4.875995 4.759936 2.434206 5.608495 5.934112 11 12 13 14 15 11 O 0.000000 12 O 2.610401 0.000000 13 S 1.415244 1.422294 0.000000 14 C 4.347612 2.434703 3.336318 0.000000 15 H 5.079968 2.927119 4.084665 1.081858 0.000000 16 H 4.372040 2.288618 3.137115 1.082427 1.801127 17 C 3.210456 3.065030 2.557123 2.936467 4.015272 18 H 3.687873 2.859267 2.657523 2.713658 3.739232 19 H 3.355406 3.854919 3.003270 4.017165 5.095041 16 17 18 19 16 H 0.000000 17 C 2.704157 0.000000 18 H 2.102582 1.081594 0.000000 19 H 3.731235 1.081129 1.802089 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5789971 0.7757371 0.6661114 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4458436800 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= 0.000503 0.000232 0.000386 Rot= 1.000000 -0.000030 -0.000058 0.000073 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.909585653056E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.69D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.98D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.78D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.25D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000113225 -0.000197613 -0.000353205 2 6 0.000068754 0.000057944 -0.000019365 3 6 0.000557266 0.000329679 0.000470350 4 6 0.000833394 0.000358569 0.000535918 5 6 0.000749477 0.000096787 0.000351068 6 6 0.000201279 -0.000176309 -0.000163807 7 1 -0.000045570 -0.000029914 -0.000063291 8 1 -0.000013466 0.000006325 -0.000012100 9 1 0.000089359 0.000007467 0.000044725 10 1 -0.000000223 -0.000033463 -0.000035909 11 8 -0.000438933 -0.000781346 -0.000405806 12 8 -0.003028959 -0.000394401 -0.000891025 13 16 -0.002221509 -0.000936331 -0.002678142 14 6 0.001596669 0.000781281 0.001251273 15 1 0.000219300 0.000060399 0.000225564 16 1 0.000099174 0.000056330 0.000026980 17 6 0.001238671 0.000660061 0.001478504 18 1 0.000085639 0.000058059 0.000061072 19 1 0.000122904 0.000076475 0.000177194 ------------------------------------------------------------------- Cartesian Forces: Max 0.003028959 RMS 0.000793495 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 = 0.000000064 at pt 33 Maximum DWI gradient std dev = 0.007246665 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 2.39128 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.551529 -1.175645 -0.226798 2 6 0 1.476033 -1.394846 0.556278 3 6 0 0.555225 -0.312876 0.934742 4 6 0 0.846695 1.040421 0.405513 5 6 0 2.019932 1.188021 -0.467329 6 6 0 2.829404 0.150749 -0.759555 7 1 0 3.240482 -1.976695 -0.493499 8 1 0 1.249437 -2.386863 0.946998 9 1 0 2.205083 2.185568 -0.867345 10 1 0 3.701892 0.262128 -1.400458 11 8 0 -1.797842 -1.413404 -1.155673 12 8 0 -1.893421 1.111488 -0.492541 13 16 0 -2.081533 -0.289119 -0.345666 14 6 0 0.055432 2.102958 0.653744 15 1 0 0.216579 3.075564 0.208482 16 1 0 -0.810753 2.079915 1.302292 17 6 0 -0.529503 -0.580940 1.695921 18 1 0 -1.168011 0.179306 2.124646 19 1 0 -0.760921 -1.574644 2.053081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348313 0.000000 3 C 2.465517 1.470299 0.000000 4 C 2.866570 2.519786 1.482043 0.000000 5 C 2.434618 2.831042 2.522670 1.469736 0.000000 6 C 1.456148 2.439650 2.873583 2.465773 1.347803 7 H 1.089710 2.133977 3.466810 3.954924 3.392028 8 H 2.130795 1.090003 2.187122 3.493091 3.920941 9 H 3.439197 3.921425 3.494534 2.185577 1.090593 10 H 2.183576 3.395412 3.960467 3.466903 2.134712 11 O 4.453803 3.694506 3.334355 3.930920 4.670827 12 O 5.005914 4.328389 3.172037 2.884404 3.914182 13 S 4.718614 3.833067 2.931297 3.302494 4.361050 14 C 4.213679 3.776538 2.482943 1.347850 2.439913 15 H 4.869726 4.657439 3.481904 2.139549 2.696594 16 H 4.923588 4.226096 2.779647 2.152183 3.455403 17 C 3.680119 2.446100 1.351993 2.487546 3.782657 18 H 4.604363 3.453795 2.151199 2.784956 4.230700 19 H 4.040962 2.697538 2.138921 3.483888 4.660250 6 7 8 9 10 6 C 0.000000 7 H 2.183069 0.000000 8 H 3.442106 2.491491 0.000000 9 H 2.131169 4.305373 5.011209 0.000000 10 H 1.088300 2.459228 4.306069 2.494848 0.000000 11 O 4.900498 5.112776 3.828154 5.390652 5.754510 12 O 4.826944 5.991146 4.918159 4.253452 5.731775 13 S 4.947938 5.585124 4.143293 4.977077 5.904613 14 C 3.674704 5.301347 4.655119 2.634679 4.572206 15 H 4.039615 5.929762 5.608057 2.429741 4.759360 16 H 4.606911 6.007782 4.931807 3.716686 5.565354 17 C 4.224569 4.577606 2.643269 4.658525 5.310652 18 H 4.929377 5.562179 3.717006 4.935064 6.012418 19 H 4.876304 4.760036 2.434063 5.609390 5.934422 11 12 13 14 15 11 O 0.000000 12 O 2.612271 0.000000 13 S 1.414428 1.420795 0.000000 14 C 4.367312 2.468807 3.359683 0.000000 15 H 5.105844 2.966669 4.112115 1.081752 0.000000 16 H 4.383972 2.308992 3.153247 1.082322 1.800874 17 C 3.230057 3.084469 2.581092 2.937956 4.017353 18 H 3.700528 2.871385 2.675143 2.713080 3.738594 19 H 3.375990 3.870149 3.024992 4.018623 5.097301 16 17 18 19 16 H 0.000000 17 C 2.704476 0.000000 18 H 2.101479 1.081421 0.000000 19 H 3.731215 1.081002 1.801995 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5712915 0.7714533 0.6632100 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0381857202 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= 0.000504 0.000236 0.000378 Rot= 1.000000 -0.000028 -0.000058 0.000075 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.947895677632E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.38D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=9.79D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.49D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000123415 -0.000189783 -0.000351083 2 6 0.000061631 0.000066215 -0.000016869 3 6 0.000544278 0.000326736 0.000447114 4 6 0.000812951 0.000338250 0.000512622 5 6 0.000748640 0.000094930 0.000364860 6 6 0.000206400 -0.000165494 -0.000139730 7 1 -0.000047739 -0.000028575 -0.000062952 8 1 -0.000013995 0.000007526 -0.000011139 9 1 0.000090447 0.000007428 0.000048788 10 1 0.000002030 -0.000031311 -0.000031145 11 8 -0.000409691 -0.000699633 -0.000412470 12 8 -0.002814189 -0.000386223 -0.000773411 13 16 -0.002080914 -0.000913577 -0.002397000 14 6 0.001442020 0.000689119 0.001094433 15 1 0.000191320 0.000051940 0.000190850 16 1 0.000093504 0.000052599 0.000031925 17 6 0.001108402 0.000647183 0.001292062 18 1 0.000081514 0.000059458 0.000059515 19 1 0.000106808 0.000073211 0.000153629 ------------------------------------------------------------------- Cartesian Forces: Max 0.002814189 RMS 0.000728520 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 = 0.000000021 at pt 25 Maximum DWI gradient std dev = 0.006575773 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 2.65699 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.550344 -1.177383 -0.229822 2 6 0 1.476653 -1.394318 0.556047 3 6 0 0.559688 -0.310102 0.938757 4 6 0 0.853562 1.043654 0.409969 5 6 0 2.026597 1.188903 -0.464118 6 6 0 2.831305 0.149370 -0.760724 7 1 0 3.235803 -1.980137 -0.500264 8 1 0 1.247964 -2.386225 0.945874 9 1 0 2.214614 2.186722 -0.862102 10 1 0 3.702559 0.258856 -1.403675 11 8 0 -1.800469 -1.417803 -1.158448 12 8 0 -1.911469 1.108909 -0.497312 13 16 0 -2.088233 -0.292100 -0.353177 14 6 0 0.067888 2.108474 0.662923 15 1 0 0.235681 3.083446 0.225603 16 1 0 -0.802791 2.084207 1.305238 17 6 0 -0.519939 -0.575284 1.706712 18 1 0 -1.160723 0.186102 2.129598 19 1 0 -0.751019 -1.567531 2.067766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348133 0.000000 3 C 2.465859 1.470652 0.000000 4 C 2.867299 2.520573 1.482779 0.000000 5 C 2.434854 2.831291 2.523271 1.470080 0.000000 6 C 1.456389 2.439660 2.873951 2.466118 1.347651 7 H 1.089682 2.133913 3.467187 3.955617 3.392094 8 H 2.130670 1.090019 2.187249 3.493825 3.921210 9 H 3.439432 3.921681 3.495140 2.185688 1.090589 10 H 2.183647 3.395314 3.960851 3.467275 2.134620 11 O 4.455302 3.698591 3.345984 3.944944 4.682248 12 O 5.020602 4.342244 3.191003 2.910809 3.939017 13 S 4.723911 3.840571 2.946337 3.319757 4.374643 14 C 4.213838 3.776982 2.483437 1.347260 2.439748 15 H 4.870291 4.658280 3.482777 2.139280 2.696736 16 H 4.923199 4.225789 2.779096 2.151223 3.455086 17 C 3.679582 2.445654 1.351174 2.487772 3.782817 18 H 4.604125 3.453916 2.150380 2.783857 4.229890 19 H 4.041054 2.697743 2.138630 3.484431 4.660849 6 7 8 9 10 6 C 0.000000 7 H 2.183176 0.000000 8 H 3.442192 2.491531 0.000000 9 H 2.131054 4.305400 5.011490 0.000000 10 H 1.088327 2.459086 4.306027 2.494784 0.000000 11 O 4.905869 5.110133 3.828701 5.403824 5.758006 12 O 4.846030 6.003051 4.927551 4.280106 5.749903 13 S 4.956092 5.587169 4.147661 4.991799 5.911038 14 C 3.674417 5.301455 4.655637 2.634436 4.571952 15 H 4.039667 5.930218 5.608993 2.429689 4.759422 16 H 4.606349 6.007409 4.931480 3.716531 5.564916 17 C 4.224240 4.577112 2.642699 4.658891 5.310347 18 H 4.928651 5.562212 3.717504 4.934130 6.011723 19 H 4.876592 4.760228 2.434098 5.610126 5.934724 11 12 13 14 15 11 O 0.000000 12 O 2.614134 0.000000 13 S 1.413675 1.419453 0.000000 14 C 4.386660 2.502625 3.382910 0.000000 15 H 5.130570 3.005272 4.138826 1.081653 0.000000 16 H 4.396497 2.330142 3.170101 1.082238 1.800698 17 C 3.249421 3.103318 2.604397 2.938978 4.018824 18 H 3.713897 2.883721 2.693162 2.712219 3.737611 19 H 3.395912 3.884533 3.045625 4.019602 5.098894 16 17 18 19 16 H 0.000000 17 C 2.704456 0.000000 18 H 2.100116 1.081270 0.000000 19 H 3.730860 1.080884 1.801918 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5638946 0.7671277 0.6602389 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6330578826 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= 0.000504 0.000239 0.000366 Rot= 1.000000 -0.000027 -0.000057 0.000077 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982889513028E-02 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.62D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.70D-05 Max=7.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.10D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.30D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=1.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000129043 -0.000179373 -0.000341098 2 6 0.000052078 0.000071310 -0.000018122 3 6 0.000522294 0.000318539 0.000416975 4 6 0.000782927 0.000317202 0.000482828 5 6 0.000738855 0.000091521 0.000370411 6 6 0.000210309 -0.000152911 -0.000113373 7 1 -0.000048781 -0.000026566 -0.000061122 8 1 -0.000014621 0.000008372 -0.000010720 9 1 0.000090219 0.000006869 0.000051384 10 1 0.000004336 -0.000028995 -0.000026091 11 8 -0.000378237 -0.000615958 -0.000416218 12 8 -0.002599386 -0.000379902 -0.000666859 13 16 -0.001936401 -0.000885391 -0.002114685 14 6 0.001299126 0.000610737 0.000946178 15 1 0.000166929 0.000045125 0.000159748 16 1 0.000087483 0.000049323 0.000033753 17 6 0.000983745 0.000622237 0.001118719 18 1 0.000076579 0.000059157 0.000056899 19 1 0.000091588 0.000068702 0.000131394 ------------------------------------------------------------------- Cartesian Forces: Max 0.002599386 RMS 0.000664630 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 72 Maximum DWI gradient std dev = 0.006075742 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 2.92270 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.549026 -1.179170 -0.233032 2 6 0 1.477206 -1.393698 0.555782 3 6 0 0.564380 -0.307123 0.942824 4 6 0 0.860818 1.046959 0.414551 5 6 0 2.033757 1.189859 -0.460548 6 6 0 2.833453 0.147945 -0.761751 7 1 0 3.230689 -1.983770 -0.507455 8 1 0 1.246265 -2.385476 0.944649 9 1 0 2.225000 2.188007 -0.856146 10 1 0 3.703559 0.255519 -1.406618 11 8 0 -1.803126 -1.422034 -1.161511 12 8 0 -1.929759 1.106170 -0.501825 13 16 0 -2.095074 -0.295296 -0.360419 14 6 0 0.080203 2.113884 0.671613 15 1 0 0.254063 3.090849 0.241396 16 1 0 -0.794375 2.088734 1.308461 17 6 0 -0.510654 -0.569344 1.716963 18 1 0 -1.153088 0.193271 2.134764 19 1 0 -0.741711 -1.560191 2.081528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347980 0.000000 3 C 2.466155 1.470951 0.000000 4 C 2.867937 2.521248 1.483404 0.000000 5 C 2.435069 2.831509 2.523781 1.470375 0.000000 6 C 1.456597 2.439664 2.874257 2.466415 1.347524 7 H 1.089657 2.133860 3.467514 3.956223 3.392163 8 H 2.130563 1.090034 2.187355 3.494451 3.921446 9 H 3.439643 3.921907 3.495658 2.185785 1.090584 10 H 2.183708 3.395229 3.961172 3.467594 2.134544 11 O 4.456712 3.702766 3.358026 3.959356 4.694145 12 O 5.035330 4.356063 3.210162 2.937784 3.964614 13 S 4.729178 3.847999 2.961635 3.337593 4.388958 14 C 4.213986 3.777323 2.483799 1.346762 2.439669 15 H 4.870831 4.658978 3.483462 2.139069 2.696998 16 H 4.922776 4.225392 2.778495 2.150356 3.454807 17 C 3.679132 2.445299 1.350463 2.487900 3.782905 18 H 4.603879 3.453998 2.149608 2.782756 4.229043 19 H 4.041203 2.698001 2.138388 3.484845 4.661346 6 7 8 9 10 6 C 0.000000 7 H 2.183271 0.000000 8 H 3.442265 2.491568 0.000000 9 H 2.130958 4.305430 5.011740 0.000000 10 H 1.088352 2.458967 4.305997 2.494728 0.000000 11 O 4.911466 5.107115 3.829219 5.417697 5.761756 12 O 4.865587 6.014814 4.936700 4.307892 5.768581 13 S 4.964666 5.588946 4.151698 5.007552 5.917945 14 C 3.674212 5.301559 4.656016 2.634330 4.571791 15 H 4.039831 5.930669 5.609738 2.429879 4.759629 16 H 4.605819 6.006993 4.931036 3.716450 5.564506 17 C 4.223929 4.576711 2.642265 4.659150 5.310061 18 H 4.927917 5.562223 3.717957 4.933153 6.011013 19 H 4.876860 4.760484 2.434263 5.610730 5.935014 11 12 13 14 15 11 O 0.000000 12 O 2.615920 0.000000 13 S 1.412983 1.418250 0.000000 14 C 4.405677 2.536216 3.406034 0.000000 15 H 5.154249 3.043092 4.164926 1.081561 0.000000 16 H 4.409516 2.351949 3.187566 1.082170 1.800578 17 C 3.268513 3.121575 2.626977 2.939656 4.019838 18 H 3.727893 2.896240 2.711452 2.711194 3.736425 19 H 3.415112 3.898032 3.065070 4.020228 5.099983 16 17 18 19 16 H 0.000000 17 C 2.704209 0.000000 18 H 2.098626 1.081139 0.000000 19 H 3.730290 1.080775 1.801859 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5568226 0.7627703 0.6571989 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2309722787 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= 0.000504 0.000243 0.000352 Rot= 1.000000 -0.000025 -0.000055 0.000080 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101471576343E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.64D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=7.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=3.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.18D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.15D-08 Max=9.32D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=1.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000130014 -0.000167028 -0.000324580 2 6 0.000040399 0.000073786 -0.000022979 3 6 0.000493272 0.000306401 0.000381489 4 6 0.000745816 0.000296132 0.000448228 5 6 0.000721795 0.000086724 0.000368651 6 6 0.000213678 -0.000139472 -0.000085718 7 1 -0.000048742 -0.000024084 -0.000058051 8 1 -0.000015402 0.000008931 -0.000010878 9 1 0.000088837 0.000005854 0.000052621 10 1 0.000006677 -0.000026634 -0.000020935 11 8 -0.000346355 -0.000534879 -0.000416574 12 8 -0.002391658 -0.000374199 -0.000571354 13 16 -0.001793157 -0.000853195 -0.001843281 14 6 0.001170083 0.000544776 0.000810625 15 1 0.000146158 0.000039584 0.000132836 16 1 0.000081432 0.000046482 0.000033351 17 6 0.000868143 0.000589633 0.000961742 18 1 0.000071265 0.000057623 0.000053609 19 1 0.000077773 0.000063566 0.000111198 ------------------------------------------------------------------- Cartesian Forces: Max 0.002391658 RMS 0.000603810 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 = 0.000000027 at pt 69 Maximum DWI gradient std dev = 0.005745133 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 3.18841 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.547602 -1.180990 -0.236377 2 6 0 1.477658 -1.392997 0.555436 3 6 0 0.569246 -0.303958 0.946884 4 6 0 0.868420 1.050338 0.419211 5 6 0 2.041400 1.190878 -0.456645 6 6 0 2.835875 0.146489 -0.762588 7 1 0 3.225205 -1.987555 -0.514962 8 1 0 1.244285 -2.384635 0.943244 9 1 0 2.236213 2.189398 -0.849536 10 1 0 3.704953 0.252133 -1.409198 11 8 0 -1.805801 -1.426062 -1.164872 12 8 0 -1.948286 1.103248 -0.506077 13 16 0 -2.102047 -0.298710 -0.367343 14 6 0 0.092420 2.119239 0.679797 15 1 0 0.271873 3.097868 0.255919 16 1 0 -0.785566 2.093529 1.311822 17 6 0 -0.501657 -0.563166 1.726665 18 1 0 -1.145166 0.200761 2.140098 19 1 0 -0.733011 -1.552686 2.094334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347849 0.000000 3 C 2.466412 1.471207 0.000000 4 C 2.868497 2.521828 1.483935 0.000000 5 C 2.435264 2.831699 2.524216 1.470631 0.000000 6 C 1.456777 2.439663 2.874509 2.466672 1.347419 7 H 1.089635 2.133817 3.467797 3.956755 3.392231 8 H 2.130471 1.090047 2.187443 3.494986 3.921654 9 H 3.439832 3.922105 3.496102 2.185871 1.090578 10 H 2.183760 3.395156 3.961441 3.467870 2.134480 11 O 4.458059 3.706975 3.370383 3.974084 4.706477 12 O 5.050098 4.369799 3.229441 2.965264 3.990954 13 S 4.734428 3.855292 2.977083 3.355931 4.403976 14 C 4.214120 3.777586 2.484066 1.346340 2.439647 15 H 4.871337 4.659560 3.484004 2.138904 2.697329 16 H 4.922337 4.224945 2.777884 2.149574 3.454561 17 C 3.678752 2.445011 1.349844 2.487960 3.782942 18 H 4.603630 3.454045 2.148886 2.781684 4.228193 19 H 4.041385 2.698289 2.138185 3.485162 4.661759 6 7 8 9 10 6 C 0.000000 7 H 2.183356 0.000000 8 H 3.442326 2.491603 0.000000 9 H 2.130876 4.305460 5.011962 0.000000 10 H 1.088376 2.458866 4.305974 2.494677 0.000000 11 O 4.917307 5.103791 3.829627 5.432207 5.765800 12 O 4.885630 6.026455 4.945540 4.336786 5.787843 13 S 4.973680 5.590493 4.155317 5.024310 5.925381 14 C 3.674066 5.301656 4.656294 2.634317 4.571693 15 H 4.040062 5.931101 5.610333 2.430222 4.759922 16 H 4.605320 6.006552 4.930526 3.716424 5.564121 17 C 4.223636 4.576382 2.641932 4.659330 5.309794 18 H 4.927192 5.562214 3.718360 4.932172 6.010308 19 H 4.877104 4.760778 2.434511 5.611226 5.935287 11 12 13 14 15 11 O 0.000000 12 O 2.617580 0.000000 13 S 1.412353 1.417172 0.000000 14 C 4.424389 2.569633 3.429091 0.000000 15 H 5.177000 3.080301 4.190548 1.081476 0.000000 16 H 4.422942 2.374306 3.205545 1.082117 1.800501 17 C 3.287304 3.139237 2.648783 2.940095 4.020524 18 H 3.742435 2.908905 2.729899 2.710104 3.735153 19 H 3.433560 3.910629 3.083272 4.020608 5.100708 16 17 18 19 16 H 0.000000 17 C 2.703836 0.000000 18 H 2.097123 1.081026 0.000000 19 H 3.729608 1.080673 1.801816 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5500918 0.7583907 0.6540911 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8324433198 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= 0.000505 0.000247 0.000337 Rot= 1.000000 -0.000023 -0.000052 0.000082 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104358663473E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.11D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.56D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.01D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.05D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.12D-08 Max=9.08D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-09 Max=1.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000126695 -0.000153395 -0.000303152 2 6 0.000027123 0.000074151 -0.000030840 3 6 0.000459270 0.000291531 0.000342436 4 6 0.000703967 0.000275475 0.000410464 5 6 0.000698990 0.000080874 0.000360744 6 6 0.000216930 -0.000125934 -0.000057689 7 1 -0.000047720 -0.000021330 -0.000054039 8 1 -0.000016340 0.000009273 -0.000011564 9 1 0.000086488 0.000004491 0.000052682 10 1 0.000009045 -0.000024322 -0.000015812 11 8 -0.000315392 -0.000459446 -0.000413135 12 8 -0.002195310 -0.000368184 -0.000486028 13 16 -0.001654417 -0.000817908 -0.001590944 14 6 0.001055075 0.000489150 0.000689797 15 1 0.000128680 0.000034990 0.000110129 16 1 0.000075555 0.000043961 0.000031507 17 6 0.000763286 0.000553059 0.000822175 18 1 0.000065894 0.000055270 0.000049931 19 1 0.000065570 0.000058293 0.000093338 ------------------------------------------------------------------- Cartesian Forces: Max 0.002195310 RMS 0.000547206 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 = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005575536 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 3.45413 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.546103 -1.182826 -0.239802 2 6 0 1.477975 -1.392225 0.554960 3 6 0 0.574223 -0.300628 0.950868 4 6 0 0.876324 1.053788 0.423892 5 6 0 2.049510 1.191948 -0.452442 6 6 0 2.838604 0.145016 -0.763186 7 1 0 3.219431 -1.991452 -0.522665 8 1 0 1.241962 -2.383720 0.941567 9 1 0 2.248211 2.190866 -0.842345 10 1 0 3.706807 0.248716 -1.411323 11 8 0 -1.808487 -1.429867 -1.168531 12 8 0 -1.967042 1.100129 -0.510056 13 16 0 -2.109140 -0.302339 -0.373912 14 6 0 0.104579 2.124580 0.687469 15 1 0 0.289251 3.104589 0.269258 16 1 0 -0.776414 2.098616 1.315210 17 6 0 -0.492954 -0.556791 1.735812 18 1 0 -1.137005 0.208529 2.145558 19 1 0 -0.724918 -1.545060 2.106176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347736 0.000000 3 C 2.466633 1.471426 0.000000 4 C 2.868989 2.522329 1.484389 0.000000 5 C 2.435442 2.831866 2.524586 1.470855 0.000000 6 C 1.456933 2.439658 2.874718 2.466894 1.347331 7 H 1.089614 2.133780 3.468041 3.957222 3.392298 8 H 2.130390 1.090060 2.187518 3.495445 3.921836 9 H 3.440000 3.922279 3.496483 2.185950 1.090571 10 H 2.183806 3.395091 3.961667 3.468110 2.134426 11 O 4.459375 3.711155 3.382948 3.989055 4.719199 12 O 5.064919 4.383404 3.248761 2.993182 4.018014 13 S 4.739676 3.862389 2.992571 3.374695 4.419664 14 C 4.214239 3.777790 2.484266 1.345979 2.439662 15 H 4.871802 4.660045 3.484437 2.138773 2.697694 16 H 4.921895 4.224480 2.777290 2.148874 3.454343 17 C 3.678428 2.444775 1.349304 2.487974 3.782943 18 H 4.603378 3.454061 2.148214 2.780663 4.227362 19 H 4.041585 2.698587 2.138017 3.485407 4.662102 6 7 8 9 10 6 C 0.000000 7 H 2.183432 0.000000 8 H 3.442377 2.491633 0.000000 9 H 2.130806 4.305491 5.012157 0.000000 10 H 1.088398 2.458780 4.305957 2.494631 0.000000 11 O 4.923415 5.100243 3.829829 5.447284 5.770186 12 O 4.906175 6.038008 4.954000 4.366747 5.807731 13 S 4.983155 5.591860 4.158427 5.042024 5.933390 14 C 3.673958 5.301740 4.656498 2.634365 4.571634 15 H 4.040323 5.931503 5.610810 2.430653 4.760257 16 H 4.604850 6.006099 4.929989 3.716438 5.563756 17 C 4.223364 4.576109 2.641671 4.659452 5.309546 18 H 4.926489 5.562181 3.718713 4.931218 6.009619 19 H 4.877324 4.761088 2.434807 5.611633 5.935538 11 12 13 14 15 11 O 0.000000 12 O 2.619085 0.000000 13 S 1.411783 1.416207 0.000000 14 C 4.442820 2.602918 3.452103 0.000000 15 H 5.198945 3.117058 4.215816 1.081398 0.000000 16 H 4.436703 2.397116 3.223954 1.082073 1.800455 17 C 3.305767 3.156302 2.669782 2.940377 4.020985 18 H 3.757448 2.921677 2.748410 2.709023 3.733881 19 H 3.451246 3.922316 3.100204 4.020828 5.101180 16 17 18 19 16 H 0.000000 17 C 2.703413 0.000000 18 H 2.095694 1.080929 0.000000 19 H 3.728895 1.080580 1.801788 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5437187 0.7539982 0.6509173 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4380016640 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= 0.000506 0.000252 0.000321 Rot= 1.000000 -0.000022 -0.000049 0.000084 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106974402522E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.50D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.94D-08 Max=6.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.10D-08 Max=8.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-09 Max=1.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119732 -0.000139086 -0.000278515 2 6 0.000012881 0.000072913 -0.000040805 3 6 0.000422366 0.000274911 0.000301660 4 6 0.000659432 0.000255512 0.000371166 5 6 0.000671869 0.000074373 0.000348017 6 6 0.000220223 -0.000112906 -0.000030149 7 1 -0.000045875 -0.000018486 -0.000049438 8 1 -0.000017382 0.000009488 -0.000012669 9 1 0.000083367 0.000002912 0.000051774 10 1 0.000011387 -0.000022127 -0.000010861 11 8 -0.000286292 -0.000391290 -0.000405716 12 8 -0.002012564 -0.000361338 -0.000409767 13 16 -0.001522128 -0.000780236 -0.001362482 14 6 0.000953165 0.000441749 0.000584084 15 1 0.000114005 0.000031086 0.000091304 16 1 0.000069982 0.000041644 0.000028844 17 6 0.000669606 0.000515242 0.000699639 18 1 0.000060689 0.000052427 0.000046063 19 1 0.000055002 0.000053213 0.000077852 ------------------------------------------------------------------- Cartesian Forces: Max 0.002012564 RMS 0.000495351 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005556805 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 3.71984 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.544565 -1.184664 -0.243251 2 6 0 1.478125 -1.391393 0.554303 3 6 0 0.579256 -0.297154 0.954710 4 6 0 0.884484 1.057301 0.428540 5 6 0 2.058061 1.193058 -0.447976 6 6 0 2.841675 0.143538 -0.763500 7 1 0 3.213450 -1.995422 -0.530446 8 1 0 1.239235 -2.382751 0.939525 9 1 0 2.260941 2.192381 -0.834654 10 1 0 3.709186 0.245284 -1.412904 11 8 0 -1.811177 -1.433435 -1.172477 12 8 0 -1.986019 1.096804 -0.513743 13 16 0 -2.116338 -0.306179 -0.380103 14 6 0 0.116710 2.129935 0.694634 15 1 0 0.306317 3.111080 0.281513 16 1 0 -0.766963 2.104006 1.318540 17 6 0 -0.484547 -0.550246 1.744403 18 1 0 -1.128644 0.216544 2.151099 19 1 0 -0.717421 -1.537341 2.117070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347637 0.000000 3 C 2.466825 1.471615 0.000000 4 C 2.869422 2.522762 1.484779 0.000000 5 C 2.435603 2.832009 2.524902 1.471052 0.000000 6 C 1.457070 2.439649 2.874891 2.467087 1.347256 7 H 1.089594 2.133749 3.468253 3.957632 3.392363 8 H 2.130319 1.090071 2.187582 3.495842 3.921995 9 H 3.440150 3.922428 3.496810 2.186024 1.090563 10 H 2.183845 3.395033 3.961856 3.468318 2.134380 11 O 4.460699 3.715245 3.395619 4.004199 4.732269 12 O 5.079809 4.396833 3.268044 3.021464 4.045760 13 S 4.744943 3.869234 3.007995 3.393805 4.435981 14 C 4.214342 3.777948 2.484422 1.345669 2.439701 15 H 4.872222 4.660452 3.484789 2.138668 2.698067 16 H 4.921459 4.224014 2.776733 2.148247 3.454152 17 C 3.678149 2.444575 1.348832 2.487960 3.782921 18 H 4.603125 3.454050 2.147593 2.779706 4.226566 19 H 4.041788 2.698882 2.137876 3.485599 4.662386 6 7 8 9 10 6 C 0.000000 7 H 2.183501 0.000000 8 H 3.442418 2.491659 0.000000 9 H 2.130745 4.305521 5.012328 0.000000 10 H 1.088418 2.458709 4.305943 2.494590 0.000000 11 O 4.929821 5.096558 3.829721 5.462858 5.774973 12 O 4.927243 6.049514 4.962011 4.397721 5.828288 13 S 4.993108 5.593101 4.160942 5.060632 5.942013 14 C 3.673875 5.301810 4.656648 2.634454 4.571598 15 H 4.040594 5.931868 5.611194 2.431129 4.760604 16 H 4.604410 6.005642 4.929449 3.716484 5.563411 17 C 4.223111 4.575877 2.641463 4.659533 5.309318 18 H 4.925814 5.562127 3.719018 4.930309 6.008955 19 H 4.877520 4.761399 2.435124 5.611965 5.935766 11 12 13 14 15 11 O 0.000000 12 O 2.620422 0.000000 13 S 1.411271 1.415345 0.000000 14 C 4.460993 2.636097 3.475084 0.000000 15 H 5.220200 3.153498 4.240831 1.081326 0.000000 16 H 4.450735 2.420293 3.242714 1.082039 1.800431 17 C 3.323878 3.172762 2.689951 2.940560 4.021296 18 H 3.772856 2.934508 2.766905 2.708000 3.732668 19 H 3.468172 3.933096 3.115863 4.020947 5.101483 16 17 18 19 16 H 0.000000 17 C 2.702993 0.000000 18 H 2.094393 1.080846 0.000000 19 H 3.728206 1.080495 1.801770 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5377191 0.7496014 0.6476800 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0481916038 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= 0.000509 0.000257 0.000306 Rot= 1.000000 -0.000020 -0.000045 0.000087 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109343706192E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.83D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=8.60D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109998 -0.000124642 -0.000252309 2 6 -0.000001546 0.000070537 -0.000051822 3 6 0.000384380 0.000257394 0.000260871 4 6 0.000613936 0.000236405 0.000331795 5 6 0.000641720 0.000067631 0.000331897 6 6 0.000223433 -0.000100835 -0.000003929 7 1 -0.000043391 -0.000015696 -0.000044563 8 1 -0.000018445 0.000009651 -0.000014055 9 1 0.000079674 0.000001247 0.000050148 10 1 0.000013637 -0.000020103 -0.000006189 11 8 -0.000259597 -0.000331096 -0.000394494 12 8 -0.001844146 -0.000353432 -0.000341514 13 16 -0.001397440 -0.000740676 -0.001159928 14 6 0.000862895 0.000400711 0.000492745 15 1 0.000101629 0.000027688 0.000075861 16 1 0.000064749 0.000039429 0.000025785 17 6 0.000586769 0.000477957 0.000592969 18 1 0.000055783 0.000049322 0.000042135 19 1 0.000045959 0.000048508 0.000064595 ------------------------------------------------------------------- Cartesian Forces: Max 0.001844146 RMS 0.000448355 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005668212 at pt 71 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 3.98555 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.543025 -1.186487 -0.246676 2 6 0 1.478079 -1.390511 0.553422 3 6 0 0.584292 -0.293557 0.958349 4 6 0 0.892855 1.060869 0.433102 5 6 0 2.067029 1.194194 -0.443284 6 6 0 2.845117 0.142065 -0.763485 7 1 0 3.207345 -1.999428 -0.538195 8 1 0 1.236049 -2.381743 0.937034 9 1 0 2.274345 2.193916 -0.826541 10 1 0 3.712152 0.241852 -1.413860 11 8 0 -1.813870 -1.436765 -1.176690 12 8 0 -2.005208 1.093272 -0.517116 13 16 0 -2.123627 -0.310218 -0.385905 14 6 0 0.128832 2.135321 0.701300 15 1 0 0.323168 3.117396 0.292784 16 1 0 -0.757251 2.109693 1.321742 17 6 0 -0.476438 -0.543554 1.752440 18 1 0 -1.120120 0.224782 2.156681 19 1 0 -0.710504 -1.529550 2.127039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347550 0.000000 3 C 2.466991 1.471778 0.000000 4 C 2.869803 2.523138 1.485115 0.000000 5 C 2.435749 2.832134 2.525171 1.471228 0.000000 6 C 1.457190 2.439636 2.875032 2.467255 1.347192 7 H 1.089576 2.133722 3.468436 3.957992 3.392425 8 H 2.130257 1.090082 2.187639 3.496185 3.922134 9 H 3.440284 3.922557 3.497089 2.186095 1.090555 10 H 2.183880 3.394980 3.962014 3.468501 2.134340 11 O 4.462073 3.719187 3.408298 4.019449 4.745651 12 O 5.094788 4.410047 3.287217 3.050038 4.074156 13 S 4.750249 3.875777 3.023263 3.413183 4.452880 14 C 4.214427 3.778072 2.484545 1.345403 2.439754 15 H 4.872597 4.660792 3.485077 2.138583 2.698436 16 H 4.921033 4.223558 2.776221 2.147688 3.453985 17 C 3.677905 2.444405 1.348417 2.487929 3.782882 18 H 4.602872 3.454019 2.147019 2.778819 4.225812 19 H 4.041988 2.699167 2.137759 3.485751 4.662621 6 7 8 9 10 6 C 0.000000 7 H 2.183565 0.000000 8 H 3.442452 2.491681 0.000000 9 H 2.130692 4.305550 5.012475 0.000000 10 H 1.088437 2.458649 4.305932 2.494551 0.000000 11 O 4.936557 5.092824 3.829206 5.478864 5.780218 12 O 4.948852 6.061018 4.969509 4.429642 5.849553 13 S 5.003552 5.594272 4.162787 5.080059 5.951285 14 C 3.673809 5.301862 4.656755 2.634570 4.571577 15 H 4.040858 5.932191 5.611501 2.431625 4.760946 16 H 4.603997 6.005186 4.928919 3.716556 5.563085 17 C 4.222876 4.575679 2.641294 4.659581 5.309107 18 H 4.925171 5.562051 3.719280 4.929451 6.008320 19 H 4.877691 4.761702 2.435449 5.612233 5.935969 11 12 13 14 15 11 O 0.000000 12 O 2.621590 0.000000 13 S 1.410815 1.414576 0.000000 14 C 4.478921 2.669181 3.498035 0.000000 15 H 5.240865 3.189725 4.265673 1.081260 0.000000 16 H 4.464972 2.443749 3.261750 1.082011 1.800423 17 C 3.341609 3.188608 2.709279 2.940684 4.021508 18 H 3.788587 2.947345 2.785317 2.707059 3.731542 19 H 3.484344 3.942970 3.130267 4.021007 5.101675 16 17 18 19 16 H 0.000000 17 C 2.702606 0.000000 18 H 2.093248 1.080776 0.000000 19 H 3.727571 1.080416 1.801762 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5321078 0.7452083 0.6443825 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6635598904 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= 0.000512 0.000262 0.000291 Rot= 1.000000 -0.000019 -0.000040 0.000089 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111490781773E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.01D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.89D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.73D-08 Max=6.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=8.36D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098450 -0.000110513 -0.000225940 2 6 -0.000015375 0.000067452 -0.000062882 3 6 0.000346815 0.000239618 0.000221525 4 6 0.000568829 0.000218278 0.000293600 5 6 0.000609729 0.000060991 0.000313776 6 6 0.000226249 -0.000090008 0.000020242 7 1 -0.000040467 -0.000013061 -0.000039692 8 1 -0.000019419 0.000009840 -0.000015560 9 1 0.000075604 -0.000000400 0.000048046 10 1 0.000015706 -0.000018280 -0.000001888 11 8 -0.000235549 -0.000278736 -0.000379877 12 8 -0.001689751 -0.000344449 -0.000280413 13 16 -0.001280984 -0.000699760 -0.000983286 14 6 0.000782625 0.000364577 0.000414340 15 1 0.000091087 0.000024668 0.000063248 16 1 0.000059848 0.000037249 0.000022574 17 6 0.000513983 0.000442187 0.000500612 18 1 0.000051235 0.000046096 0.000038237 19 1 0.000038284 0.000044251 0.000053338 ------------------------------------------------------------------- Cartesian Forces: Max 0.001689751 RMS 0.000406050 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 = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.005888495 at pt 71 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 4.25126 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.541518 -1.188284 -0.250032 2 6 0 1.477815 -1.389586 0.552279 3 6 0 0.589287 -0.289854 0.961732 4 6 0 0.901399 1.064483 0.437534 5 6 0 2.076386 1.195345 -0.438397 6 6 0 2.848955 0.140605 -0.763108 7 1 0 3.201193 -2.003439 -0.545821 8 1 0 1.232362 -2.380708 0.934025 9 1 0 2.288366 2.195445 -0.818074 10 1 0 3.715756 0.238433 -1.414125 11 8 0 -1.816565 -1.439859 -1.181144 12 8 0 -2.024592 1.089538 -0.520146 13 16 0 -2.130990 -0.314444 -0.391316 14 6 0 0.140953 2.140746 0.707478 15 1 0 0.339872 3.123577 0.303165 16 1 0 -0.747322 2.115662 1.324758 17 6 0 -0.468626 -0.536736 1.759924 18 1 0 -1.111464 0.233223 2.162260 19 1 0 -0.704149 -1.521700 2.136116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347475 0.000000 3 C 2.467135 1.471919 0.000000 4 C 2.870138 2.523465 1.485404 0.000000 5 C 2.435881 2.832242 2.525399 1.471385 0.000000 6 C 1.457296 2.439621 2.875147 2.467401 1.347137 7 H 1.089560 2.133698 3.468594 3.958306 3.392485 8 H 2.130201 1.090092 2.187690 3.496482 3.922254 9 H 3.440404 3.922666 3.497326 2.186162 1.090546 10 H 2.183911 3.394932 3.962145 3.468660 2.134306 11 O 4.463535 3.722932 3.420899 4.034746 4.759311 12 O 5.109872 4.423009 3.306214 3.078832 4.103157 13 S 4.755616 3.881981 3.038297 3.432757 4.470312 14 C 4.214496 3.778165 2.484645 1.345173 2.439818 15 H 4.872927 4.661074 3.485316 2.138512 2.698791 16 H 4.920619 4.223118 2.775756 2.147191 3.453842 17 C 3.677690 2.444258 1.348051 2.487889 3.782831 18 H 4.602620 3.453971 2.146493 2.778002 4.225102 19 H 4.042180 2.699438 2.137662 3.485873 4.662813 6 7 8 9 10 6 C 0.000000 7 H 2.183623 0.000000 8 H 3.442478 2.491701 0.000000 9 H 2.130645 4.305578 5.012602 0.000000 10 H 1.088456 2.458600 4.305921 2.494517 0.000000 11 O 4.943652 5.089120 3.828198 5.495244 5.785976 12 O 4.971013 6.072561 4.976442 4.462443 5.871556 13 S 5.014495 5.595422 4.163906 5.100233 5.961229 14 C 3.673753 5.301895 4.656828 2.634707 4.571565 15 H 4.041109 5.932472 5.611745 2.432125 4.761274 16 H 4.603613 6.004734 4.928405 3.716652 5.562782 17 C 4.222657 4.575506 2.641156 4.659603 5.308910 18 H 4.924559 5.561957 3.719505 4.928646 6.007713 19 H 4.877839 4.761991 2.435774 5.612446 5.936146 11 12 13 14 15 11 O 0.000000 12 O 2.622602 0.000000 13 S 1.410408 1.413890 0.000000 14 C 4.496610 2.702163 3.520942 0.000000 15 H 5.261021 3.225809 4.290391 1.081201 0.000000 16 H 4.479348 2.467391 3.280985 1.081988 1.800427 17 C 3.358936 3.203829 2.727765 2.940772 4.021655 18 H 3.804566 2.960132 2.803591 2.706212 3.730518 19 H 3.499768 3.951943 3.143445 4.021034 5.101792 16 17 18 19 16 H 0.000000 17 C 2.702269 0.000000 18 H 2.092269 1.080718 0.000000 19 H 3.727005 1.080344 1.801760 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5268973 0.7408261 0.6410286 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2846392037 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= 0.000516 0.000267 0.000276 Rot= 1.000000 -0.000017 -0.000036 0.000091 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113438271902E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=7.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.97D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.85D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.64D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=8.12D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086012 -0.000097039 -0.000200495 2 6 -0.000027905 0.000064006 -0.000073161 3 6 0.000310824 0.000222071 0.000184734 4 6 0.000525117 0.000201172 0.000257536 5 6 0.000576920 0.000054693 0.000294880 6 6 0.000228277 -0.000080529 0.000041797 7 1 -0.000037294 -0.000010641 -0.000035027 8 1 -0.000020202 0.000010111 -0.000017045 9 1 0.000071330 -0.000001958 0.000045693 10 1 0.000017506 -0.000016670 0.000001979 11 8 -0.000214157 -0.000233628 -0.000362491 12 8 -0.001548442 -0.000334509 -0.000225792 13 16 -0.001173037 -0.000657988 -0.000831150 14 6 0.000710743 0.000332259 0.000347105 15 1 0.000081989 0.000021938 0.000052931 16 1 0.000055241 0.000035070 0.000019340 17 6 0.000450243 0.000408365 0.000420918 18 1 0.000047063 0.000042833 0.000034431 19 1 0.000031798 0.000040444 0.000043820 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548442 RMS 0.000368105 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 = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006209359 at pt 95 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 4.51697 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.540073 -1.190044 -0.253288 2 6 0 1.477324 -1.388624 0.550849 3 6 0 0.594206 -0.286063 0.964819 4 6 0 0.910079 1.068133 0.441799 5 6 0 2.086108 1.196502 -0.433339 6 6 0 2.853209 0.139165 -0.762343 7 1 0 3.195060 -2.007429 -0.553255 8 1 0 1.228152 -2.379654 0.930450 9 1 0 2.302952 2.196952 -0.809305 10 1 0 3.720033 0.235035 -1.413648 11 8 0 -1.819265 -1.442724 -1.185810 12 8 0 -2.044155 1.085610 -0.522807 13 16 0 -2.138415 -0.318839 -0.396343 14 6 0 0.153072 2.146209 0.713172 15 1 0 0.356476 3.129648 0.312733 16 1 0 -0.737227 2.121886 1.327527 17 6 0 -0.461109 -0.529808 1.766859 18 1 0 -1.102709 0.241843 2.167794 19 1 0 -0.698336 -1.513801 2.144330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347408 0.000000 3 C 2.467258 1.472042 0.000000 4 C 2.870433 2.523749 1.485656 0.000000 5 C 2.436002 2.832335 2.525592 1.471526 0.000000 6 C 1.457390 2.439605 2.875239 2.467527 1.347089 7 H 1.089544 2.133678 3.468730 3.958579 3.392541 8 H 2.130152 1.090103 2.187736 3.496739 3.922359 9 H 3.440511 3.922758 3.497527 2.186227 1.090537 10 H 2.183939 3.394887 3.962252 3.468800 2.134277 11 O 4.465118 3.726447 3.433353 4.050041 4.773224 12 O 5.125074 4.435693 3.324976 3.107775 4.132720 13 S 4.761063 3.887824 3.053041 3.452462 4.488232 14 C 4.214546 3.778231 2.484728 1.344973 2.439889 15 H 4.873214 4.661306 3.485515 2.138452 2.699130 16 H 4.920219 4.222694 2.775337 2.146749 3.453724 17 C 3.677499 2.444129 1.347728 2.487842 3.782768 18 H 4.602369 3.453911 2.146010 2.777253 4.224432 19 H 4.042362 2.699694 2.137581 3.485971 4.662966 6 7 8 9 10 6 C 0.000000 7 H 2.183677 0.000000 8 H 3.442500 2.491718 0.000000 9 H 2.130605 4.305605 5.012710 0.000000 10 H 1.088473 2.458560 4.305910 2.494487 0.000000 11 O 4.951132 5.085516 3.826636 5.511957 5.792289 12 O 4.993727 6.084175 4.982770 4.496054 5.894314 13 S 5.025936 5.596599 4.164266 5.121082 5.971859 14 C 3.673705 5.301909 4.656870 2.634862 4.571560 15 H 4.041343 5.932711 5.611933 2.432625 4.761586 16 H 4.603257 6.004288 4.927905 3.716770 5.562501 17 C 4.222451 4.575354 2.641043 4.659601 5.308725 18 H 4.923975 5.561848 3.719702 4.927890 6.007131 19 H 4.877962 4.762265 2.436096 5.612609 5.936297 11 12 13 14 15 11 O 0.000000 12 O 2.623474 0.000000 13 S 1.410046 1.413278 0.000000 14 C 4.514054 2.735018 3.543783 0.000000 15 H 5.280725 3.261786 4.315012 1.081146 0.000000 16 H 4.493786 2.491117 3.300333 1.081969 1.800438 17 C 3.375834 3.218412 2.745416 2.940841 4.021759 18 H 3.820717 2.972809 2.821675 2.705461 3.729596 19 H 3.514451 3.960023 3.155437 4.021042 5.101861 16 17 18 19 16 H 0.000000 17 C 2.701988 0.000000 18 H 2.091455 1.080669 0.000000 19 H 3.726513 1.080279 1.801764 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5220975 0.7364610 0.6376227 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9119308540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= 0.000520 0.000271 0.000262 Rot= 1.000000 -0.000016 -0.000031 0.000093 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115206788061E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=7.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.81D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.56D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=8.03D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000073468 -0.000084437 -0.000176723 2 6 -0.000038597 0.000060460 -0.000082074 3 6 0.000277184 0.000205085 0.000151232 4 6 0.000483463 0.000185092 0.000224219 5 6 0.000544126 0.000048877 0.000276168 6 6 0.000229166 -0.000072379 0.000060417 7 1 -0.000034043 -0.000008456 -0.000030710 8 1 -0.000020716 0.000010495 -0.000018398 9 1 0.000066991 -0.000003392 0.000043276 10 1 0.000018959 -0.000015274 0.000005372 11 8 -0.000195287 -0.000194944 -0.000343072 12 8 -0.001418955 -0.000323770 -0.000177120 13 16 -0.001073622 -0.000615860 -0.000701255 14 6 0.000645817 0.000302966 0.000289264 15 1 0.000074010 0.000019443 0.000044429 16 1 0.000050882 0.000032877 0.000016121 17 6 0.000394508 0.000376589 0.000352306 18 1 0.000043248 0.000039580 0.000030761 19 1 0.000026334 0.000037048 0.000035786 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418955 RMS 0.000334104 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 = 0.000000034 at pt 37 Maximum DWI gradient std dev = 0.006622621 at pt 95 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 4.78268 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.538717 -1.191759 -0.256422 2 6 0 1.476601 -1.387628 0.549116 3 6 0 0.599026 -0.282201 0.967582 4 6 0 0.918866 1.071808 0.445870 5 6 0 2.096175 1.197658 -0.428126 6 6 0 2.857888 0.137747 -0.761174 7 1 0 3.189000 -2.011378 -0.560449 8 1 0 1.223412 -2.378581 0.926280 9 1 0 2.318062 2.198422 -0.800266 10 1 0 3.725006 0.231664 -1.412400 11 8 0 -1.821975 -1.445367 -1.190655 12 8 0 -2.063871 1.081496 -0.525071 13 16 0 -2.145891 -0.323384 -0.401000 14 6 0 0.165175 2.151703 0.718381 15 1 0 0.373000 3.135623 0.321548 16 1 0 -0.727024 2.128330 1.329983 17 6 0 -0.453883 -0.522789 1.773249 18 1 0 -1.093885 0.250622 2.173241 19 1 0 -0.693042 -1.505864 2.151716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347349 0.000000 3 C 2.467364 1.472149 0.000000 4 C 2.870692 2.523996 1.485874 0.000000 5 C 2.436112 2.832416 2.525755 1.471654 0.000000 6 C 1.457474 2.439587 2.875310 2.467637 1.347049 7 H 1.089530 2.133661 3.468847 3.958817 3.392594 8 H 2.130108 1.090112 2.187779 3.496960 3.922451 9 H 3.440608 3.922837 3.497694 2.186290 1.090528 10 H 2.183964 3.394846 3.962338 3.468924 2.134252 11 O 4.466850 3.729710 3.445604 4.065292 4.787373 12 O 5.140397 4.448077 3.343456 3.136804 4.162796 13 S 4.766606 3.893300 3.067455 3.472245 4.506599 14 C 4.214579 3.778274 2.484796 1.344799 2.439967 15 H 4.873461 4.661494 3.485680 2.138401 2.699454 16 H 4.919832 4.222284 2.774960 2.146357 3.453629 17 C 3.677328 2.444016 1.347442 2.487793 3.782696 18 H 4.602121 3.453844 2.145567 2.776566 4.223798 19 H 4.042531 2.699936 2.137514 3.486051 4.663084 6 7 8 9 10 6 C 0.000000 7 H 2.183727 0.000000 8 H 3.442516 2.491734 0.000000 9 H 2.130569 4.305632 5.012802 0.000000 10 H 1.088490 2.458528 4.305900 2.494462 0.000000 11 O 4.959014 5.082066 3.824484 5.528970 5.799190 12 O 5.016983 6.095882 4.988465 4.530407 5.917826 13 S 5.037874 5.597840 4.163857 5.142547 5.983180 14 C 3.673663 5.301902 4.656883 2.635032 4.571561 15 H 4.041561 5.932908 5.612072 2.433121 4.761880 16 H 4.602929 6.003846 4.927416 3.716910 5.562246 17 C 4.222254 4.575220 2.640954 4.659576 5.308547 18 H 4.923417 5.561727 3.719877 4.927174 6.006570 19 H 4.878062 4.762524 2.436416 5.612725 5.936419 11 12 13 14 15 11 O 0.000000 12 O 2.624225 0.000000 13 S 1.409725 1.412731 0.000000 14 C 4.531236 2.767699 3.566524 0.000000 15 H 5.300014 3.297657 4.339541 1.081095 0.000000 16 H 4.508198 2.514805 3.319697 1.081953 1.800454 17 C 3.392278 3.232347 2.762247 2.940899 4.021834 18 H 3.836964 2.985316 2.839527 2.704803 3.728773 19 H 3.528398 3.967215 3.166289 4.021042 5.101898 16 17 18 19 16 H 0.000000 17 C 2.701763 0.000000 18 H 2.090804 1.080629 0.000000 19 H 3.726093 1.080218 1.801772 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5177158 0.7321181 0.6341698 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.5458892460 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= 0.000524 0.000275 0.000247 Rot= 1.000000 -0.000014 -0.000026 0.000094 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116814718626E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.24D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.48D-08 Max=6.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.09D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061405 -0.000072808 -0.000155069 2 6 -0.000047143 0.000056994 -0.000089288 3 6 0.000246367 0.000188845 0.000121389 4 6 0.000444249 0.000169992 0.000193963 5 6 0.000511967 0.000043597 0.000258311 6 6 0.000228682 -0.000065446 0.000076013 7 1 -0.000030845 -0.000006502 -0.000026813 8 1 -0.000020913 0.000011000 -0.000019552 9 1 0.000062693 -0.000004701 0.000040931 10 1 0.000020021 -0.000014076 0.000008290 11 8 -0.000178720 -0.000161774 -0.000322350 12 8 -0.001299930 -0.000312392 -0.000133921 13 16 -0.000982555 -0.000573854 -0.000590967 14 6 0.000586612 0.000276126 0.000239150 15 1 0.000066907 0.000017144 0.000037360 16 1 0.000046729 0.000030669 0.000012932 17 6 0.000345790 0.000346799 0.000293337 18 1 0.000039759 0.000036374 0.000027271 19 1 0.000021739 0.000034012 0.000029014 ------------------------------------------------------------------- Cartesian Forces: Max 0.001299930 RMS 0.000303602 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 = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.007142068 at pt 95 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 5.04839 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.537469 -1.193425 -0.259421 2 6 0 1.475653 -1.386601 0.547075 3 6 0 0.603728 -0.278280 0.970004 4 6 0 0.927732 1.075501 0.449730 5 6 0 2.106570 1.198809 -0.422762 6 6 0 2.862997 0.136354 -0.759591 7 1 0 3.183053 -2.015270 -0.567379 8 1 0 1.218152 -2.377490 0.921505 9 1 0 2.333662 2.199850 -0.790968 10 1 0 3.730683 0.228323 -1.410365 11 8 0 -1.824701 -1.447798 -1.195651 12 8 0 -2.083712 1.077210 -0.526913 13 16 0 -2.153411 -0.328059 -0.405301 14 6 0 0.177239 2.157214 0.723094 15 1 0 0.389447 3.141509 0.329648 16 1 0 -0.716783 2.134955 1.332049 17 6 0 -0.446942 -0.515696 1.779101 18 1 0 -1.085020 0.259532 2.178562 19 1 0 -0.688244 -1.497902 2.158304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347296 0.000000 3 C 2.467454 1.472243 0.000000 4 C 2.870918 2.524210 1.486063 0.000000 5 C 2.436213 2.832488 2.525890 1.471770 0.000000 6 C 1.457549 2.439568 2.875363 2.467732 1.347013 7 H 1.089517 2.133647 3.468948 3.959021 3.392644 8 H 2.130070 1.090122 2.187819 3.497150 3.922532 9 H 3.440697 3.922903 3.497831 2.186351 1.090518 10 H 2.183987 3.394807 3.962405 3.469034 2.134232 11 O 4.468753 3.732716 3.457615 4.080466 4.801747 12 O 5.155836 4.460145 3.361614 3.165855 4.193340 13 S 4.772263 3.898414 3.081519 3.492063 4.525381 14 C 4.214594 3.778292 2.484852 1.344646 2.440051 15 H 4.873669 4.661641 3.485817 2.138354 2.699762 16 H 4.919456 4.221885 2.774622 2.146010 3.453557 17 C 3.677173 2.443918 1.347187 2.487743 3.782612 18 H 4.601877 3.453773 2.145163 2.775938 4.223194 19 H 4.042688 2.700166 2.137458 3.486116 4.663169 6 7 8 9 10 6 C 0.000000 7 H 2.183774 0.000000 8 H 3.442530 2.491750 0.000000 9 H 2.130538 4.305659 5.012880 0.000000 10 H 1.088506 2.458503 4.305891 2.494441 0.000000 11 O 4.967312 5.078814 3.821731 5.546268 5.806701 12 O 5.040761 6.107691 4.993513 4.565440 5.942078 13 S 5.050302 5.599179 4.162694 5.164581 5.995188 14 C 3.673626 5.301874 4.656867 2.635216 4.571568 15 H 4.041762 5.933065 5.612164 2.433613 4.762158 16 H 4.602628 6.003409 4.926934 3.717072 5.562017 17 C 4.222064 4.575102 2.640887 4.659528 5.308372 18 H 4.922880 5.561597 3.720037 4.926492 6.006027 19 H 4.878137 4.762768 2.436738 5.612797 5.936512 11 12 13 14 15 11 O 0.000000 12 O 2.624873 0.000000 13 S 1.409439 1.412242 0.000000 14 C 4.548127 2.800148 3.589121 0.000000 15 H 5.318902 3.333399 4.363964 1.081049 0.000000 16 H 4.522485 2.538319 3.338971 1.081941 1.800473 17 C 3.408252 3.245622 2.778283 2.940952 4.021891 18 H 3.853235 2.997596 2.857109 2.704233 3.728045 19 H 3.541618 3.973528 3.176054 4.021040 5.101915 16 17 18 19 16 H 0.000000 17 C 2.701596 0.000000 18 H 2.090309 1.080597 0.000000 19 H 3.725743 1.080162 1.801781 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5137575 0.7278012 0.6306748 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.1869127209 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= 0.000528 0.000279 0.000233 Rot= 1.000000 -0.000013 -0.000021 0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118278238558E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.20D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.75D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.42D-08 Max=6.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.89D-09 Max=8.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050187 -0.000062174 -0.000135682 2 6 -0.000053448 0.000053692 -0.000094729 3 6 0.000218545 0.000173445 0.000095274 4 6 0.000407634 0.000155817 0.000166817 5 6 0.000480853 0.000038848 0.000241707 6 6 0.000226726 -0.000059567 0.000088691 7 1 -0.000027794 -0.000004757 -0.000023360 8 1 -0.000020783 0.000011620 -0.000020476 9 1 0.000058498 -0.000005900 0.000038751 10 1 0.000020683 -0.000013055 0.000010763 11 8 -0.000164226 -0.000133250 -0.000300984 12 8 -0.001190082 -0.000300482 -0.000095739 13 16 -0.000899464 -0.000532415 -0.000497598 14 6 0.000532133 0.000251325 0.000195333 15 1 0.000060484 0.000015016 0.000031404 16 1 0.000042758 0.000028452 0.000009778 17 6 0.000303216 0.000318866 0.000242778 18 1 0.000036567 0.000033236 0.000023970 19 1 0.000017886 0.000031283 0.000023302 ------------------------------------------------------------------- Cartesian Forces: Max 0.001190082 RMS 0.000276169 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 = 0.000000027 at pt 43 Maximum DWI gradient std dev = 0.007785217 at pt 143 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 5.31411 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.536344 -1.195036 -0.262282 2 6 0 1.474492 -1.385543 0.544725 3 6 0 0.608306 -0.274313 0.972079 4 6 0 0.936659 1.079200 0.453367 5 6 0 2.117282 1.199951 -0.417245 6 6 0 2.868535 0.134989 -0.757592 7 1 0 3.177250 -2.019093 -0.574035 8 1 0 1.212395 -2.376376 0.916129 9 1 0 2.349734 2.201232 -0.781403 10 1 0 3.737065 0.225016 -1.407537 11 8 0 -1.827450 -1.450020 -1.200771 12 8 0 -2.103646 1.072762 -0.528311 13 16 0 -2.160972 -0.332845 -0.409266 14 6 0 0.189232 2.162728 0.727293 15 1 0 0.405802 3.147301 0.337054 16 1 0 -0.706581 2.141715 1.333636 17 6 0 -0.440278 -0.508547 1.784425 18 1 0 -1.076139 0.268548 2.183722 19 1 0 -0.683916 -1.489927 2.164127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347250 0.000000 3 C 2.467531 1.472325 0.000000 4 C 2.871114 2.524395 1.486229 0.000000 5 C 2.436307 2.832551 2.526002 1.471876 0.000000 6 C 1.457618 2.439550 2.875400 2.467814 1.346983 7 H 1.089505 2.133634 3.469034 3.959195 3.392692 8 H 2.130036 1.090131 2.187857 3.497311 3.922603 9 H 3.440777 3.922960 3.497941 2.186411 1.090508 10 H 2.184008 3.394770 3.962453 3.469131 2.134215 11 O 4.470848 3.735470 3.469362 4.095537 4.816344 12 O 5.171381 4.471883 3.379417 3.194868 4.224304 13 S 4.778049 3.903187 3.095228 3.511883 4.544556 14 C 4.214590 3.778286 2.484897 1.344513 2.440140 15 H 4.873839 4.661749 3.485930 2.138313 2.700056 16 H 4.919088 4.221494 2.774319 2.145705 3.453506 17 C 3.677030 2.443833 1.346959 2.487692 3.782516 18 H 4.601635 3.453700 2.144792 2.775363 4.222615 19 H 4.042832 2.700386 2.137412 3.486169 4.663221 6 7 8 9 10 6 C 0.000000 7 H 2.183819 0.000000 8 H 3.442541 2.491765 0.000000 9 H 2.130512 4.305685 5.012947 0.000000 10 H 1.088521 2.458484 4.305882 2.494426 0.000000 11 O 4.976036 5.075792 3.818384 5.563845 5.814837 12 O 5.065034 6.119601 4.997908 4.601096 5.967044 13 S 5.063215 5.600642 4.160804 5.187148 6.007878 14 C 3.673592 5.301823 4.656821 2.635415 4.571580 15 H 4.041946 5.933181 5.612212 2.434104 4.762421 16 H 4.602352 6.002972 4.926452 3.717256 5.561812 17 C 4.221875 4.574996 2.640842 4.659457 5.308194 18 H 4.922359 5.561461 3.720189 4.925834 6.005495 19 H 4.878186 4.762998 2.437065 5.612827 5.936572 11 12 13 14 15 11 O 0.000000 12 O 2.625437 0.000000 13 S 1.409183 1.411804 0.000000 14 C 4.564689 2.832288 3.611525 0.000000 15 H 5.337386 3.368961 4.388251 1.081007 0.000000 16 H 4.536533 2.561503 3.358037 1.081931 1.800493 17 C 3.423742 3.258232 2.793552 2.941006 4.021935 18 H 3.869462 3.009593 2.874391 2.703750 3.727406 19 H 3.554125 3.978973 3.184789 4.021040 5.101918 16 17 18 19 16 H 0.000000 17 C 2.701485 0.000000 18 H 2.089970 1.080572 0.000000 19 H 3.725460 1.080111 1.801793 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5102264 0.7235131 0.6271428 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8353428014 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= 0.000531 0.000282 0.000217 Rot= 1.000000 -0.000011 -0.000015 0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119611461866E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.35D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.78D-09 Max=8.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039998 -0.000052490 -0.000118544 2 6 -0.000057596 0.000050585 -0.000098494 3 6 0.000193693 0.000158894 0.000072735 4 6 0.000373596 0.000142488 0.000142628 5 6 0.000451016 0.000034598 0.000226538 6 6 0.000223377 -0.000054570 0.000098739 7 1 -0.000024940 -0.000003194 -0.000020338 8 1 -0.000020343 0.000012330 -0.000021161 9 1 0.000054445 -0.000007016 0.000036783 10 1 0.000020959 -0.000012188 0.000012835 11 8 -0.000151577 -0.000108571 -0.000279529 12 8 -0.001088286 -0.000288132 -0.000062118 13 16 -0.000823857 -0.000491936 -0.000418599 14 6 0.000481610 0.000228260 0.000156640 15 1 0.000054604 0.000013043 0.000026317 16 1 0.000038952 0.000026243 0.000006648 17 6 0.000266030 0.000292650 0.000199528 18 1 0.000033644 0.000030188 0.000020894 19 1 0.000014671 0.000028816 0.000018500 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088286 RMS 0.000251413 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 = 0.000000026 at pt 45 Maximum DWI gradient std dev = 0.008567748 at pt 143 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 5.57982 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.535354 -1.196591 -0.265003 2 6 0 1.473135 -1.384454 0.542071 3 6 0 0.612755 -0.270313 0.973805 4 6 0 0.945625 1.082897 0.456773 5 6 0 2.128304 1.201083 -0.411563 6 6 0 2.874502 0.133650 -0.755173 7 1 0 3.171613 -2.022836 -0.580422 8 1 0 1.206171 -2.375234 0.910159 9 1 0 2.366263 2.202567 -0.771550 10 1 0 3.744147 0.221745 -1.403914 11 8 0 -1.830234 -1.452038 -1.205992 12 8 0 -2.123634 1.068167 -0.529239 13 16 0 -2.168575 -0.337724 -0.412910 14 6 0 0.201116 2.168223 0.730949 15 1 0 0.422036 3.152994 0.343766 16 1 0 -0.696505 2.148563 1.334642 17 6 0 -0.433879 -0.501362 1.789232 18 1 0 -1.067265 0.277641 2.188693 19 1 0 -0.680028 -1.481952 2.169217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347209 0.000000 3 C 2.467594 1.472398 0.000000 4 C 2.871283 2.524552 1.486373 0.000000 5 C 2.436393 2.832607 2.526091 1.471972 0.000000 6 C 1.457680 2.439531 2.875422 2.467883 1.346956 7 H 1.089493 2.133624 3.469108 3.959340 3.392737 8 H 2.130007 1.090139 2.187895 3.497444 3.922667 9 H 3.440852 3.923009 3.498027 2.186470 1.090498 10 H 2.184028 3.394736 3.962484 3.469217 2.134201 11 O 4.473150 3.737986 3.480831 4.110484 4.831168 12 O 5.187015 4.483281 3.396837 3.223785 4.255642 13 S 4.783981 3.907644 3.108589 3.531679 4.564109 14 C 4.214565 3.778256 2.484931 1.344395 2.440235 15 H 4.873972 4.661820 3.486023 2.138274 2.700338 16 H 4.918723 4.221103 2.774046 2.145435 3.453476 17 C 3.676897 2.443760 1.346755 2.487641 3.782406 18 H 4.601397 3.453629 2.144452 2.774836 4.222053 19 H 4.042962 2.700596 2.137374 3.486211 4.663242 6 7 8 9 10 6 C 0.000000 7 H 2.183861 0.000000 8 H 3.442551 2.491782 0.000000 9 H 2.130491 4.305712 5.013005 0.000000 10 H 1.088535 2.458471 4.305874 2.494415 0.000000 11 O 4.985196 5.073028 3.814465 5.581708 5.823611 12 O 5.089767 6.131604 5.001648 4.637322 5.992691 13 S 5.076609 5.602256 4.158230 5.210226 6.021244 14 C 3.673559 5.301747 4.656742 2.635630 4.571595 15 H 4.042114 5.933255 5.612216 2.434596 4.762670 16 H 4.602097 6.002531 4.925962 3.717461 5.561629 17 C 4.221685 4.574901 2.640820 4.659360 5.308010 18 H 4.921850 5.561320 3.720337 4.925190 6.004968 19 H 4.878208 4.763214 2.437402 5.612814 5.936596 11 12 13 14 15 11 O 0.000000 12 O 2.625931 0.000000 13 S 1.408954 1.411411 0.000000 14 C 4.580874 2.864029 3.633678 0.000000 15 H 5.355445 3.404274 4.412361 1.080967 0.000000 16 H 4.550219 2.584184 3.376766 1.081923 1.800514 17 C 3.438744 3.270169 2.808092 2.941065 4.021974 18 H 3.885588 3.021259 2.891348 2.703351 3.726852 19 H 3.565937 3.983564 3.192556 4.021046 5.101915 16 17 18 19 16 H 0.000000 17 C 2.701430 0.000000 18 H 2.089788 1.080552 0.000000 19 H 3.725242 1.080063 1.801805 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5071258 0.7192551 0.6235788 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4914736102 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= 0.000533 0.000283 0.000201 Rot= 1.000000 -0.000009 -0.000010 0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120826689061E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.23D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.10D-05 Max=7.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.30D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.69D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030857 -0.000043679 -0.000103492 2 6 -0.000059794 0.000047654 -0.000100795 3 6 0.000171652 0.000145179 0.000053483 4 6 0.000342028 0.000129941 0.000121105 5 6 0.000422550 0.000030803 0.000212844 6 6 0.000218798 -0.000050296 0.000106520 7 1 -0.000022304 -0.000001783 -0.000017714 8 1 -0.000019628 0.000013105 -0.000021638 9 1 0.000050540 -0.000008086 0.000035046 10 1 0.000020888 -0.000011454 0.000014572 11 8 -0.000140578 -0.000087051 -0.000258393 12 8 -0.000993640 -0.000275397 -0.000032595 13 16 -0.000755144 -0.000452749 -0.000351708 14 6 0.000434447 0.000206700 0.000122122 15 1 0.000049164 0.000011212 0.000021918 16 1 0.000035322 0.000024056 0.000003549 17 6 0.000233588 0.000268019 0.000162646 18 1 0.000030964 0.000027253 0.000018060 19 1 0.000012003 0.000026572 0.000014470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993640 RMS 0.000228994 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 = 0.000000023 at pt 47 Maximum DWI gradient std dev = 0.009516130 at pt 143 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 5.84553 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.534512 -1.198087 -0.267590 2 6 0 1.471602 -1.383334 0.539119 3 6 0 0.617079 -0.266292 0.975185 4 6 0 0.954615 1.086583 0.459940 5 6 0 2.139632 1.202204 -0.405700 6 6 0 2.880895 0.132342 -0.752332 7 1 0 3.166160 -2.026492 -0.586552 8 1 0 1.199516 -2.374060 0.903607 9 1 0 2.383245 2.203859 -0.761375 10 1 0 3.751927 0.218513 -1.399492 11 8 0 -1.833063 -1.453851 -1.211296 12 8 0 -2.143639 1.063438 -0.529676 13 16 0 -2.176224 -0.342675 -0.416251 14 6 0 0.212845 2.173677 0.734021 15 1 0 0.438107 3.158572 0.349769 16 1 0 -0.686651 2.155448 1.334953 17 6 0 -0.427731 -0.494158 1.793539 18 1 0 -1.058413 0.286782 2.193452 19 1 0 -0.676546 -1.473992 2.173611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347172 0.000000 3 C 2.467646 1.472462 0.000000 4 C 2.871426 2.524685 1.486498 0.000000 5 C 2.436473 2.832658 2.526161 1.472061 0.000000 6 C 1.457737 2.439514 2.875428 2.467942 1.346934 7 H 1.089482 2.133616 3.469170 3.959459 3.392779 8 H 2.129982 1.090147 2.187931 3.497551 3.922724 9 H 3.440921 3.923051 3.498089 2.186527 1.090488 10 H 2.184046 3.394703 3.962499 3.469292 2.134190 11 O 4.475679 3.740285 3.492018 4.125286 4.846227 12 O 5.202718 4.494327 3.413847 3.252546 4.287310 13 S 4.790079 3.911819 3.121613 3.551428 4.584034 14 C 4.214517 3.778198 2.484958 1.344291 2.440334 15 H 4.874066 4.661853 3.486097 2.138237 2.700610 16 H 4.918356 4.220709 2.773800 2.145198 3.453465 17 C 3.676771 2.443699 1.346571 2.487591 3.782281 18 H 4.601160 3.453561 2.144141 2.774352 4.221502 19 H 4.043077 2.700800 2.137342 3.486244 4.663231 6 7 8 9 10 6 C 0.000000 7 H 2.183901 0.000000 8 H 3.442560 2.491800 0.000000 9 H 2.130474 4.305739 5.013054 0.000000 10 H 1.088548 2.458463 4.305868 2.494410 0.000000 11 O 4.994803 5.070547 3.810004 5.599868 5.833038 12 O 5.114925 6.143685 5.004735 4.674069 6.018985 13 S 5.090486 5.604044 4.155017 5.233803 6.035285 14 C 3.673525 5.301642 4.656629 2.635860 4.571613 15 H 4.042266 5.933284 5.612174 2.435094 4.762905 16 H 4.601859 6.002079 4.925457 3.717687 5.561464 17 C 4.221489 4.574815 2.640822 4.659235 5.307814 18 H 4.921346 5.561176 3.720487 4.924551 6.004438 19 H 4.878201 4.763418 2.437753 5.612758 5.936583 11 12 13 14 15 11 O 0.000000 12 O 2.626368 0.000000 13 S 1.408747 1.411057 0.000000 14 C 4.596625 2.895268 3.655517 0.000000 15 H 5.373043 3.439247 4.436243 1.080930 0.000000 16 H 4.563407 2.606173 3.395020 1.081917 1.800535 17 C 3.453259 3.281428 2.821940 2.941133 4.022013 18 H 3.901563 3.032545 2.907966 2.703037 3.726381 19 H 3.577084 3.987314 3.199421 4.021061 5.101912 16 17 18 19 16 H 0.000000 17 C 2.701435 0.000000 18 H 2.089770 1.080536 0.000000 19 H 3.725089 1.080018 1.801817 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5044601 0.7150281 0.6199875 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1555719981 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= 0.000534 0.000284 0.000184 Rot= 1.000000 -0.000008 -0.000005 0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121934703305E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.07D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.06D-05 Max=7.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.24D-08 Max=6.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.60D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022695 -0.000035640 -0.000090298 2 6 -0.000060316 0.000044858 -0.000101908 3 6 0.000152164 0.000132234 0.000037142 4 6 0.000312756 0.000118142 0.000101929 5 6 0.000395456 0.000027425 0.000200562 6 6 0.000213242 -0.000046629 0.000112443 7 1 -0.000019884 -0.000000502 -0.000015441 8 1 -0.000018681 0.000013930 -0.000021939 9 1 0.000046782 -0.000009131 0.000033550 10 1 0.000020520 -0.000010834 0.000016043 11 8 -0.000131053 -0.000068146 -0.000237905 12 8 -0.000905449 -0.000262325 -0.000006721 13 16 -0.000692724 -0.000415094 -0.000294926 14 6 0.000390232 0.000186459 0.000091029 15 1 0.000044089 0.000009513 0.000018065 16 1 0.000031891 0.000021905 0.000000485 17 6 0.000205352 0.000244873 0.000131311 18 1 0.000028512 0.000024444 0.000015477 19 1 0.000009805 0.000024517 0.000011103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905449 RMS 0.000208628 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 = 0.000000019 at pt 47 Maximum DWI gradient std dev = 0.010655637 at pt 143 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 6.11124 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.533829 -1.199521 -0.270045 2 6 0 1.469912 -1.382185 0.535870 3 6 0 0.621280 -0.262261 0.976222 4 6 0 0.963611 1.090245 0.462861 5 6 0 2.151265 1.203314 -0.399634 6 6 0 2.887718 0.131065 -0.749060 7 1 0 3.160911 -2.030051 -0.592438 8 1 0 1.192464 -2.372851 0.896478 9 1 0 2.400679 2.205108 -0.750837 10 1 0 3.760406 0.215325 -1.394259 11 8 0 -1.835952 -1.455457 -1.216666 12 8 0 -2.163616 1.058591 -0.529593 13 16 0 -2.183924 -0.347682 -0.419302 14 6 0 0.224366 2.179066 0.736460 15 1 0 0.453963 3.164020 0.355030 16 1 0 -0.677120 2.162317 1.334440 17 6 0 -0.421816 -0.486957 1.797361 18 1 0 -1.049594 0.295942 2.197984 19 1 0 -0.673434 -1.466063 2.177344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347139 0.000000 3 C 2.467687 1.472520 0.000000 4 C 2.871544 2.524794 1.486608 0.000000 5 C 2.436548 2.832705 2.526212 1.472144 0.000000 6 C 1.457791 2.439497 2.875421 2.467989 1.346914 7 H 1.089472 2.133609 3.469222 3.959550 3.392817 8 H 2.129962 1.090154 2.187967 3.497633 3.922775 9 H 3.440987 3.923087 3.498129 2.186584 1.090478 10 H 2.184065 3.394672 3.962497 3.469358 2.134182 11 O 4.478457 3.742391 3.502922 4.139923 4.861533 12 O 5.218469 4.505011 3.430419 3.281084 4.319263 13 S 4.796363 3.915746 3.134318 3.571109 4.604328 14 C 4.214442 3.778112 2.484976 1.344198 2.440439 15 H 4.874120 4.661849 3.486155 2.138202 2.700874 16 H 4.917979 4.220302 2.773579 2.144990 3.453471 17 C 3.676649 2.443650 1.346405 2.487542 3.782136 18 H 4.600923 3.453497 2.143854 2.773907 4.220953 19 H 4.043178 2.701000 2.137315 3.486270 4.663187 6 7 8 9 10 6 C 0.000000 7 H 2.183939 0.000000 8 H 3.442569 2.491820 0.000000 9 H 2.130461 4.305766 5.013097 0.000000 10 H 1.088561 2.458460 4.305863 2.494411 0.000000 11 O 5.004874 5.068378 3.805035 5.618343 5.843139 12 O 5.140471 6.155830 5.007169 4.711288 6.045889 13 S 5.104850 5.606033 4.151214 5.257874 6.050006 14 C 3.673489 5.301503 4.656476 2.636108 4.571632 15 H 4.042399 5.933265 5.612084 2.435602 4.763127 16 H 4.601633 6.001607 4.924926 3.717937 5.561313 17 C 4.221283 4.574736 2.640849 4.659078 5.307600 18 H 4.920841 5.561029 3.720644 4.923905 6.003899 19 H 4.878162 4.763609 2.438125 5.612657 5.936527 11 12 13 14 15 11 O 0.000000 12 O 2.626760 0.000000 13 S 1.408560 1.410737 0.000000 14 C 4.611872 2.925887 3.676969 0.000000 15 H 5.390130 3.473774 4.459830 1.080896 0.000000 16 H 4.575950 2.627261 3.412647 1.081914 1.800556 17 C 3.467294 3.292006 2.835139 2.941215 4.022057 18 H 3.917345 3.043412 2.924233 2.702810 3.725994 19 H 3.587598 3.990242 3.205452 4.021089 5.101913 16 17 18 19 16 H 0.000000 17 C 2.701505 0.000000 18 H 2.089928 1.080525 0.000000 19 H 3.725002 1.079976 1.801828 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5022354 0.7108319 0.6163737 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8279044493 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= 0.000535 0.000284 0.000166 Rot= 1.000000 -0.000005 0.000001 0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122945074899E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.25D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=7.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.76D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.53D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015397 -0.000028275 -0.000078718 2 6 -0.000059443 0.000042158 -0.000102106 3 6 0.000134959 0.000120003 0.000023311 4 6 0.000285606 0.000107074 0.000084756 5 6 0.000369689 0.000024437 0.000189613 6 6 0.000206990 -0.000043485 0.000116918 7 1 -0.000017659 0.000000671 -0.000013474 8 1 -0.000017548 0.000014793 -0.000022112 9 1 0.000043157 -0.000010180 0.000032277 10 1 0.000019893 -0.000010318 0.000017313 11 8 -0.000122849 -0.000051404 -0.000218287 12 8 -0.000823216 -0.000248977 0.000015920 13 16 -0.000636005 -0.000379148 -0.000246559 14 6 0.000348663 0.000167392 0.000062784 15 1 0.000039332 0.000007945 0.000014656 16 1 0.000028691 0.000019801 -0.000002550 17 6 0.000180845 0.000223117 0.000104802 18 1 0.000026278 0.000021772 0.000013151 19 1 0.000008014 0.000022625 0.000008304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823216 RMS 0.000190091 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 = 0.000000018 at pt 63 Maximum DWI gradient std dev = 0.012018898 at pt 191 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 6.37695 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.533320 -1.200890 -0.272373 2 6 0 1.468088 -1.381009 0.532327 3 6 0 0.625362 -0.258236 0.976918 4 6 0 0.972592 1.093872 0.465524 5 6 0 2.163204 1.204413 -0.393343 6 6 0 2.894975 0.129825 -0.745345 7 1 0 3.155886 -2.033504 -0.598094 8 1 0 1.185049 -2.371607 0.888772 9 1 0 2.418565 2.206320 -0.739887 10 1 0 3.769592 0.212191 -1.388191 11 8 0 -1.838917 -1.456847 -1.222091 12 8 0 -2.183519 1.053642 -0.528964 13 16 0 -2.191682 -0.352726 -0.422071 14 6 0 0.235619 2.184361 0.738202 15 1 0 0.469538 3.169314 0.359499 16 1 0 -0.668021 2.169114 1.332963 17 6 0 -0.416114 -0.479780 1.800717 18 1 0 -1.040811 0.305089 2.202279 19 1 0 -0.670650 -1.458183 2.180453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347110 0.000000 3 C 2.467718 1.472572 0.000000 4 C 2.871638 2.524880 1.486704 0.000000 5 C 2.436617 2.832748 2.526245 1.472220 0.000000 6 C 1.457841 2.439482 2.875400 2.468025 1.346898 7 H 1.089463 2.133604 3.469264 3.959614 3.392853 8 H 2.129946 1.090160 2.188003 3.497689 3.922822 9 H 3.441049 3.923119 3.498147 2.186640 1.090467 10 H 2.184082 3.394643 3.962477 3.469414 2.134177 11 O 4.481511 3.744331 3.513542 4.154371 4.877100 12 O 5.234246 4.515319 3.446522 3.309330 4.351451 13 S 4.802858 3.919459 3.146718 3.590697 4.624991 14 C 4.214335 3.777992 2.484987 1.344115 2.440548 15 H 4.874131 4.661804 3.486199 2.138168 2.701132 16 H 4.917582 4.219875 2.773379 2.144808 3.453493 17 C 3.676529 2.443613 1.346254 2.487494 3.781969 18 H 4.600684 3.453439 2.143590 2.773497 4.220397 19 H 4.043264 2.701199 2.137292 3.486289 4.663108 6 7 8 9 10 6 C 0.000000 7 H 2.183976 0.000000 8 H 3.442579 2.491843 0.000000 9 H 2.130453 4.305794 5.013134 0.000000 10 H 1.088573 2.458462 4.305861 2.494419 0.000000 11 O 5.015431 5.066554 3.799592 5.637151 5.853943 12 O 5.166369 6.168023 5.008949 4.748929 6.073372 13 S 5.119711 5.608252 4.146867 5.282433 6.065419 14 C 3.673446 5.301324 4.656279 2.636376 4.571648 15 H 4.042514 5.933193 5.611943 2.436126 4.763335 16 H 4.601413 6.001103 4.924360 3.718212 5.561172 17 C 4.221062 4.574663 2.640905 4.658884 5.307362 18 H 4.920327 5.560879 3.720814 4.923241 6.003339 19 H 4.878088 4.763790 2.438525 5.612505 5.936423 11 12 13 14 15 11 O 0.000000 12 O 2.627115 0.000000 13 S 1.408389 1.410449 0.000000 14 C 4.626537 2.955751 3.697950 0.000000 15 H 5.406641 3.507727 4.483047 1.080864 0.000000 16 H 4.587689 2.647222 3.429485 1.081914 1.800576 17 C 3.480862 3.301896 2.847731 2.941316 4.022111 18 H 3.932900 3.053818 2.940143 2.702676 3.725692 19 H 3.597521 3.992366 3.210718 4.021136 5.101925 16 17 18 19 16 H 0.000000 17 C 2.701645 0.000000 18 H 2.090280 1.080517 0.000000 19 H 3.724987 1.079936 1.801839 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5004612 0.7066667 0.6127421 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5087700805 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= 0.000534 0.000282 0.000147 Rot= 1.000000 -0.000003 0.000007 0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123866445711E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.26D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.00D-05 Max=7.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.15D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008830 -0.000021493 -0.000068497 2 6 -0.000057439 0.000039516 -0.000101669 3 6 0.000119773 0.000108442 0.000011636 4 6 0.000260393 0.000096755 0.000069278 5 6 0.000345184 0.000021826 0.000179905 6 6 0.000200312 -0.000040814 0.000120300 7 1 -0.000015611 0.000001743 -0.000011772 8 1 -0.000016267 0.000015689 -0.000022202 9 1 0.000039649 -0.000011247 0.000031218 10 1 0.000019049 -0.000009896 0.000018454 11 8 -0.000115842 -0.000036456 -0.000199677 12 8 -0.000746591 -0.000235402 0.000035716 13 16 -0.000584440 -0.000345067 -0.000205202 14 6 0.000309546 0.000149354 0.000036926 15 1 0.000034859 0.000006501 0.000011610 16 1 0.000025778 0.000017751 -0.000005553 17 6 0.000159652 0.000202687 0.000082462 18 1 0.000024249 0.000019241 0.000011071 19 1 0.000006575 0.000020871 0.000005996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746591 RMS 0.000173209 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 = 0.000000016 at pt 18 Maximum DWI gradient std dev = 0.013640093 at pt 191 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 6.64266 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.533005 -1.202191 -0.274574 2 6 0 1.466150 -1.379811 0.528486 3 6 0 0.629329 -0.254232 0.977272 4 6 0 0.981534 1.097449 0.467913 5 6 0 2.175448 1.205501 -0.386800 6 6 0 2.902677 0.128626 -0.741165 7 1 0 3.151112 -2.036840 -0.603530 8 1 0 1.177306 -2.370331 0.880481 9 1 0 2.436901 2.207498 -0.728473 10 1 0 3.779501 0.209122 -1.381254 11 8 0 -1.841977 -1.458011 -1.227561 12 8 0 -2.203298 1.048613 -0.527756 13 16 0 -2.199505 -0.357788 -0.424567 14 6 0 0.246533 2.189528 0.739173 15 1 0 0.484754 3.174430 0.363110 16 1 0 -0.659471 2.175779 1.330368 17 6 0 -0.410604 -0.472651 1.803625 18 1 0 -1.032066 0.314188 2.206334 19 1 0 -0.668150 -1.450373 2.182978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347084 0.000000 3 C 2.467737 1.472619 0.000000 4 C 2.871705 2.524944 1.486787 0.000000 5 C 2.436683 2.832789 2.526261 1.472291 0.000000 6 C 1.457888 2.439469 2.875363 2.468051 1.346883 7 H 1.089454 2.133600 3.469297 3.959650 3.392885 8 H 2.129935 1.090165 2.188041 3.497719 3.922864 9 H 3.441110 3.923148 3.498142 2.186696 1.090456 10 H 2.184101 3.394615 3.962439 3.469461 2.134173 11 O 4.484874 3.746134 3.523879 4.168600 4.892942 12 O 5.250027 4.525234 3.462122 3.337199 4.383822 13 S 4.809591 3.922992 3.158825 3.610159 4.646021 14 C 4.214190 3.777835 2.484992 1.344041 2.440663 15 H 4.874093 4.661716 3.486232 2.138135 2.701387 16 H 4.917156 4.219419 2.773199 2.144649 3.453530 17 C 3.676408 2.443588 1.346116 2.487446 3.781775 18 H 4.600439 3.453387 2.143345 2.773119 4.219826 19 H 4.043334 2.701399 2.137272 3.486302 4.662990 6 7 8 9 10 6 C 0.000000 7 H 2.184012 0.000000 8 H 3.442590 2.491870 0.000000 9 H 2.130449 4.305823 5.013165 0.000000 10 H 1.088584 2.458469 4.305861 2.494434 0.000000 11 O 5.026504 5.065116 3.793710 5.656310 5.865490 12 O 5.192581 6.180249 5.010069 4.786935 6.101401 13 S 5.135084 5.610736 4.142020 5.307477 6.081542 14 C 3.673393 5.301097 4.656031 2.636668 4.571661 15 H 4.042609 5.933060 5.611744 2.436676 4.763530 16 H 4.601193 6.000556 4.923744 3.718515 5.561034 17 C 4.220820 4.574594 2.640993 4.658648 5.307094 18 H 4.919795 5.560724 3.721001 4.922545 6.002749 19 H 4.877976 4.763962 2.438960 5.612300 5.936267 11 12 13 14 15 11 O 0.000000 12 O 2.627441 0.000000 13 S 1.408232 1.410187 0.000000 14 C 4.640524 2.984706 3.718362 0.000000 15 H 5.422492 3.540955 4.505801 1.080834 0.000000 16 H 4.598451 2.665808 3.445354 1.081917 1.800595 17 C 3.493974 3.311092 2.859755 2.941443 4.022182 18 H 3.948200 3.063726 2.955690 2.702643 3.725480 19 H 3.606897 3.993707 3.215288 4.021206 5.101951 16 17 18 19 16 H 0.000000 17 C 2.701867 0.000000 18 H 2.090852 1.080511 0.000000 19 H 3.725050 1.079898 1.801848 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4991501 0.7025327 0.6090981 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1985373169 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= 0.000534 0.000279 0.000127 Rot= 1.000000 -0.000001 0.000012 0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124706776657E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.00D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.71D-06 Max=5.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.11D-08 Max=6.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.42D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002883 -0.000015218 -0.000059415 2 6 -0.000054514 0.000036897 -0.000100836 3 6 0.000106349 0.000097502 0.000001770 4 6 0.000236975 0.000087256 0.000055228 5 6 0.000321877 0.000019594 0.000171377 6 6 0.000193449 -0.000038590 0.000122889 7 1 -0.000013709 0.000002725 -0.000010293 8 1 -0.000014867 0.000016622 -0.000022246 9 1 0.000036240 -0.000012341 0.000030365 10 1 0.000018010 -0.000009568 0.000019527 11 8 -0.000109924 -0.000023009 -0.000182165 12 8 -0.000675342 -0.000221658 0.000053017 13 16 -0.000537543 -0.000312966 -0.000169686 14 6 0.000272772 0.000132206 0.000013095 15 1 0.000030645 0.000005180 0.000008867 16 1 0.000023208 0.000015753 -0.000008547 17 6 0.000141402 0.000183524 0.000063715 18 1 0.000022418 0.000016859 0.000009227 19 1 0.000005437 0.000019234 0.000004110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675342 RMS 0.000157851 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 = 0.000000016 at pt 10 Maximum DWI gradient std dev = 0.015569064 at pt 191 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 6.90836 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.532904 -1.203418 -0.276647 2 6 0 1.464120 -1.378597 0.524343 3 6 0 0.633183 -0.250269 0.977280 4 6 0 0.990410 1.100958 0.470007 5 6 0 2.187993 1.206577 -0.379978 6 6 0 2.910834 0.127476 -0.736495 7 1 0 3.146623 -2.040045 -0.608754 8 1 0 1.169267 -2.369027 0.871590 9 1 0 2.455682 2.208644 -0.716543 10 1 0 3.790154 0.206133 -1.373398 11 8 0 -1.845153 -1.458933 -1.233066 12 8 0 -2.222895 1.043527 -0.525934 13 16 0 -2.207398 -0.362846 -0.426789 14 6 0 0.257030 2.194532 0.739287 15 1 0 0.499520 3.179334 0.365782 16 1 0 -0.651597 2.182246 1.326489 17 6 0 -0.405264 -0.465600 1.806102 18 1 0 -1.023355 0.323200 2.210149 19 1 0 -0.665885 -1.442661 2.184954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347061 0.000000 3 C 2.467745 1.472661 0.000000 4 C 2.871747 2.524985 1.486860 0.000000 5 C 2.436744 2.832829 2.526260 1.472357 0.000000 6 C 1.457934 2.439458 2.875311 2.468064 1.346871 7 H 1.089445 2.133598 3.469320 3.959656 3.392914 8 H 2.129929 1.090169 2.188079 3.497721 3.922903 9 H 3.441169 3.923174 3.498112 2.186753 1.090445 10 H 2.184119 3.394588 3.962380 3.469499 2.134172 11 O 4.488586 3.747829 3.533928 4.182573 4.909070 12 O 5.265789 4.534738 3.477175 3.364599 4.416314 13 S 4.816593 3.926378 3.170645 3.629455 4.667413 14 C 4.214000 3.777635 2.484992 1.343973 2.440785 15 H 4.874001 4.661580 3.486255 2.138103 2.701642 16 H 4.916687 4.218921 2.773037 2.144512 3.453583 17 C 3.676282 2.443576 1.345989 2.487400 3.781548 18 H 4.600185 3.453344 2.143117 2.772770 4.219227 19 H 4.043386 2.701603 2.137254 3.486310 4.662828 6 7 8 9 10 6 C 0.000000 7 H 2.184047 0.000000 8 H 3.442604 2.491903 0.000000 9 H 2.130451 4.305853 5.013192 0.000000 10 H 1.088594 2.458481 4.305864 2.494459 0.000000 11 O 5.038124 5.064117 3.787423 5.675834 5.877825 12 O 5.219067 6.192495 5.010525 4.825237 6.129942 13 S 5.150984 5.613523 4.136716 5.332995 6.098397 14 C 3.673327 5.300812 4.655723 2.636989 4.571667 15 H 4.042683 5.932857 5.611480 2.437260 4.763711 16 H 4.600967 5.999948 4.923065 3.718851 5.560896 17 C 4.220551 4.574528 2.641117 4.658361 5.306786 18 H 4.919234 5.560563 3.721212 4.921801 6.002115 19 H 4.877820 4.764126 2.439440 5.612031 5.936050 11 12 13 14 15 11 O 0.000000 12 O 2.627742 0.000000 13 S 1.408087 1.409949 0.000000 14 C 4.653725 3.012578 3.738091 0.000000 15 H 5.437584 3.573286 4.527981 1.080806 0.000000 16 H 4.608045 2.682747 3.460057 1.081924 1.800614 17 C 3.506641 3.319584 2.871245 2.941603 4.022275 18 H 3.963216 3.073096 2.970868 2.702722 3.725365 19 H 3.615771 3.994287 3.219233 4.021306 5.101999 16 17 18 19 16 H 0.000000 17 C 2.702184 0.000000 18 H 2.091677 1.080507 0.000000 19 H 3.725200 1.079862 1.801856 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4983191 0.6984311 0.6054478 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8976808747 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= 0.000532 0.000275 0.000105 Rot= 1.000000 0.000002 0.000018 0.000095 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125473550285E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.69D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.08D-08 Max=6.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.38D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002541 -0.000009387 -0.000051273 2 6 -0.000050847 0.000034294 -0.000099806 3 6 0.000094494 0.000087164 -0.000006580 4 6 0.000215219 0.000078665 0.000042397 5 6 0.000299675 0.000017742 0.000163962 6 6 0.000186626 -0.000036795 0.000124959 7 1 -0.000011935 0.000003614 -0.000009011 8 1 -0.000013377 0.000017595 -0.000022285 9 1 0.000032917 -0.000013470 0.000029710 10 1 0.000016791 -0.000009328 0.000020589 11 8 -0.000104986 -0.000010850 -0.000165819 12 8 -0.000609295 -0.000207808 0.000068139 13 16 -0.000494922 -0.000282920 -0.000139036 14 6 0.000238285 0.000115796 -0.000009000 15 1 0.000026681 0.000003977 0.000006375 16 1 0.000021051 0.000013803 -0.000011551 17 6 0.000125755 0.000165587 0.000048049 18 1 0.000020771 0.000014627 0.000007597 19 1 0.000004553 0.000017694 0.000002584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609295 RMS 0.000143924 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 = 0.000000015 at pt 20 Maximum DWI gradient std dev = 0.017867399 at pt 287 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 7.17405 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.533044 -1.204568 -0.278587 2 6 0 1.462021 -1.377376 0.519889 3 6 0 0.636926 -0.246371 0.976938 4 6 0 0.999184 1.104378 0.471778 5 6 0 2.200832 1.207641 -0.372850 6 6 0 2.919463 0.126385 -0.731303 7 1 0 3.142459 -2.043102 -0.613765 8 1 0 1.160970 -2.367704 0.862079 9 1 0 2.474892 2.209763 -0.704042 10 1 0 3.801578 0.203245 -1.364565 11 8 0 -1.848465 -1.459593 -1.238597 12 8 0 -2.242243 1.038413 -0.523461 13 16 0 -2.215362 -0.367877 -0.428736 14 6 0 0.267019 2.199330 0.738446 15 1 0 0.513728 3.183990 0.367417 16 1 0 -0.644532 2.188443 1.321147 17 6 0 -0.400071 -0.458661 1.808164 18 1 0 -1.014678 0.332080 2.213725 19 1 0 -0.663807 -1.435079 2.186421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347040 0.000000 3 C 2.467741 1.472701 0.000000 4 C 2.871760 2.525002 1.486923 0.000000 5 C 2.436802 2.832868 2.526239 1.472420 0.000000 6 C 1.457980 2.439449 2.875240 2.468065 1.346861 7 H 1.089436 2.133597 3.469333 3.959629 3.392938 8 H 2.129928 1.090172 2.188120 3.497694 3.922940 9 H 3.441227 3.923197 3.498057 2.186811 1.090433 10 H 2.184139 3.394563 3.962299 3.469526 2.134173 11 O 4.492692 3.749447 3.543681 4.196241 4.925492 12 O 5.281506 4.543808 3.491631 3.391416 4.448848 13 S 4.823895 3.929647 3.182174 3.648530 4.689153 14 C 4.213757 3.777383 2.484987 1.343911 2.440914 15 H 4.873849 4.661391 3.486269 2.138070 2.701902 16 H 4.916163 4.218370 2.772893 2.144394 3.453650 17 C 3.676150 2.443579 1.345871 2.487355 3.781282 18 H 4.599917 3.453311 2.142905 2.772447 4.218588 19 H 4.043421 2.701814 2.137237 3.486313 4.662617 6 7 8 9 10 6 C 0.000000 7 H 2.184082 0.000000 8 H 3.442621 2.491943 0.000000 9 H 2.130458 4.305885 5.013215 0.000000 10 H 1.088603 2.458498 4.305872 2.494494 0.000000 11 O 5.050327 5.063617 3.780768 5.695730 5.891000 12 O 5.245780 6.204749 5.010311 4.863747 6.158956 13 S 5.167424 5.616659 4.130996 5.358965 6.116006 14 C 3.673244 5.300458 4.655345 2.637344 4.571665 15 H 4.042734 5.932574 5.611143 2.437890 4.763881 16 H 4.600728 5.999263 4.922302 3.719227 5.560751 17 C 4.220246 4.574463 2.641282 4.658012 5.306429 18 H 4.918634 5.560393 3.721454 4.920991 6.001423 19 H 4.877612 4.764283 2.439976 5.611691 5.935762 11 12 13 14 15 11 O 0.000000 12 O 2.628025 0.000000 13 S 1.407953 1.409733 0.000000 14 C 4.666015 3.039167 3.757005 0.000000 15 H 5.451798 3.604517 4.549456 1.080779 0.000000 16 H 4.616266 2.697745 3.473380 1.081935 1.800634 17 C 3.518872 3.327357 2.882229 2.941806 4.022399 18 H 3.977916 3.081885 2.985662 2.702928 3.725355 19 H 3.624191 3.994131 3.222621 4.021442 5.102074 16 17 18 19 16 H 0.000000 17 C 2.702611 0.000000 18 H 2.092794 1.080505 0.000000 19 H 3.725450 1.079827 1.801861 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4979890 0.6943646 0.6017986 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6068199749 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= 0.000529 0.000268 0.000082 Rot= 1.000000 0.000005 0.000025 0.000093 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126173927177E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.68D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.04D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.34D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007507 -0.000003946 -0.000043893 2 6 -0.000046556 0.000031674 -0.000098773 3 6 0.000084002 0.000077428 -0.000013658 4 6 0.000195004 0.000071119 0.000030605 5 6 0.000278528 0.000016305 0.000157651 6 6 0.000180010 -0.000035423 0.000126699 7 1 -0.000010263 0.000004409 -0.000007891 8 1 -0.000011806 0.000018610 -0.000022339 9 1 0.000029660 -0.000014633 0.000029240 10 1 0.000015389 -0.000009182 0.000021689 11 8 -0.000100956 0.000000229 -0.000150642 12 8 -0.000548316 -0.000193948 0.000081377 13 16 -0.000456222 -0.000254998 -0.000112491 14 6 0.000206084 0.000099951 -0.000029599 15 1 0.000022960 0.000002891 0.000004094 16 1 0.000019385 0.000011885 -0.000014595 17 6 0.000112408 0.000148845 0.000034994 18 1 0.000019300 0.000012548 0.000006167 19 1 0.000003883 0.000016235 0.000001364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548316 RMS 0.000131361 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 = 0.000000014 at pt 22 Maximum DWI gradient std dev = 0.020615495 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 7.43974 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.533457 -1.205632 -0.280384 2 6 0 1.459880 -1.376157 0.515118 3 6 0 0.640556 -0.242564 0.976236 4 6 0 1.007814 1.107686 0.473197 5 6 0 2.213949 1.208692 -0.365392 6 6 0 2.928573 0.125362 -0.725554 7 1 0 3.138671 -2.045991 -0.618558 8 1 0 1.152455 -2.366373 0.851929 9 1 0 2.494503 2.210857 -0.690921 10 1 0 3.813796 0.200481 -1.354689 11 8 0 -1.851937 -1.459969 -1.244141 12 8 0 -2.261266 1.033306 -0.520299 13 16 0 -2.223395 -0.372852 -0.430400 14 6 0 0.276401 2.203873 0.736544 15 1 0 0.527256 3.188355 0.367904 16 1 0 -0.638416 2.194290 1.314158 17 6 0 -0.395006 -0.451875 1.809827 18 1 0 -1.006031 0.340775 2.217064 19 1 0 -0.661862 -1.427667 2.187413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347022 0.000000 3 C 2.467725 1.472737 0.000000 4 C 2.871743 2.524995 1.486978 0.000000 5 C 2.436857 2.832907 2.526198 1.472479 0.000000 6 C 1.458025 2.439444 2.875149 2.468053 1.346852 7 H 1.089427 2.133597 3.469336 3.959566 3.392958 8 H 2.129934 1.090174 2.188163 3.497635 3.922975 9 H 3.441286 3.923219 3.497972 2.186870 1.090420 10 H 2.184160 3.394538 3.962191 3.469542 2.134176 11 O 4.497243 3.751020 3.553121 4.209546 4.942204 12 O 5.297147 4.552420 3.505429 3.417521 4.481328 13 S 4.831528 3.932829 3.193402 3.667314 4.711213 14 C 4.213450 3.777072 2.484978 1.343853 2.441053 15 H 4.873627 4.661141 3.486275 2.138038 2.702170 16 H 4.915568 4.217749 2.772764 2.144294 3.453734 17 C 3.676006 2.443598 1.345761 2.487311 3.780966 18 H 4.599630 3.453288 2.142706 2.772147 4.217894 19 H 4.043436 2.702038 2.137220 3.486311 4.662348 6 7 8 9 10 6 C 0.000000 7 H 2.184116 0.000000 8 H 3.442643 2.491993 0.000000 9 H 2.130471 4.305920 5.013234 0.000000 10 H 1.088611 2.458520 4.305885 2.494540 0.000000 11 O 5.063149 5.063688 3.773784 5.715992 5.905069 12 O 5.272658 6.216996 5.009423 4.902355 6.188391 13 S 5.184411 5.620191 4.124907 5.385350 6.134387 14 C 3.673140 5.300022 4.654883 2.637742 4.571651 15 H 4.042760 5.932198 5.610718 2.438580 4.764038 16 H 4.600468 5.998480 4.921435 3.719650 5.560595 17 C 4.219898 4.574399 2.641497 4.657590 5.306010 18 H 4.917979 5.560212 3.721735 4.920094 6.000653 19 H 4.877345 4.764435 2.440581 5.611265 5.935391 11 12 13 14 15 11 O 0.000000 12 O 2.628292 0.000000 13 S 1.407828 1.409538 0.000000 14 C 4.677251 3.064251 3.774951 0.000000 15 H 5.464995 3.634418 4.570073 1.080753 0.000000 16 H 4.622893 2.710490 3.485091 1.081952 1.800654 17 C 3.530669 3.334393 2.892727 2.942061 4.022559 18 H 3.992265 3.090043 3.000051 2.703277 3.725463 19 H 3.632201 3.993267 3.225518 4.021622 5.102183 16 17 18 19 16 H 0.000000 17 C 2.703169 0.000000 18 H 2.094253 1.080504 0.000000 19 H 3.725815 1.079793 1.801865 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4981835 0.6903377 0.5981601 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3267463658 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= 0.000525 0.000260 0.000057 Rot= 1.000000 0.000009 0.000031 0.000090 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126814858602E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.29D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.05D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.66D-06 Max=5.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.01D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.31D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012051 0.000001126 -0.000037125 2 6 -0.000041710 0.000029046 -0.000097865 3 6 0.000074710 0.000068306 -0.000019682 4 6 0.000176223 0.000064787 0.000019716 5 6 0.000258351 0.000015290 0.000152422 6 6 0.000173748 -0.000034443 0.000128276 7 1 -0.000008680 0.000005100 -0.000006918 8 1 -0.000010176 0.000019657 -0.000022429 9 1 0.000026453 -0.000015817 0.000028945 10 1 0.000013795 -0.000009125 0.000022871 11 8 -0.000097752 0.000010366 -0.000136652 12 8 -0.000492266 -0.000180182 0.000093019 13 16 -0.000421186 -0.000229214 -0.000089414 14 6 0.000176210 0.000084478 -0.000048901 15 1 0.000019484 0.000001917 0.000001998 16 1 0.000018289 0.000009975 -0.000017716 17 6 0.000101082 0.000133266 0.000024138 18 1 0.000017988 0.000010629 0.000004910 19 1 0.000003386 0.000014840 0.000000406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492266 RMS 0.000120117 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 = 0.000000014 at pt 20 Maximum DWI gradient std dev = 0.023905793 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 7.70541 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.534174 -1.206602 -0.282025 2 6 0 1.457726 -1.374955 0.510024 3 6 0 0.644069 -0.238882 0.975165 4 6 0 1.016249 1.110854 0.474227 5 6 0 2.227313 1.209728 -0.357583 6 6 0 2.938173 0.124421 -0.719213 7 1 0 3.135318 -2.048690 -0.623118 8 1 0 1.143773 -2.365049 0.841122 9 1 0 2.514467 2.211931 -0.677139 10 1 0 3.826827 0.197870 -1.343704 11 8 0 -1.855588 -1.460037 -1.249685 12 8 0 -2.279872 1.028245 -0.516410 13 16 0 -2.231488 -0.377740 -0.431773 14 6 0 0.285067 2.208107 0.733468 15 1 0 0.539968 3.192380 0.367126 16 1 0 -0.633391 2.199698 1.305338 17 6 0 -0.390049 -0.445289 1.811102 18 1 0 -0.997420 0.349226 2.220166 19 1 0 -0.659997 -1.420474 2.187966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347006 0.000000 3 C 2.467693 1.472772 0.000000 4 C 2.871693 2.524961 1.487025 0.000000 5 C 2.436909 2.832948 2.526134 1.472536 0.000000 6 C 1.458071 2.439442 2.875034 2.468024 1.346844 7 H 1.089417 2.133599 3.469328 3.959462 3.392974 8 H 2.129947 1.090173 2.188209 3.497539 3.923007 9 H 3.441347 3.923240 3.497853 2.186932 1.090405 10 H 2.184183 3.394514 3.962052 3.469548 2.134182 11 O 4.502289 3.752581 3.562227 4.222417 4.959191 12 O 5.312675 4.560545 3.518499 3.442760 4.513632 13 S 4.839522 3.935952 3.204307 3.685721 4.733547 14 C 4.213069 3.776690 2.484965 1.343799 2.441203 15 H 4.873326 4.660821 3.486274 2.138005 2.702452 16 H 4.914883 4.217042 2.772650 2.144210 3.453835 17 C 3.675848 2.443635 1.345658 2.487266 3.780591 18 H 4.599317 3.453277 2.142518 2.771866 4.217127 19 H 4.043430 2.702279 2.137203 3.486305 4.662011 6 7 8 9 10 6 C 0.000000 7 H 2.184150 0.000000 8 H 3.442670 2.492054 0.000000 9 H 2.130492 4.305957 5.013249 0.000000 10 H 1.088618 2.458549 4.305903 2.494602 0.000000 11 O 5.076618 5.064409 3.766522 5.736596 5.920079 12 O 5.299625 6.229221 5.007862 4.940914 6.218175 13 S 5.201941 5.624170 4.118501 5.412087 6.153546 14 C 3.673010 5.299488 4.654323 2.638191 4.571625 15 H 4.042759 5.931715 5.610194 2.439348 4.764186 16 H 4.600180 5.997576 4.920440 3.720131 5.560421 17 C 4.219494 4.574334 2.641770 4.657078 5.305516 18 H 4.917253 5.560017 3.722064 4.919085 5.999786 19 H 4.877009 4.764585 2.441270 5.610741 5.934924 11 12 13 14 15 11 O 0.000000 12 O 2.628547 0.000000 13 S 1.407711 1.409360 0.000000 14 C 4.687279 3.087585 3.791760 0.000000 15 H 5.477020 3.662732 4.589658 1.080729 0.000000 16 H 4.627696 2.720656 3.494947 1.081976 1.800675 17 C 3.542024 3.340665 2.902748 2.942378 4.022765 18 H 4.006214 3.097515 3.013998 2.703790 3.725701 19 H 3.639842 3.991724 3.227988 4.021854 5.102332 16 17 18 19 16 H 0.000000 17 C 2.703881 0.000000 18 H 2.096110 1.080503 0.000000 19 H 3.726310 1.079761 1.801867 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4989280 0.6863578 0.5945442 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0584469534 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= 0.000519 0.000249 0.000030 Rot= 1.000000 0.000013 0.000038 0.000087 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127403156935E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.09D-05 Max=7.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.99D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.29D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016221 0.000005843 -0.000030825 2 6 -0.000036399 0.000026425 -0.000097183 3 6 0.000066516 0.000059801 -0.000024838 4 6 0.000158732 0.000059848 0.000009646 5 6 0.000239079 0.000014705 0.000148267 6 6 0.000167920 -0.000033812 0.000129784 7 1 -0.000007173 0.000005679 -0.000006069 8 1 -0.000008493 0.000020721 -0.000022562 9 1 0.000023305 -0.000016996 0.000028817 10 1 0.000012002 -0.000009146 0.000024162 11 8 -0.000095287 0.000019646 -0.000123874 12 8 -0.000440993 -0.000166563 0.000103324 13 16 -0.000389613 -0.000205603 -0.000069251 14 6 0.000148747 0.000069155 -0.000067082 15 1 0.000016257 0.000001043 0.000000049 16 1 0.000017838 0.000008054 -0.000020944 17 6 0.000091494 0.000118826 0.000015107 18 1 0.000016813 0.000008875 0.000003803 19 1 0.000003034 0.000013497 -0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440993 RMS 0.000110160 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 8 Maximum DWI gradient std dev = 0.027833345 at pt 287 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 7.97107 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.535231 -1.207471 -0.283495 2 6 0 1.455591 -1.373784 0.504608 3 6 0 0.647458 -0.235359 0.973716 4 6 0 1.024432 1.113852 0.474834 5 6 0 2.240883 1.210748 -0.349412 6 6 0 2.948259 0.123577 -0.712248 7 1 0 3.132465 -2.051173 -0.627426 8 1 0 1.134986 -2.363748 0.829654 9 1 0 2.534710 2.212987 -0.662671 10 1 0 3.840674 0.195443 -1.331549 11 8 0 -1.859437 -1.459771 -1.255212 12 8 0 -2.297955 1.023276 -0.511761 13 16 0 -2.239625 -0.382503 -0.432843 14 6 0 0.292906 2.211973 0.729113 15 1 0 0.551718 3.196012 0.364963 16 1 0 -0.629592 2.204574 1.294516 17 6 0 -0.385189 -0.438959 1.811999 18 1 0 -0.988855 0.357364 2.223027 19 1 0 -0.658163 -1.413555 2.188114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346993 0.000000 3 C 2.467645 1.472804 0.000000 4 C 2.871605 2.524899 1.487065 0.000000 5 C 2.436959 2.832991 2.526044 1.472590 0.000000 6 C 1.458119 2.439444 2.874891 2.467979 1.346838 7 H 1.089408 2.133603 3.469308 3.959313 3.392984 8 H 2.129968 1.090171 2.188259 3.497402 3.923039 9 H 3.441411 3.923259 3.497697 2.186997 1.090389 10 H 2.184208 3.394490 3.961877 3.469540 2.134190 11 O 4.507881 3.754167 3.570970 4.234772 4.976421 12 O 5.328041 4.568151 3.530759 3.466962 4.545607 13 S 4.847899 3.939044 3.214858 3.703650 4.756087 14 C 4.212599 3.776226 2.484948 1.343748 2.441369 15 H 4.872934 4.660421 3.486267 2.137972 2.702755 16 H 4.914089 4.216228 2.772551 2.144143 3.453956 17 C 3.675672 2.443694 1.345560 2.487220 3.780144 18 H 4.598972 3.453281 2.142339 2.771602 4.216268 19 H 4.043401 2.702541 2.137184 3.486293 4.661596 6 7 8 9 10 6 C 0.000000 7 H 2.184184 0.000000 8 H 3.442704 2.492130 0.000000 9 H 2.130521 4.305998 5.013260 0.000000 10 H 1.088624 2.458583 4.305927 2.494680 0.000000 11 O 5.090751 5.065862 3.759044 5.757498 5.936062 12 O 5.326576 6.241400 5.005638 4.979240 6.248209 13 S 5.219993 5.628647 4.111840 5.439087 6.173470 14 C 3.672849 5.298840 4.653647 2.638702 4.571584 15 H 4.042729 5.931108 5.609552 2.440210 4.764326 16 H 4.599855 5.996525 4.919288 3.720680 5.560225 17 C 4.219023 4.574267 2.642111 4.656460 5.304930 18 H 4.916439 5.559803 3.722450 4.917937 5.998798 19 H 4.876593 4.764733 2.442061 5.610100 5.934344 11 12 13 14 15 11 O 0.000000 12 O 2.628791 0.000000 13 S 1.407600 1.409201 0.000000 14 C 4.695937 3.108911 3.807251 0.000000 15 H 5.487709 3.689182 4.608022 1.080705 0.000000 16 H 4.630448 2.727917 3.502705 1.082006 1.800698 17 C 3.552921 3.346142 2.912291 2.942770 4.023024 18 H 4.019706 3.104231 3.027454 2.704490 3.726083 19 H 3.647148 3.989535 3.230093 4.022147 5.102529 16 17 18 19 16 H 0.000000 17 C 2.704771 0.000000 18 H 2.098425 1.080502 0.000000 19 H 3.726954 1.079729 1.801868 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5002471 0.6824354 0.5909659 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8030981017 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= 0.000512 0.000236 0.000001 Rot= 1.000000 0.000017 0.000045 0.000082 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127945524183E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.55D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.96D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.27D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020020 0.000010199 -0.000024890 2 6 -0.000030653 0.000023818 -0.000096797 3 6 0.000059283 0.000051956 -0.000029283 4 6 0.000142409 0.000056482 0.000000330 5 6 0.000220653 0.000014548 0.000145145 6 6 0.000162609 -0.000033452 0.000131325 7 1 -0.000005734 0.000006130 -0.000005320 8 1 -0.000006778 0.000021763 -0.000022733 9 1 0.000020207 -0.000018132 0.000028828 10 1 0.000010007 -0.000009229 0.000025582 11 8 -0.000093498 0.000028162 -0.000112293 12 8 -0.000394304 -0.000153206 0.000112551 13 16 -0.000361332 -0.000184142 -0.000051580 14 6 0.000123793 0.000053769 -0.000084285 15 1 0.000013285 0.000000257 -0.000001775 16 1 0.000018087 0.000006086 -0.000024297 17 6 0.000083398 0.000105500 0.000007556 18 1 0.000015756 0.000007296 0.000002828 19 1 0.000002792 0.000012194 -0.000000894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394304 RMS 0.000101464 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 = 0.000000014 at pt 21 Maximum DWI gradient std dev = 0.032490258 at pt 287 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 = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 8.23671 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.536661 -1.208228 -0.284775 2 6 0 1.453513 -1.372659 0.498879 3 6 0 0.650714 -0.232035 0.971885 4 6 0 1.032300 1.116647 0.474981 5 6 0 2.254595 1.211751 -0.340879 6 6 0 2.958814 0.122845 -0.704639 7 1 0 3.130181 -2.053411 -0.631454 8 1 0 1.126167 -2.362489 0.817536 9 1 0 2.555131 2.214031 -0.647511 10 1 0 3.855319 0.193233 -1.318183 11 8 0 -1.863499 -1.459147 -1.260700 12 8 0 -2.315395 1.018451 -0.506331 13 16 0 -2.247783 -0.387104 -0.433600 14 6 0 0.299808 2.215408 0.723383 15 1 0 0.562362 3.199197 0.361309 16 1 0 -0.627139 2.208818 1.281547 17 6 0 -0.380419 -0.432942 1.812527 18 1 0 -0.980360 0.365115 2.225636 19 1 0 -0.656314 -1.406973 2.187887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346981 0.000000 3 C 2.467578 1.472835 0.000000 4 C 2.871477 2.524804 1.487099 0.000000 5 C 2.437008 2.833037 2.525926 1.472643 0.000000 6 C 1.458169 2.439450 2.874716 2.467914 1.346834 7 H 1.089397 2.133610 3.469274 3.959113 3.392988 8 H 2.129999 1.090166 2.188313 3.497220 3.923069 9 H 3.441479 3.923278 3.497496 2.187065 1.090371 10 H 2.184236 3.394466 3.961660 3.469519 2.134202 11 O 4.514066 3.755817 3.579316 4.246522 4.993843 12 O 5.343186 4.575207 3.542124 3.489939 4.577068 13 S 4.856675 3.942135 3.225014 3.720985 4.778739 14 C 4.212028 3.775667 2.484928 1.343698 2.441552 15 H 4.872441 4.659930 3.486253 2.137938 2.703084 16 H 4.913166 4.215289 2.772465 2.144090 3.454099 17 C 3.675472 2.443777 1.345466 2.487174 3.779613 18 H 4.598587 3.453301 2.142168 2.771352 4.215297 19 H 4.043346 2.702832 2.137163 3.486276 4.661091 6 7 8 9 10 6 C 0.000000 7 H 2.184219 0.000000 8 H 3.442745 2.492222 0.000000 9 H 2.130559 4.306042 5.013266 0.000000 10 H 1.088629 2.458624 4.305958 2.494777 0.000000 11 O 5.105546 5.068130 3.751426 5.778626 5.953027 12 O 5.353383 6.253503 5.002772 5.017107 6.278359 13 S 5.238526 5.633669 4.105000 5.466227 6.194120 14 C 3.672653 5.298058 4.652836 2.639287 4.571525 15 H 4.042668 5.930360 5.608777 2.441188 4.764460 16 H 4.599486 5.995300 4.917951 3.721308 5.560000 17 C 4.218471 4.574197 2.642529 4.655718 5.304235 18 H 4.915516 5.559567 3.722906 4.916621 5.997665 19 H 4.876084 4.764883 2.442972 5.609325 5.933634 11 12 13 14 15 11 O 0.000000 12 O 2.629025 0.000000 13 S 1.407496 1.409058 0.000000 14 C 4.703067 3.127969 3.821243 0.000000 15 H 5.496898 3.713481 4.624971 1.080682 0.000000 16 H 4.630936 2.731976 3.508137 1.082045 1.800723 17 C 3.563333 3.350787 2.921341 2.943247 4.023346 18 H 4.032667 3.110114 3.040351 2.705398 3.726625 19 H 3.654144 3.986733 3.231888 4.022510 5.102780 16 17 18 19 16 H 0.000000 17 C 2.705865 0.000000 18 H 2.101264 1.080502 0.000000 19 H 3.727767 1.079698 1.801867 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5021613 0.6785839 0.5874429 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5620261824 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= 0.000502 0.000220 -0.000029 Rot= 1.000000 0.000022 0.000052 0.000077 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128448536070E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=7.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.94D-08 Max=6.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.25D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023473 0.000014147 -0.000019187 2 6 -0.000024521 0.000021248 -0.000096743 3 6 0.000052915 0.000044809 -0.000033162 4 6 0.000127095 0.000054805 -0.000008295 5 6 0.000203027 0.000014788 0.000143001 6 6 0.000157854 -0.000033230 0.000132936 7 1 -0.000004360 0.000006440 -0.000004657 8 1 -0.000005052 0.000022727 -0.000022926 9 1 0.000017186 -0.000019170 0.000028946 10 1 0.000007816 -0.000009348 0.000027125 11 8 -0.000092316 0.000035980 -0.000101909 12 8 -0.000351974 -0.000140223 0.000120940 13 16 -0.000336200 -0.000164778 -0.000036021 14 6 0.000101445 0.000038140 -0.000100616 15 1 0.000010584 -0.000000462 -0.000003493 16 1 0.000019059 0.000004053 -0.000027767 17 6 0.000076539 0.000093245 0.000001173 18 1 0.000014792 0.000005903 0.000001966 19 1 0.000002637 0.000010927 -0.000001311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351974 RMS 0.000094007 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 = 0.000000018 at pt 7 Maximum DWI gradient std dev = 0.037921549 at pt 382 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 = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 8.50234 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.538493 -1.208864 -0.285841 2 6 0 1.451534 -1.371597 0.492857 3 6 0 0.653826 -0.228948 0.969669 4 6 0 1.039785 1.119210 0.474639 5 6 0 2.268371 1.212736 -0.331997 6 6 0 2.969799 0.122242 -0.696377 7 1 0 3.128536 -2.055377 -0.635166 8 1 0 1.117407 -2.361290 0.804804 9 1 0 2.575598 2.215066 -0.631683 10 1 0 3.870713 0.191275 -1.303590 11 8 0 -1.867779 -1.458147 -1.266124 12 8 0 -2.332066 1.013819 -0.500107 13 16 0 -2.255931 -0.391502 -0.434034 14 6 0 0.305678 2.218355 0.716210 15 1 0 0.571767 3.201884 0.356079 16 1 0 -0.626121 2.212337 1.266339 17 6 0 -0.375741 -0.427301 1.812688 18 1 0 -0.971971 0.372406 2.227974 19 1 0 -0.654411 -1.400790 2.187316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346972 0.000000 3 C 2.467490 1.472866 0.000000 4 C 2.871303 2.524676 1.487128 0.000000 5 C 2.437056 2.833087 2.525775 1.472695 0.000000 6 C 1.458221 2.439460 2.874504 2.467828 1.346830 7 H 1.089387 2.133619 3.469226 3.958857 3.392986 8 H 2.130041 1.090158 2.188372 3.496987 3.923098 9 H 3.441552 3.923297 3.497247 2.187137 1.090351 10 H 2.184266 3.394440 3.961396 3.469483 2.134216 11 O 4.520877 3.757572 3.587227 4.257576 5.011381 12 O 5.358038 4.581683 3.552501 3.511498 4.607803 13 S 4.865855 3.945252 3.234733 3.737604 4.801385 14 C 4.211342 3.775001 2.484903 1.343648 2.441756 15 H 4.871834 4.659337 3.486235 2.137902 2.703447 16 H 4.912093 4.214202 2.772390 2.144052 3.454267 17 C 3.675245 2.443887 1.345375 2.487124 3.778984 18 H 4.598156 3.453339 2.142003 2.771112 4.214192 19 H 4.043263 2.703155 2.137139 3.486254 4.660484 6 7 8 9 10 6 C 0.000000 7 H 2.184255 0.000000 8 H 3.442794 2.492335 0.000000 9 H 2.130608 4.306092 5.013267 0.000000 10 H 1.088632 2.458671 4.305997 2.494897 0.000000 11 O 5.120977 5.071288 3.743762 5.799880 5.970954 12 O 5.379889 6.265491 4.999303 5.054253 6.308457 13 S 5.257472 5.639275 4.098073 5.493353 6.215427 14 C 3.672416 5.297125 4.651872 2.639956 4.571447 15 H 4.042576 5.929454 5.607850 2.442299 4.764590 16 H 4.599064 5.993876 4.916398 3.722029 5.559743 17 C 4.217825 4.574121 2.643036 4.654831 5.303414 18 H 4.914465 5.559304 3.723441 4.915107 5.996361 19 H 4.875471 4.765037 2.444022 5.608398 5.932778 11 12 13 14 15 11 O 0.000000 12 O 2.629251 0.000000 13 S 1.407397 1.408932 0.000000 14 C 4.708528 3.144523 3.833570 0.000000 15 H 5.504435 3.735361 4.640320 1.080660 0.000000 16 H 4.628988 2.732586 3.511058 1.082093 1.800752 17 C 3.573221 3.354557 2.929873 2.943823 4.023737 18 H 4.045011 3.115075 3.052605 2.706537 3.727339 19 H 3.660846 3.983353 3.233420 4.022951 5.103092 16 17 18 19 16 H 0.000000 17 C 2.707189 0.000000 18 H 2.104685 1.080501 0.000000 19 H 3.728765 1.079669 1.801866 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5046836 0.6748197 0.5839951 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3366142715 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= 0.000490 0.000201 -0.000060 Rot= 1.000000 0.000026 0.000059 0.000071 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128918578714E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.32D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.53D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.92D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.24D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026608 0.000017645 -0.000013645 2 6 -0.000018052 0.000018734 -0.000096988 3 6 0.000047311 0.000038386 -0.000036614 4 6 0.000112647 0.000054843 -0.000016260 5 6 0.000186218 0.000015369 0.000141706 6 6 0.000153647 -0.000032997 0.000134633 7 1 -0.000003052 0.000006599 -0.000004049 8 1 -0.000003350 0.000023538 -0.000023115 9 1 0.000014274 -0.000020042 0.000029126 10 1 0.000005466 -0.000009469 0.000028763 11 8 -0.000091682 0.000043143 -0.000092704 12 8 -0.000313741 -0.000127746 0.000128704 13 16 -0.000314070 -0.000147398 -0.000022255 14 6 0.000081785 0.000022167 -0.000116133 15 1 0.000008165 -0.000001136 -0.000005119 16 1 0.000020711 0.000001946 -0.000031305 17 6 0.000070682 0.000082018 -0.000004325 18 1 0.000013888 0.000004705 0.000001201 19 1 0.000002545 0.000009695 -0.000001622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314070 RMS 0.000087756 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 = 0.000000020 at pt 7 Maximum DWI gradient std dev = 0.044286079 at pt 50 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 = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 8.76795 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.540749 -1.209370 -0.286672 2 6 0 1.449696 -1.370613 0.486578 3 6 0 0.656783 -0.226135 0.967075 4 6 0 1.046826 1.121512 0.473787 5 6 0 2.282112 1.213702 -0.322799 6 6 0 2.981160 0.121782 -0.687477 7 1 0 3.127592 -2.057045 -0.638524 8 1 0 1.108805 -2.360170 0.791521 9 1 0 2.595956 2.216095 -0.615243 10 1 0 3.886778 0.189600 -1.287794 11 8 0 -1.872280 -1.456758 -1.271459 12 8 0 -2.347840 1.009433 -0.493097 13 16 0 -2.264035 -0.395658 -0.434143 14 6 0 0.310447 2.220762 0.707565 15 1 0 0.579827 3.204027 0.349232 16 1 0 -0.626578 2.215047 1.248863 17 6 0 -0.371168 -0.422090 1.812484 18 1 0 -0.963740 0.379167 2.230009 19 1 0 -0.652431 -1.395068 2.186421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346964 0.000000 3 C 2.467380 1.472895 0.000000 4 C 2.871082 2.524511 1.487152 0.000000 5 C 2.437104 2.833142 2.525589 1.472745 0.000000 6 C 1.458278 2.439474 2.874252 2.467720 1.346828 7 H 1.089375 2.133631 3.469162 3.958541 3.392979 8 H 2.130094 1.090146 2.188436 3.496699 3.923126 9 H 3.441631 3.923315 3.496944 2.187213 1.090328 10 H 2.184298 3.394412 3.961078 3.469431 2.134233 11 O 4.528337 3.759473 3.594667 4.267850 5.028945 12 O 5.372523 4.587555 3.561810 3.531456 4.637584 13 S 4.875430 3.948425 3.243967 3.753391 4.823887 14 C 4.210530 3.774215 2.484874 1.343599 2.441984 15 H 4.871105 4.658634 3.486210 2.137866 2.703848 16 H 4.910851 4.212950 2.772325 2.144025 3.454460 17 C 3.674986 2.444027 1.345287 2.487072 3.778246 18 H 4.597670 3.453397 2.141841 2.770879 4.212936 19 H 4.043151 2.703517 2.137112 3.486225 4.659765 6 7 8 9 10 6 C 0.000000 7 H 2.184291 0.000000 8 H 3.442853 2.492471 0.000000 9 H 2.130668 4.306148 5.013263 0.000000 10 H 1.088634 2.458725 4.306043 2.495041 0.000000 11 O 5.136994 5.075399 3.736162 5.821134 5.989784 12 O 5.405918 6.277324 4.995284 5.090390 6.338306 13 S 5.276741 5.645496 4.091162 5.520287 6.237287 14 C 3.672134 5.296026 4.650738 2.640719 4.571348 15 H 4.042450 5.928377 5.606757 2.443562 4.764719 16 H 4.598581 5.992228 4.914604 3.722851 5.559447 17 C 4.217073 4.574040 2.643642 4.653784 5.302452 18 H 4.913268 5.559011 3.724065 4.913369 5.994864 19 H 4.874742 4.765198 2.445225 5.607303 5.931759 11 12 13 14 15 11 O 0.000000 12 O 2.629468 0.000000 13 S 1.407304 1.408822 0.000000 14 C 4.712217 3.158385 3.844100 0.000000 15 H 5.510207 3.754596 4.653918 1.080638 0.000000 16 H 4.624494 2.729592 3.511346 1.082152 1.800786 17 C 3.582539 3.357409 2.937853 2.944505 4.024205 18 H 4.056642 3.119019 3.064119 2.707925 3.728237 19 H 3.667257 3.979429 3.234724 4.023478 5.103469 16 17 18 19 16 H 0.000000 17 C 2.708763 0.000000 18 H 2.108739 1.080501 0.000000 19 H 3.729961 1.079640 1.801866 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5078158 0.6711601 0.5806433 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1281556425 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= 0.000475 0.000180 -0.000092 Rot= 1.000000 0.000031 0.000065 0.000065 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129361736752E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=7.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.90D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.23D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029468 0.000020627 -0.000008186 2 6 -0.000011341 0.000016318 -0.000097470 3 6 0.000042413 0.000032693 -0.000039748 4 6 0.000098968 0.000056441 -0.000023586 5 6 0.000170256 0.000016190 0.000141079 6 6 0.000149982 -0.000032554 0.000136430 7 1 -0.000001815 0.000006605 -0.000003479 8 1 -0.000001706 0.000024118 -0.000023260 9 1 0.000011514 -0.000020673 0.000029296 10 1 0.000003020 -0.000009549 0.000030438 11 8 -0.000091532 0.000049717 -0.000084628 12 8 -0.000279307 -0.000115967 0.000136012 13 16 -0.000294794 -0.000131821 -0.000010026 14 6 0.000064828 0.000005907 -0.000130833 15 1 0.000006029 -0.000001791 -0.000006670 16 1 0.000022932 -0.000000221 -0.000034814 17 6 0.000065575 0.000071749 -0.000009213 18 1 0.000013012 0.000003708 0.000000515 19 1 0.000002497 0.000008504 -0.000001858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294794 RMS 0.000082666 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 = 0.000000022 at pt 23 Maximum DWI gradient std dev = 0.051092728 at pt 101 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 = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 9.03356 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.543444 -1.209739 -0.287244 2 6 0 1.448043 -1.369721 0.480089 3 6 0 0.659572 -0.223625 0.964117 4 6 0 1.053371 1.123531 0.472417 5 6 0 2.295714 1.214649 -0.313333 6 6 0 2.992824 0.121479 -0.677971 7 1 0 3.127403 -2.058395 -0.641482 8 1 0 1.100469 -2.359144 0.777778 9 1 0 2.616031 2.217125 -0.598282 10 1 0 3.903404 0.188234 -1.270855 11 8 0 -1.876993 -1.454980 -1.276680 12 8 0 -2.362603 1.005334 -0.485329 13 16 0 -2.272057 -0.399542 -0.433927 14 6 0 0.314083 2.222588 0.697466 15 1 0 0.586480 3.205595 0.340773 16 1 0 -0.628498 2.216885 1.229172 17 6 0 -0.366720 -0.417359 1.811911 18 1 0 -0.955729 0.385340 2.231700 19 1 0 -0.650364 -1.389856 2.185220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346958 0.000000 3 C 2.467245 1.472924 0.000000 4 C 2.870811 2.524308 1.487171 0.000000 5 C 2.437152 2.833201 2.525366 1.472794 0.000000 6 C 1.458338 2.439493 2.873955 2.467586 1.346827 7 H 1.089362 2.133646 3.469081 3.958161 3.392964 8 H 2.130160 1.090131 2.188504 3.496354 3.923153 9 H 3.441717 3.923333 3.496583 2.187293 1.090302 10 H 2.184333 3.394381 3.960704 3.469361 2.134254 11 O 4.536451 3.761565 3.601606 4.277276 5.046428 12 O 5.386565 4.592814 3.569982 3.549665 4.666188 13 S 4.885385 3.951686 3.252679 3.768247 4.846100 14 C 4.209581 3.773302 2.484840 1.343547 2.442236 15 H 4.870246 4.657813 3.486181 2.137828 2.704294 16 H 4.909428 4.211519 2.772268 2.144010 3.454680 17 C 3.674693 2.444199 1.345200 2.487016 3.777389 18 H 4.597126 3.453477 2.141682 2.770647 4.211512 19 H 4.043010 2.703922 2.137082 3.486190 4.658926 6 7 8 9 10 6 C 0.000000 7 H 2.184329 0.000000 8 H 3.442920 2.492632 0.000000 9 H 2.130741 4.306210 5.013253 0.000000 10 H 1.088634 2.458786 4.306097 2.495212 0.000000 11 O 5.153523 5.080509 3.728752 5.842247 6.009424 12 O 5.431290 6.288958 4.990793 5.125231 6.367695 13 S 5.296224 5.652349 4.084385 5.546834 6.259572 14 C 3.671804 5.294750 4.649422 2.641583 4.571226 15 H 4.042290 5.927117 5.605487 2.444990 4.764850 16 H 4.598031 5.990339 4.912547 3.723782 5.559109 17 C 4.216206 4.573952 2.644353 4.652563 5.301334 18 H 4.911912 5.558686 3.724786 4.911386 5.993155 19 H 4.873891 4.765366 2.446595 5.606027 5.930567 11 12 13 14 15 11 O 0.000000 12 O 2.629676 0.000000 13 S 1.407216 1.408729 0.000000 14 C 4.714082 3.169441 3.852757 0.000000 15 H 5.514147 3.771033 4.665663 1.080617 0.000000 16 H 4.617426 2.722956 3.508971 1.082221 1.800826 17 C 3.591237 3.359303 2.945237 2.945302 4.024753 18 H 4.067461 3.121848 3.074789 2.709572 3.729324 19 H 3.673365 3.974988 3.235822 4.024093 5.103915 16 17 18 19 16 H 0.000000 17 C 2.710600 0.000000 18 H 2.113457 1.080500 0.000000 19 H 3.731365 1.079613 1.801868 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5115467 0.6676218 0.5774068 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9376823998 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= 0.000458 0.000157 -0.000123 Rot= 1.000000 0.000036 0.000072 0.000057 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129783643098E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=7.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.88D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.22D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032120 0.000023038 -0.000002752 2 6 -0.000004464 0.000014029 -0.000098056 3 6 0.000038151 0.000027726 -0.000042680 4 6 0.000086015 0.000059270 -0.000030306 5 6 0.000155226 0.000017125 0.000140860 6 6 0.000146788 -0.000031720 0.000138277 7 1 -0.000000656 0.000006465 -0.000002921 8 1 -0.000000165 0.000024389 -0.000023324 9 1 0.000008968 -0.000020999 0.000029399 10 1 0.000000569 -0.000009544 0.000032076 11 8 -0.000091797 0.000055694 -0.000077657 12 8 -0.000248373 -0.000105017 0.000142959 13 16 -0.000278193 -0.000117828 0.000000944 14 6 0.000050502 -0.000010414 -0.000144647 15 1 0.000004185 -0.000002442 -0.000008135 16 1 0.000025530 -0.000002404 -0.000038153 17 6 0.000060989 0.000062355 -0.000013726 18 1 0.000012133 0.000002912 -0.000000104 19 1 0.000002473 0.000007366 -0.000002055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278193 RMS 0.000078658 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 = 0.000000024 at pt 29 Maximum DWI gradient std dev = 0.058115293 at pt 101 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 = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 9.29916 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.546582 -1.209967 -0.287536 2 6 0 1.446619 -1.368928 0.473448 3 6 0 0.662186 -0.221439 0.960813 4 6 0 1.059382 1.125257 0.470536 5 6 0 2.309070 1.215579 -0.303664 6 6 0 3.004706 0.121339 -0.667912 7 1 0 3.128008 -2.059415 -0.643996 8 1 0 1.092504 -2.358222 0.763691 9 1 0 2.635652 2.218160 -0.580918 10 1 0 3.920459 0.187194 -1.252871 11 8 0 -1.881907 -1.452820 -1.281765 12 8 0 -2.376272 1.001553 -0.476848 13 16 0 -2.279965 -0.403131 -0.433397 14 6 0 0.316598 2.223815 0.685980 15 1 0 0.591719 3.206576 0.330764 16 1 0 -0.631800 2.217816 1.207402 17 6 0 -0.362428 -0.413140 1.810960 18 1 0 -0.948013 0.390884 2.232994 19 1 0 -0.648218 -1.385191 2.183717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.467086 1.472953 0.000000 4 C 2.870488 2.524068 1.487187 0.000000 5 C 2.437200 2.833267 2.525104 1.472842 0.000000 6 C 1.458403 2.439515 2.873612 2.467428 1.346828 7 H 1.089349 2.133664 3.468983 3.957717 3.392944 8 H 2.130237 1.090111 2.188578 3.495950 3.923179 9 H 3.441810 3.923351 3.496162 2.187377 1.090273 10 H 2.184369 3.394345 3.960269 3.469273 2.134279 11 O 4.545216 3.763894 3.608028 4.285816 5.063726 12 O 5.400106 4.597470 3.576983 3.566028 4.693424 13 S 4.895694 3.955067 3.260841 3.782103 4.867884 14 C 4.208494 3.772257 2.484800 1.343494 2.442515 15 H 4.869254 4.656871 3.486146 2.137787 2.704785 16 H 4.907815 4.209899 2.772214 2.144005 3.454927 17 C 3.674364 2.444405 1.345114 2.486955 3.776408 18 H 4.596519 3.453578 2.141524 2.770415 4.209910 19 H 4.042839 2.704372 2.137047 3.486150 4.657964 6 7 8 9 10 6 C 0.000000 7 H 2.184368 0.000000 8 H 3.442997 2.492818 0.000000 9 H 2.130827 4.306279 5.013238 0.000000 10 H 1.088631 2.458853 4.306158 2.495410 0.000000 11 O 5.170473 5.086645 3.721662 5.863073 6.029755 12 O 5.455842 6.300361 4.985924 5.158522 6.396422 13 S 5.315808 5.659840 4.077861 5.572811 6.282140 14 C 3.671424 5.293290 4.647918 2.642551 4.571082 15 H 4.042097 5.925671 5.604034 2.446588 4.764985 16 H 4.597412 5.988200 4.910218 3.724827 5.558726 17 C 4.215218 4.573857 2.645173 4.651161 5.300055 18 H 4.910387 5.558325 3.725607 4.909144 5.991224 19 H 4.872913 4.765546 2.448138 5.604565 5.929195 11 12 13 14 15 11 O 0.000000 12 O 2.629873 0.000000 13 S 1.407133 1.408652 0.000000 14 C 4.714138 3.177679 3.859533 0.000000 15 H 5.516253 3.784618 4.675521 1.080596 0.000000 16 H 4.607851 2.712780 3.504003 1.082301 1.800872 17 C 3.599264 3.360207 2.951981 2.946216 4.025385 18 H 4.077368 3.123472 3.084509 2.711481 3.730600 19 H 3.679148 3.970053 3.236716 4.024800 5.104430 16 17 18 19 16 H 0.000000 17 C 2.712707 0.000000 18 H 2.118846 1.080499 0.000000 19 H 3.732978 1.079587 1.801874 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5158518 0.6642181 0.5743010 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7657723949 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= 0.000439 0.000133 -0.000154 Rot= 1.000000 0.000041 0.000078 0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130189307004E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.86D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.21D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034644 0.000024853 0.000002674 2 6 0.000002474 0.000011902 -0.000098583 3 6 0.000034484 0.000023435 -0.000045497 4 6 0.000073821 0.000062835 -0.000036455 5 6 0.000141231 0.000018031 0.000140755 6 6 0.000143975 -0.000030357 0.000140101 7 1 0.000000418 0.000006202 -0.000002349 8 1 0.000001241 0.000024305 -0.000023268 9 1 0.000006695 -0.000020979 0.000029377 10 1 -0.000001782 -0.000009419 0.000033594 11 8 -0.000092439 0.000061142 -0.000071665 12 8 -0.000220648 -0.000095113 0.000149562 13 16 -0.000264029 -0.000105159 0.000010808 14 6 0.000038660 -0.000026390 -0.000157408 15 1 0.000002618 -0.000003102 -0.000009505 16 1 0.000028267 -0.000004533 -0.000041153 17 6 0.000056694 0.000053745 -0.000018072 18 1 0.000011225 0.000002312 -0.000000669 19 1 0.000002452 0.000006290 -0.000002245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264029 RMS 0.000075619 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 = 0.000000026 at pt 31 Maximum DWI gradient std dev = 0.064825780 at pt 101 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 = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 9.56477 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.550161 -1.210052 -0.287527 2 6 0 1.445461 -1.368239 0.466720 3 6 0 0.664622 -0.219584 0.957189 4 6 0 1.064846 1.126685 0.468163 5 6 0 2.322086 1.216493 -0.293863 6 6 0 3.016721 0.121369 -0.657367 7 1 0 3.129429 -2.060101 -0.646021 8 1 0 1.085012 -2.357413 0.749389 9 1 0 2.654663 2.219203 -0.563287 10 1 0 3.937806 0.186489 -1.233970 11 8 0 -1.887009 -1.450297 -1.286698 12 8 0 -2.388803 0.998106 -0.467716 13 16 0 -2.287733 -0.406414 -0.432569 14 6 0 0.318054 2.224443 0.673226 15 1 0 0.595597 3.206974 0.319323 16 1 0 -0.636348 2.217839 1.183765 17 6 0 -0.358326 -0.409450 1.809614 18 1 0 -0.940670 0.395782 2.233826 19 1 0 -0.646019 -1.381090 2.181907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346950 0.000000 3 C 2.466901 1.472982 0.000000 4 C 2.870116 2.523790 1.487201 0.000000 5 C 2.437249 2.833337 2.524804 1.472889 0.000000 6 C 1.458472 2.439541 2.873222 2.467244 1.346830 7 H 1.089335 2.133685 3.468869 3.957210 3.392917 8 H 2.130327 1.090087 2.188657 3.495487 3.923205 9 H 3.441911 3.923369 3.495682 2.187465 1.090240 10 H 2.184408 3.394305 3.959773 3.469167 2.134306 11 O 4.554617 3.766506 3.613931 4.293462 5.080745 12 O 5.413113 4.601558 3.582810 3.580515 4.719151 13 S 4.906332 3.958606 3.268445 3.794930 4.889120 14 C 4.207268 3.771081 2.484756 1.343437 2.442820 15 H 4.868132 4.655810 3.486107 2.137744 2.705323 16 H 4.906014 4.208091 2.772163 2.144006 3.455200 17 C 3.673998 2.444645 1.345028 2.486890 3.775304 18 H 4.595849 3.453702 2.141365 2.770177 4.208130 19 H 4.042639 2.704869 2.137010 3.486103 4.656879 6 7 8 9 10 6 C 0.000000 7 H 2.184408 0.000000 8 H 3.443083 2.493031 0.000000 9 H 2.130926 4.306354 5.013216 0.000000 10 H 1.088627 2.458927 4.306226 2.495636 0.000000 11 O 5.187750 5.093817 3.715025 5.883479 6.050645 12 O 5.479446 6.311521 4.980787 5.190063 6.424316 13 S 5.335384 5.667970 4.071710 5.598056 6.304848 14 C 3.670995 5.291649 4.646227 2.643621 4.570914 15 H 4.041872 5.924042 5.602400 2.448355 4.765124 16 H 4.596723 5.985813 4.907615 3.725982 5.558300 17 C 4.214108 4.573754 2.646103 4.649578 5.298613 18 H 4.908691 5.557930 3.726530 4.906641 5.989069 19 H 4.871809 4.765736 2.449854 5.602919 5.927644 11 12 13 14 15 11 O 0.000000 12 O 2.630058 0.000000 13 S 1.407056 1.408591 0.000000 14 C 4.712464 3.183193 3.864494 0.000000 15 H 5.516593 3.795414 4.683536 1.080576 0.000000 16 H 4.595929 2.699303 3.496615 1.082393 1.800926 17 C 3.606575 3.360101 2.958041 2.947246 4.026098 18 H 4.086276 3.123813 3.093180 2.713644 3.732056 19 H 3.684571 3.964639 3.237391 4.025596 5.105013 16 17 18 19 16 H 0.000000 17 C 2.715075 0.000000 18 H 2.124884 1.080500 0.000000 19 H 3.734791 1.079561 1.801884 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5206951 0.6609568 0.5713356 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6124159385 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= 0.000419 0.000108 -0.000182 Rot= 1.000000 0.000046 0.000083 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130582941921E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.40D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.85D-08 Max=6.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.20D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037110 0.000026079 0.000008108 2 6 0.000009384 0.000009976 -0.000098871 3 6 0.000031382 0.000019740 -0.000048267 4 6 0.000062513 0.000066534 -0.000042069 5 6 0.000128367 0.000018771 0.000140452 6 6 0.000141439 -0.000028383 0.000141833 7 1 0.000001399 0.000005845 -0.000001751 8 1 0.000002487 0.000023853 -0.000023069 9 1 0.000004721 -0.000020607 0.000029168 10 1 -0.000003946 -0.000009153 0.000034902 11 8 -0.000093392 0.000066063 -0.000066545 12 8 -0.000195883 -0.000086386 0.000155740 13 16 -0.000252051 -0.000093573 0.000019724 14 6 0.000029091 -0.000041487 -0.000168880 15 1 0.000001322 -0.000003757 -0.000010759 16 1 0.000030880 -0.000006524 -0.000043637 17 6 0.000052487 0.000045833 -0.000022427 18 1 0.000010268 0.000001877 -0.000001201 19 1 0.000002424 0.000005298 -0.000002451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252051 RMS 0.000073395 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 = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.070746663 at pt 101 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 = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 9.83039 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001464 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.557648 -1.160366 -0.210915 2 6 0 1.468695 -1.391589 0.562171 3 6 0 0.531098 -0.325707 0.897300 4 6 0 0.802544 1.003931 0.369986 5 6 0 1.974701 1.182697 -0.477596 6 6 0 2.819956 0.158198 -0.745798 7 1 0 3.261421 -1.956253 -0.455297 8 1 0 1.256416 -2.383541 0.959699 9 1 0 2.148829 2.180958 -0.880003 10 1 0 3.703313 0.290474 -1.366590 11 8 0 -1.773716 -1.370096 -1.137918 12 8 0 -1.710017 1.146750 -0.421286 13 16 0 -2.019356 -0.269592 -0.262533 14 6 0 -0.104769 2.022276 0.532850 15 1 0 -0.039694 2.945226 -0.031325 16 1 0 -0.842619 2.051416 1.328249 17 6 0 -0.648383 -0.611682 1.552358 18 1 0 -1.201880 0.136557 2.108414 19 1 0 -0.876595 -1.618987 1.877945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355339 0.000000 3 C 2.455952 1.458596 0.000000 4 C 2.846404 2.493833 1.455912 0.000000 5 C 2.429175 2.822075 2.499922 1.457499 0.000000 6 C 1.446898 2.436909 2.858812 2.455644 1.354986 7 H 1.090163 2.137277 3.455845 3.935715 3.392514 8 H 2.135345 1.089523 2.182811 3.468246 3.911497 9 H 3.432092 3.912230 3.472641 2.181823 1.090311 10 H 2.180153 3.397495 3.945608 3.455311 2.138802 11 O 4.434415 3.661146 3.247311 3.814039 4.582948 12 O 4.855925 4.185040 2.988210 2.638081 3.685324 13 S 4.663165 3.755731 2.802353 3.159915 4.255337 14 C 4.215550 3.759139 2.459711 1.373597 2.459693 15 H 4.861514 4.629842 3.447775 2.153844 2.713568 16 H 4.924062 4.217029 2.779124 2.173029 3.457317 17 C 3.699840 2.463888 1.379151 2.472528 3.771084 18 H 4.603840 3.443554 2.164185 2.791448 4.227590 19 H 4.045701 2.698770 2.148450 3.460223 4.639816 6 7 8 9 10 6 C 0.000000 7 H 2.179491 0.000000 8 H 3.437123 2.490950 0.000000 9 H 2.135411 4.305200 5.001556 0.000000 10 H 1.087750 2.464448 4.306888 2.495419 0.000000 11 O 4.857084 5.114896 3.822142 5.297440 5.727795 12 O 4.647924 5.860459 4.813502 4.021282 5.561560 13 S 4.882160 5.546944 4.085746 4.874448 5.855045 14 C 3.696450 5.304372 4.631010 2.664590 4.594399 15 H 4.056550 5.924661 5.572952 2.468602 4.779199 16 H 4.615236 6.007128 4.920430 3.720474 5.570330 17 C 4.231265 4.596207 2.668144 4.641079 5.317085 18 H 4.931749 5.556395 3.703196 4.933302 6.013340 19 H 4.868973 4.762452 2.444884 5.585611 5.928626 11 12 13 14 15 11 O 0.000000 12 O 2.617659 0.000000 13 S 1.427497 1.458396 0.000000 14 C 4.133406 2.062460 3.090460 0.000000 15 H 4.780521 2.485269 3.782535 1.083681 0.000000 16 H 4.319221 2.152132 3.049980 1.085325 1.814394 17 C 3.013163 2.848582 2.300092 2.876221 3.940830 18 H 3.624317 2.770934 2.540594 2.691094 3.717227 19 H 3.156296 3.691931 2.776403 3.957751 5.017743 16 17 18 19 16 H 0.000000 17 C 2.679560 0.000000 18 H 2.098668 1.084167 0.000000 19 H 3.711492 1.082936 1.800239 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6663845 0.8141113 0.6909653 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4284556443 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= -0.018722 -0.009107 -0.006765 Rot= 0.999990 0.002503 -0.001692 -0.003144 Ang= 0.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.558010021189E-02 A.U. after 18 cycles NFock= 17 Conv=0.76D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=9.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.16D-04 Max=4.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.76D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.36D-06 Max=9.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.27D-06 Max=2.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.46D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.55D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.00D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.96D-09 Max=4.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000148374 0.000237950 -0.000064068 2 6 -0.000203026 0.000174362 0.000191925 3 6 0.000357797 0.000150959 -0.000569021 4 6 0.000165342 -0.000785013 -0.000290930 5 6 -0.000410233 0.000045856 0.000202247 6 6 0.000026888 -0.000194337 0.000126789 7 1 -0.000001478 0.000005470 0.000007648 8 1 -0.000001273 0.000008666 0.000005908 9 1 -0.000022975 -0.000003613 0.000007389 10 1 -0.000003171 0.000014438 0.000013540 11 8 0.000262278 0.000299627 0.000123605 12 8 0.002419922 0.001287634 0.001133614 13 16 0.001193786 -0.000238960 0.001941694 14 6 -0.002414949 -0.000866017 -0.001281394 15 1 -0.000157313 -0.000118095 -0.000119270 16 1 0.000188048 0.000065751 0.000012982 17 6 -0.001608834 0.000013074 -0.001418023 18 1 0.000099715 -0.000088570 0.000046219 19 1 -0.000038897 -0.000009183 -0.000070854 ------------------------------------------------------------------- Cartesian Forces: Max 0.002419922 RMS 0.000711176 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 = 0.000003478 at pt 40 Maximum DWI gradient std dev = 0.077388555 at pt 40 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 0.26568 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.558298 -1.159004 -0.210971 2 6 0 1.467943 -1.390299 0.563216 3 6 0 0.531924 -0.325122 0.893739 4 6 0 0.801729 0.999513 0.367804 5 6 0 1.972221 1.182506 -0.476333 6 6 0 2.819916 0.157570 -0.744816 7 1 0 3.261257 -1.955937 -0.454523 8 1 0 1.256218 -2.382384 0.960444 9 1 0 2.146595 2.180670 -0.878657 10 1 0 3.703157 0.292134 -1.365162 11 8 0 -1.771981 -1.368202 -1.137192 12 8 0 -1.694353 1.153376 -0.413425 13 16 0 -2.015277 -0.269425 -0.256143 14 6 0 -0.122765 2.013131 0.521134 15 1 0 -0.060460 2.932544 -0.049873 16 1 0 -0.837529 2.053410 1.337658 17 6 0 -0.660095 -0.611462 1.538961 18 1 0 -1.198079 0.134355 2.113681 19 1 0 -0.882730 -1.619373 1.867391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357106 0.000000 3 C 2.453963 1.456014 0.000000 4 C 2.842483 2.488619 1.450539 0.000000 5 C 2.428286 2.820333 2.494894 1.454683 0.000000 6 C 1.444577 2.436119 2.855305 2.453542 1.356895 7 H 1.090216 2.138157 3.453494 3.931944 3.392921 8 H 2.136419 1.089427 2.182058 3.463382 3.909658 9 H 3.430558 3.910420 3.468076 2.181161 1.090231 10 H 2.179142 3.397853 3.942126 3.452802 2.139841 11 O 4.433166 3.659095 3.243559 3.807239 4.578416 12 O 4.844907 4.174233 2.975054 2.620003 3.667229 13 S 4.659505 3.749737 2.795276 3.151990 4.249321 14 C 4.217406 3.757054 2.456600 1.380442 2.464516 15 H 4.860516 4.625891 3.442923 2.157414 2.715933 16 H 4.924378 4.215933 2.780267 2.176806 3.455970 17 C 3.704068 2.467227 1.385356 2.470583 3.769458 18 H 4.602951 3.440376 2.166169 2.792099 4.225825 19 H 4.046258 2.697965 2.150425 3.456114 4.636195 6 7 8 9 10 6 C 0.000000 7 H 2.178523 0.000000 8 H 3.435758 2.490817 0.000000 9 H 2.136401 4.305099 4.999653 0.000000 10 H 1.087682 2.465433 4.306855 2.495223 0.000000 11 O 4.854633 5.113213 3.820815 5.293068 5.725890 12 O 4.634660 5.850434 4.805724 4.003081 5.548031 13 S 4.878547 5.543058 4.080118 4.869464 5.851988 14 C 3.702041 5.306318 4.627650 2.671606 4.599741 15 H 4.059556 5.924086 5.568020 2.474529 4.781900 16 H 4.616039 6.007231 4.919587 3.719307 5.570023 17 C 4.232910 4.599847 2.672658 4.638792 5.318683 18 H 4.931109 5.554338 3.699663 4.932377 6.012434 19 H 4.867314 4.762057 2.445371 5.581928 5.927362 11 12 13 14 15 11 O 0.000000 12 O 2.624542 0.000000 13 S 1.429249 1.467001 0.000000 14 C 4.111371 2.020512 3.065261 0.000000 15 H 4.754786 2.442789 3.757189 1.084090 0.000000 16 H 4.324987 2.147208 3.053336 1.085920 1.817128 17 C 2.995119 2.827747 2.275062 2.865866 3.929878 18 H 3.627012 2.769649 2.539078 2.687435 3.715509 19 H 3.143465 3.680895 2.759423 3.947789 5.007193 16 17 18 19 16 H 0.000000 17 C 2.678349 0.000000 18 H 2.101186 1.084423 0.000000 19 H 3.711064 1.083197 1.798795 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6746302 0.8172193 0.6928594 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7614534852 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= -0.000218 -0.000117 -0.000105 Rot= 1.000000 0.000021 0.000001 -0.000034 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.620481035861E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=9.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.47D-04 Max=5.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.09D-05 Max=9.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.79D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.73D-06 Max=9.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.45D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.28D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.57D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.38D-08 Max=3.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.78D-09 Max=5.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000292346 0.000485641 -0.000111652 2 6 -0.000358850 0.000409140 0.000397943 3 6 0.000607014 0.000240484 -0.001199704 4 6 0.000143592 -0.001576767 -0.000676567 5 6 -0.000834214 0.000042843 0.000468289 6 6 0.000044258 -0.000358480 0.000291798 7 1 -0.000006962 0.000008703 0.000014748 8 1 -0.000005652 0.000023855 0.000013831 9 1 -0.000051755 -0.000007615 0.000027411 10 1 -0.000005784 0.000036327 0.000029586 11 8 0.000644605 0.000668914 0.000281351 12 8 0.005986681 0.003002684 0.002956409 13 16 0.002926905 -0.000326264 0.004748004 14 6 -0.005658438 -0.002423495 -0.003251888 15 1 -0.000436556 -0.000272811 -0.000374114 16 1 0.000307387 0.000101222 0.000106163 17 6 -0.003644609 0.000088983 -0.003617553 18 1 0.000171231 -0.000135280 0.000109575 19 1 -0.000121198 -0.000008084 -0.000213630 ------------------------------------------------------------------- Cartesian Forces: Max 0.005986681 RMS 0.001716782 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 = 0.000004405 at pt 68 Maximum DWI gradient std dev = 0.039554939 at pt 20 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 = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 0.53130 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.559097 -1.157544 -0.211209 2 6 0 1.467098 -1.388923 0.564379 3 6 0 0.533361 -0.324416 0.890025 4 6 0 0.801511 0.994794 0.365648 5 6 0 1.969789 1.182421 -0.474807 6 6 0 2.819984 0.156640 -0.743848 7 1 0 3.260921 -1.955774 -0.454006 8 1 0 1.255913 -2.381265 0.960971 9 1 0 2.144542 2.180325 -0.877366 10 1 0 3.702868 0.293647 -1.364065 11 8 0 -1.770293 -1.366712 -1.136591 12 8 0 -1.678849 1.161020 -0.405585 13 16 0 -2.011540 -0.269660 -0.250011 14 6 0 -0.141387 2.004072 0.509445 15 1 0 -0.079183 2.920962 -0.066576 16 1 0 -0.830784 2.056769 1.347598 17 6 0 -0.671896 -0.611058 1.526019 18 1 0 -1.193105 0.131871 2.120052 19 1 0 -0.887732 -1.619487 1.858317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359240 0.000000 3 C 2.451617 1.452958 0.000000 4 C 2.838033 2.482863 1.444711 0.000000 5 C 2.427387 2.818585 2.489307 1.451358 0.000000 6 C 1.441820 2.435267 2.851245 2.451064 1.359207 7 H 1.090265 2.139212 3.450700 3.927643 3.393483 8 H 2.137706 1.089324 2.181225 3.458130 3.907805 9 H 3.428847 3.908592 3.463135 2.180436 1.090140 10 H 2.177899 3.398324 3.938108 3.449838 2.141089 11 O 4.432122 3.657116 3.240428 3.801001 4.574304 12 O 4.834636 4.164136 2.962937 2.602810 3.649357 13 S 4.656240 3.743916 2.789122 3.145018 4.243825 14 C 4.219925 3.755351 2.453972 1.388660 2.470005 15 H 4.859594 4.622143 3.438426 2.161612 2.717989 16 H 4.924731 4.215031 2.782140 2.180918 3.453817 17 C 3.708898 2.470854 1.392586 2.469039 3.768073 18 H 4.601781 3.436512 2.168375 2.793038 4.223842 19 H 4.046846 2.696787 2.152744 3.451966 4.632449 6 7 8 9 10 6 C 0.000000 7 H 2.177321 0.000000 8 H 3.434194 2.490634 0.000000 9 H 2.137604 4.304980 4.997724 0.000000 10 H 1.087623 2.466459 4.306801 2.494956 0.000000 11 O 4.852369 5.111363 3.819294 5.289102 5.723987 12 O 4.621980 5.841068 4.798759 3.984957 5.534790 13 S 4.875369 5.539263 4.074507 4.865081 5.849178 14 C 3.708566 5.308890 4.624663 2.679511 4.605853 15 H 4.062677 5.923593 5.563448 2.480096 4.784367 16 H 4.616572 6.007356 4.919342 3.717297 5.569175 17 C 4.234959 4.603890 2.677566 4.636853 5.320680 18 H 4.930255 5.551791 3.695539 4.931589 6.011305 19 H 4.865496 4.761433 2.445557 5.578281 5.925997 11 12 13 14 15 11 O 0.000000 12 O 2.632900 0.000000 13 S 1.430996 1.477068 0.000000 14 C 4.089616 1.977829 3.040411 0.000000 15 H 4.731695 2.402344 3.734665 1.084600 0.000000 16 H 4.332908 2.143649 3.059217 1.086529 1.819786 17 C 2.977748 2.808079 2.250662 2.855481 3.919546 18 H 3.631063 2.770187 2.539342 2.684269 3.714996 19 H 3.132457 3.671830 2.744089 3.937851 4.997464 16 17 18 19 16 H 0.000000 17 C 2.678504 0.000000 18 H 2.105515 1.084656 0.000000 19 H 3.711999 1.083483 1.796946 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6823453 0.8201476 0.6945902 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0688050099 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= -0.000157 -0.000094 -0.000060 Rot= 1.000000 0.000016 -0.000009 -0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.746600909986E-02 A.U. after 16 cycles NFock= 15 Conv=0.56D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.75D-04 Max=5.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.42D-05 Max=1.01D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.73D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.72D-06 Max=9.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.47D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.02D-07 Max=7.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.60D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.68D-08 Max=4.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.56D-09 Max=7.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000529068 0.000842437 -0.000224851 2 6 -0.000576633 0.000760132 0.000707018 3 6 0.001081099 0.000370963 -0.002074116 4 6 0.000247554 -0.002680797 -0.001198372 5 6 -0.001371126 0.000058147 0.000916599 6 6 0.000095886 -0.000664634 0.000510765 7 1 -0.000019444 0.000008020 0.000017430 8 1 -0.000013866 0.000045132 0.000019542 9 1 -0.000087172 -0.000015587 0.000053465 10 1 -0.000014110 0.000062294 0.000040254 11 8 0.001156358 0.000963823 0.000421186 12 8 0.010797946 0.005810064 0.005435524 13 16 0.004948690 -0.000776546 0.008350776 14 6 -0.010225187 -0.004577306 -0.005968072 15 1 -0.000760018 -0.000468426 -0.000661516 16 1 0.000487791 0.000189230 0.000279127 17 6 -0.006373196 0.000264353 -0.006503855 18 1 0.000293085 -0.000189485 0.000243113 19 1 -0.000196726 -0.000001816 -0.000364015 ------------------------------------------------------------------- Cartesian Forces: Max 0.010797946 RMS 0.003087658 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 = 0.000004740 at pt 68 Maximum DWI gradient std dev = 0.017394559 at pt 11 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 0.79696 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.560042 -1.156000 -0.211605 2 6 0 1.466166 -1.387491 0.565658 3 6 0 0.535298 -0.323713 0.886205 4 6 0 0.801808 0.989895 0.363449 5 6 0 1.967395 1.182457 -0.473054 6 6 0 2.820146 0.155438 -0.742890 7 1 0 3.260444 -1.955742 -0.453703 8 1 0 1.255568 -2.380207 0.961336 9 1 0 2.142656 2.179949 -0.876141 10 1 0 3.702461 0.295036 -1.363267 11 8 0 -1.768640 -1.365546 -1.136084 12 8 0 -1.663479 1.169555 -0.397785 13 16 0 -2.008130 -0.270248 -0.244120 14 6 0 -0.160533 1.995115 0.497813 15 1 0 -0.096091 2.910453 -0.081564 16 1 0 -0.822626 2.061245 1.357637 17 6 0 -0.683687 -0.610526 1.513573 18 1 0 -1.187263 0.129146 2.127067 19 1 0 -0.891867 -1.619418 1.850417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361723 0.000000 3 C 2.448974 1.449444 0.000000 4 C 2.833185 2.476736 1.438704 0.000000 5 C 2.426514 2.816875 2.483352 1.447553 0.000000 6 C 1.438675 2.434376 2.846764 2.448263 1.361897 7 H 1.090303 2.140430 3.447504 3.922933 3.394207 8 H 2.139188 1.089219 2.180275 3.452674 3.905989 9 H 3.427006 3.906795 3.458003 2.179606 1.090039 10 H 2.176455 3.398921 3.933688 3.446472 2.142534 11 O 4.431259 3.655185 3.237777 3.795248 4.570546 12 O 4.825038 4.154681 2.951796 2.586386 3.631677 13 S 4.653365 3.738275 2.783796 3.138926 4.238816 14 C 4.223071 3.754034 2.451937 1.398078 2.476100 15 H 4.858806 4.618643 3.434394 2.166288 2.719781 16 H 4.925000 4.214211 2.784642 2.185174 3.450784 17 C 3.714237 2.474689 1.400635 2.467961 3.766924 18 H 4.600356 3.432036 2.170723 2.794216 4.221606 19 H 4.047513 2.695313 2.155309 3.447916 4.628650 6 7 8 9 10 6 C 0.000000 7 H 2.175907 0.000000 8 H 3.432460 2.490388 0.000000 9 H 2.139017 4.304862 4.995825 0.000000 10 H 1.087583 2.467527 4.306738 2.494630 0.000000 11 O 4.850252 5.109370 3.817662 5.285484 5.722071 12 O 4.609818 5.832291 4.792582 3.966911 5.521798 13 S 4.872599 5.535583 4.069001 4.861269 5.846614 14 C 3.715939 5.312037 4.622081 2.688232 4.612658 15 H 4.065944 5.923231 5.559290 2.485353 4.786666 16 H 4.616719 6.007378 4.919597 3.714398 5.567695 17 C 4.237354 4.608248 2.682805 4.635267 5.323021 18 H 4.929165 5.548804 3.690962 4.930863 6.009938 19 H 4.863578 4.760647 2.445555 5.574732 5.924589 11 12 13 14 15 11 O 0.000000 12 O 2.642513 0.000000 13 S 1.432701 1.488432 0.000000 14 C 4.068128 1.934552 3.015949 0.000000 15 H 4.711008 2.363774 3.714724 1.085207 0.000000 16 H 4.342405 2.140946 3.067068 1.087216 1.822171 17 C 2.961057 2.789618 2.226976 2.845141 3.909863 18 H 3.635967 2.772022 2.540840 2.681507 3.715424 19 H 3.122879 3.664446 2.730090 3.928007 4.988541 16 17 18 19 16 H 0.000000 17 C 2.679922 0.000000 18 H 2.111395 1.084933 0.000000 19 H 3.714150 1.083820 1.794790 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6895427 0.8229070 0.6961656 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3534923786 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= -0.000107 -0.000074 -0.000028 Rot= 1.000000 0.000013 -0.000016 -0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.955283314323E-02 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.93D-04 Max=6.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.77D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=8.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.40D-06 Max=2.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.36D-07 Max=8.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.71D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.27D-08 Max=5.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.69D-09 Max=9.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000878484 0.001314334 -0.000410520 2 6 -0.000866466 0.001201864 0.001131209 3 6 0.001802039 0.000461094 -0.003169065 4 6 0.000520424 -0.004034178 -0.001891508 5 6 -0.002009964 0.000126863 0.001546177 6 6 0.000188822 -0.001136349 0.000785856 7 1 -0.000039294 0.000002974 0.000014785 8 1 -0.000024270 0.000068309 0.000020776 9 1 -0.000127011 -0.000026913 0.000081098 10 1 -0.000029180 0.000091168 0.000043541 11 8 0.001786478 0.001164942 0.000541192 12 8 0.016713121 0.009823380 0.008464760 13 16 0.007096162 -0.001735164 0.012603217 14 6 -0.016056869 -0.007236913 -0.009340968 15 1 -0.001091919 -0.000677146 -0.000950083 16 1 0.000750519 0.000340016 0.000497649 17 6 -0.009693058 0.000506144 -0.009884184 18 1 0.000465175 -0.000262095 0.000429782 19 1 -0.000263197 0.000007670 -0.000513713 ------------------------------------------------------------------- Cartesian Forces: Max 0.016713121 RMS 0.004787358 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 = 0.000003859 at pt 69 Maximum DWI gradient std dev = 0.009318339 at pt 15 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 1.06265 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.561116 -1.154397 -0.212115 2 6 0 1.465165 -1.386034 0.567034 3 6 0 0.537554 -0.323156 0.882350 4 6 0 0.802464 0.984996 0.361145 5 6 0 1.965039 1.182613 -0.471125 6 6 0 2.820383 0.154026 -0.741930 7 1 0 3.259856 -1.955812 -0.453564 8 1 0 1.255226 -2.379236 0.961569 9 1 0 2.140900 2.179560 -0.875002 10 1 0 3.701955 0.296333 -1.362724 11 8 0 -1.767002 -1.364620 -1.135644 12 8 0 -1.648202 1.178859 -0.390032 13 16 0 -2.004998 -0.271132 -0.238414 14 6 0 -0.180078 1.986207 0.486219 15 1 0 -0.111425 2.900896 -0.095034 16 1 0 -0.813315 2.066599 1.367311 17 6 0 -0.695361 -0.609925 1.501586 18 1 0 -1.180888 0.126196 2.134273 19 1 0 -0.895424 -1.619266 1.843312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364491 0.000000 3 C 2.446143 1.445543 0.000000 4 C 2.828159 2.470495 1.432862 0.000000 5 C 2.425698 2.815244 2.477287 1.443367 0.000000 6 C 1.435233 2.433472 2.842058 2.445257 1.364896 7 H 1.090322 2.141770 3.444003 3.918019 3.395081 8 H 2.140821 1.089120 2.179172 3.447253 3.904257 9 H 3.425094 3.905066 3.452911 2.178636 1.089929 10 H 2.174864 3.399640 3.929066 3.442823 2.144136 11 O 4.430542 3.653283 3.235418 3.789885 4.567068 12 O 4.816025 4.145806 2.941520 2.570528 3.614153 13 S 4.650833 3.732799 2.779100 3.133556 4.234233 14 C 4.226725 3.753047 2.450525 1.408352 2.482700 15 H 4.858146 4.615381 3.430884 2.171167 2.721331 16 H 4.925057 4.213383 2.787646 2.189287 3.446815 17 C 3.719928 2.478630 1.409173 2.467358 3.765968 18 H 4.598701 3.427051 2.173079 2.795569 4.219121 19 H 4.048278 2.693634 2.157957 3.444100 4.624868 6 7 8 9 10 6 C 0.000000 7 H 2.174329 0.000000 8 H 3.430604 2.490066 0.000000 9 H 2.140605 4.304761 4.993999 0.000000 10 H 1.087569 2.468640 4.306680 2.494255 0.000000 11 O 4.848236 5.107254 3.815967 5.282125 5.720124 12 O 4.598083 5.824022 4.787145 3.948911 5.509008 13 S 4.870173 5.532009 4.063634 4.857943 5.844263 14 C 3.723976 5.315623 4.619864 2.697638 4.620005 15 H 4.069308 5.922980 5.555532 2.490311 4.788805 16 H 4.616340 6.007171 4.920258 3.710542 5.565483 17 C 4.239981 4.612782 2.688283 4.633980 5.325595 18 H 4.927828 5.545436 3.686065 4.930144 6.008335 19 H 4.861611 4.759753 2.445469 5.571317 5.923182 11 12 13 14 15 11 O 0.000000 12 O 2.653175 0.000000 13 S 1.434357 1.500921 0.000000 14 C 4.046827 1.890772 2.991823 0.000000 15 H 4.692380 2.326826 3.697017 1.085921 0.000000 16 H 4.352880 2.138545 3.076272 1.088015 1.824049 17 C 2.944989 2.772340 2.203981 2.834852 3.900774 18 H 3.641211 2.774635 2.542966 2.679057 3.716520 19 H 3.114269 3.658415 2.717022 3.918272 4.980332 16 17 18 19 16 H 0.000000 17 C 2.682485 0.000000 18 H 2.118609 1.085313 0.000000 19 H 3.717381 1.084238 1.792425 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6962727 0.8255262 0.6976043 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6204488330 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= -0.000067 -0.000058 -0.000012 Rot= 1.000000 0.000010 -0.000020 -0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126044439148E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=7.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.94D-04 Max=6.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=9.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.50D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.29D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.52D-07 Max=7.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.66D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.94D-08 Max=6.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=9.98D-09 Max=1.12D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.97D-09 Max=1.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001317882 0.001847604 -0.000636643 2 6 -0.001197261 0.001668574 0.001635994 3 6 0.002623597 0.000381702 -0.004350744 4 6 0.000878609 -0.005398914 -0.002762488 5 6 -0.002684943 0.000265525 0.002293051 6 6 0.000314534 -0.001715985 0.001102007 7 1 -0.000063907 -0.000006108 0.000007805 8 1 -0.000032280 0.000088308 0.000018114 9 1 -0.000167031 -0.000038790 0.000106544 10 1 -0.000050010 0.000121422 0.000039558 11 8 0.002494821 0.001309114 0.000657080 12 8 0.023218216 0.014704468 0.011764579 13 16 0.009180731 -0.003114824 0.017166890 14 6 -0.022608556 -0.010198107 -0.013080438 15 1 -0.001398741 -0.000872894 -0.001209366 16 1 0.001069146 0.000535030 0.000705269 17 6 -0.013222661 0.000758895 -0.013413627 18 1 0.000656544 -0.000350030 0.000621364 19 1 -0.000328692 0.000015011 -0.000664947 ------------------------------------------------------------------- Cartesian Forces: Max 0.023218216 RMS 0.006665943 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 = 0.000001568 at pt 71 Maximum DWI gradient std dev = 0.005945451 at pt 12 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 1.32835 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.562294 -1.152769 -0.212684 2 6 0 1.464135 -1.384590 0.568482 3 6 0 0.539910 -0.322872 0.878532 4 6 0 0.803277 0.980282 0.358681 5 6 0 1.962736 1.182878 -0.469075 6 6 0 2.820672 0.152485 -0.740956 7 1 0 3.259189 -1.955959 -0.453538 8 1 0 1.254931 -2.378369 0.961709 9 1 0 2.139243 2.179180 -0.873946 10 1 0 3.701368 0.297579 -1.362376 11 8 0 -1.765355 -1.363839 -1.135239 12 8 0 -1.632967 1.188791 -0.382316 13 16 0 -2.002075 -0.272239 -0.232818 14 6 0 -0.199887 1.977245 0.474619 15 1 0 -0.125488 2.892098 -0.107248 16 1 0 -0.803163 2.072559 1.376188 17 6 0 -0.706820 -0.609300 1.489958 18 1 0 -1.174332 0.123049 2.141228 19 1 0 -0.898719 -1.619116 1.836594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367449 0.000000 3 C 2.443260 1.441377 0.000000 4 C 2.823208 2.464421 1.427521 0.000000 5 C 2.424965 2.813720 2.471389 1.438948 0.000000 6 C 1.431614 2.432576 2.837355 2.442198 1.368095 7 H 1.090315 2.143177 3.440329 3.913146 3.396076 8 H 2.142544 1.089032 2.177898 3.442117 3.902642 9 H 3.423174 3.903438 3.448088 2.177506 1.089813 10 H 2.173198 3.400458 3.924467 3.439048 2.145829 11 O 4.429921 3.651397 3.233130 3.784781 4.563793 12 O 4.807483 4.137432 2.931937 2.554963 3.596754 13 S 4.648570 3.727468 2.774770 3.128687 4.230001 14 C 4.230723 3.752294 2.449690 1.419054 2.489682 15 H 4.857596 4.612328 3.427907 2.175945 2.722688 16 H 4.924790 4.212471 2.790985 2.192952 3.441907 17 C 3.725782 2.482587 1.417821 2.467175 3.765135 18 H 4.596846 3.421698 2.175287 2.797009 4.216411 19 H 4.049152 2.691875 2.160506 3.440623 4.621170 6 7 8 9 10 6 C 0.000000 7 H 2.172658 0.000000 8 H 3.428679 2.489660 0.000000 9 H 2.142317 4.304694 4.992283 0.000000 10 H 1.087584 2.469806 4.306637 2.493836 0.000000 11 O 4.846271 5.105033 3.814261 5.278934 5.718125 12 O 4.586660 5.816159 4.782362 3.930920 5.496353 13 S 4.868006 5.528520 4.058420 4.854999 5.842076 14 C 3.732445 5.319471 4.617913 2.707570 4.627701 15 H 4.072705 5.922804 5.552121 2.495012 4.790793 16 H 4.615318 6.006626 4.921210 3.705702 5.562471 17 C 4.242699 4.617347 2.693904 4.632897 5.328260 18 H 4.926247 5.541768 3.680989 4.929375 6.006509 19 H 4.859651 4.758820 2.445424 5.568060 5.921818 11 12 13 14 15 11 O 0.000000 12 O 2.664647 0.000000 13 S 1.435964 1.514331 0.000000 14 C 4.025565 1.846541 2.967916 0.000000 15 H 4.675353 2.291158 3.681083 1.086766 0.000000 16 H 4.363704 2.135873 3.086158 1.088969 1.825231 17 C 2.929417 2.756136 2.181571 2.824555 3.892146 18 H 3.646283 2.777486 2.545095 2.676784 3.717977 19 H 3.106126 3.653358 2.704430 3.908600 4.972671 16 17 18 19 16 H 0.000000 17 C 2.686000 0.000000 18 H 2.126886 1.085844 0.000000 19 H 3.721501 1.084763 1.789945 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7026331 0.8280451 0.6989344 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8763745561 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= -0.000041 -0.000048 -0.000010 Rot= 1.000000 0.000008 -0.000023 -0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.166523996584E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.99D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.80D-04 Max=6.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.97D-05 Max=9.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.44D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.61D-06 Max=6.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=5.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=2.05D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.25D-08 Max=7.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.95D-09 Max=1.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001781797 0.002344276 -0.000838350 2 6 -0.001496752 0.002068746 0.002145908 3 6 0.003279497 0.000035109 -0.005424449 4 6 0.001125057 -0.006456991 -0.003761309 5 6 -0.003287307 0.000460158 0.003039779 6 6 0.000448718 -0.002274689 0.001429929 7 1 -0.000088515 -0.000017676 -0.000000948 8 1 -0.000032851 0.000100463 0.000014028 9 1 -0.000202068 -0.000047503 0.000127402 10 1 -0.000073772 0.000151277 0.000031091 11 8 0.003221564 0.001462907 0.000786479 12 8 0.029525582 0.019768960 0.014928864 13 16 0.011040541 -0.004645312 0.021611789 14 6 -0.028974551 -0.013186096 -0.016749321 15 1 -0.001648691 -0.001034778 -0.001413665 16 1 0.001389819 0.000734112 0.000835266 17 6 -0.016426627 0.000964848 -0.016698539 18 1 0.000822382 -0.000443466 0.000758561 19 1 -0.000403823 0.000015655 -0.000822516 ------------------------------------------------------------------- Cartesian Forces: Max 0.029525582 RMS 0.008490946 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 = 0.000003301 at pt 27 Maximum DWI gradient std dev = 0.004624477 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 1.59406 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.563547 -1.151154 -0.213259 2 6 0 1.463117 -1.383195 0.569976 3 6 0 0.542160 -0.322944 0.874798 4 6 0 0.804043 0.975895 0.356015 5 6 0 1.960506 1.183235 -0.466951 6 6 0 2.820993 0.150901 -0.739957 7 1 0 3.258475 -1.956162 -0.453581 8 1 0 1.254725 -2.377616 0.961799 9 1 0 2.137660 2.178830 -0.872950 10 1 0 3.700716 0.298811 -1.362162 11 8 0 -1.763673 -1.363111 -1.134839 12 8 0 -1.617729 1.199210 -0.374624 13 16 0 -1.999285 -0.273499 -0.227247 14 6 0 -0.219831 1.968120 0.462964 15 1 0 -0.138555 2.883864 -0.118471 16 1 0 -0.792491 2.078852 1.383917 17 6 0 -0.718001 -0.608688 1.478560 18 1 0 -1.167901 0.119734 2.147567 19 1 0 -0.902032 -1.619030 1.829901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370492 0.000000 3 C 2.440451 1.437084 0.000000 4 C 2.818557 2.458753 1.422920 0.000000 5 C 2.424333 2.812326 2.465881 1.434457 0.000000 6 C 1.427948 2.431708 2.832850 2.439232 1.371380 7 H 1.090284 2.144591 3.436620 3.908534 3.397163 8 H 2.144291 1.088955 2.176464 3.437459 3.901168 9 H 3.421310 3.901931 3.443706 2.176221 1.089691 10 H 2.171527 3.401346 3.920082 3.435300 2.147543 11 O 4.429341 3.649516 3.230704 3.779783 4.560642 12 O 4.799304 4.129491 2.922863 2.539426 3.579462 13 S 4.646494 3.722259 2.770539 3.124072 4.226047 14 C 4.234895 3.751677 2.449328 1.429778 2.496928 15 H 4.857129 4.609458 3.425430 2.180360 2.723900 16 H 4.924114 4.211418 2.794480 2.195909 3.436107 17 C 3.731632 2.486495 1.426249 2.467313 3.764359 18 H 4.594818 3.416115 2.177203 2.798434 4.213510 19 H 4.050141 2.690159 2.162811 3.437538 4.617612 6 7 8 9 10 6 C 0.000000 7 H 2.170971 0.000000 8 H 3.426742 2.489164 0.000000 9 H 2.144090 4.304678 4.990699 0.000000 10 H 1.087626 2.471032 4.306614 2.493379 0.000000 11 O 4.844308 5.102724 3.812589 5.275825 5.716048 12 O 4.575442 5.808612 4.778148 3.912919 5.483777 13 S 4.866011 5.525090 4.053359 4.852336 5.839998 14 C 3.741110 5.323406 4.616121 2.717872 4.635553 15 H 4.076058 5.922665 5.548998 2.499493 4.792625 16 H 4.613577 6.005669 4.922335 3.699896 5.558633 17 C 4.245382 4.621819 2.699592 4.631917 5.330883 18 H 4.924432 5.537880 3.675856 4.928502 6.004473 19 H 4.857750 4.757916 2.445538 5.564968 5.920529 11 12 13 14 15 11 O 0.000000 12 O 2.676698 0.000000 13 S 1.437529 1.528455 0.000000 14 C 4.004188 1.801914 2.944096 0.000000 15 H 4.659485 2.256464 3.666481 1.087777 0.000000 16 H 4.374293 2.132429 3.096087 1.090118 1.825608 17 C 2.914178 2.740857 2.159587 2.814170 3.883836 18 H 3.650747 2.780118 2.546678 2.674557 3.719529 19 H 3.098000 3.648922 2.691891 3.898918 4.965391 16 17 18 19 16 H 0.000000 17 C 2.690238 0.000000 18 H 2.135940 1.086544 0.000000 19 H 3.726290 1.085402 1.787427 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7087417 0.8305052 0.7001852 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1281652561 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= -0.000025 -0.000042 -0.000022 Rot= 1.000000 0.000007 -0.000023 -0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.215985163489E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=6.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=5.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.81D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.23D-06 Max=2.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.36D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=2.16D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=5.16D-08 Max=6.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.03D-08 Max=9.52D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.88D-09 Max=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002194399 0.002712582 -0.000951317 2 6 -0.001690970 0.002323457 0.002580439 3 6 0.003542590 -0.000573003 -0.006243221 4 6 0.001071905 -0.007000048 -0.004795934 5 6 -0.003720696 0.000676398 0.003667205 6 6 0.000564096 -0.002678865 0.001739427 7 1 -0.000107974 -0.000029363 -0.000008308 8 1 -0.000022744 0.000102406 0.000011878 9 1 -0.000227872 -0.000050080 0.000143487 10 1 -0.000096763 0.000179090 0.000022488 11 8 0.003908395 0.001694952 0.000944551 12 8 0.034834727 0.024261451 0.017550609 13 16 0.012584680 -0.006020658 0.025566549 14 6 -0.034236076 -0.015899563 -0.019908136 15 1 -0.001817104 -0.001149478 -0.001547869 16 1 0.001654280 0.000894962 0.000844825 17 6 -0.018865485 0.001079127 -0.019431994 18 1 0.000925063 -0.000530421 0.000801625 19 1 -0.000494450 0.000007053 -0.000986304 ------------------------------------------------------------------- Cartesian Forces: Max 0.034834727 RMS 0.010034155 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 = 0.000005441 at pt 28 Maximum DWI gradient std dev = 0.003864043 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 1.85978 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.564849 -1.149580 -0.213795 2 6 0 1.462149 -1.381879 0.571496 3 6 0 0.544149 -0.323403 0.871156 4 6 0 0.804591 0.971905 0.353113 5 6 0 1.958363 1.183669 -0.464790 6 6 0 2.821329 0.149346 -0.738919 7 1 0 3.257746 -1.956404 -0.453656 8 1 0 1.254647 -2.376980 0.961879 9 1 0 2.136138 2.178530 -0.871983 10 1 0 3.700012 0.300064 -1.362025 11 8 0 -1.761930 -1.362350 -1.134414 12 8 0 -1.602479 1.209989 -0.366959 13 16 0 -1.996554 -0.274855 -0.221616 14 6 0 -0.239779 1.958761 0.451221 15 1 0 -0.150804 2.876052 -0.128923 16 1 0 -0.781587 2.085243 1.390254 17 6 0 -0.728887 -0.608118 1.467257 18 1 0 -1.161824 0.116266 2.153031 19 1 0 -0.905582 -1.619051 1.822949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373533 0.000000 3 C 2.437810 1.432792 0.000000 4 C 2.814355 2.453645 1.419162 0.000000 5 C 2.423814 2.811077 2.460898 1.430035 0.000000 6 C 1.424341 2.430886 2.828671 2.436467 1.374656 7 H 1.090231 2.145968 3.432991 3.904336 3.398320 8 H 2.146008 1.088890 2.174906 3.433391 3.899848 9 H 3.419549 3.900564 3.439859 2.174815 1.089568 10 H 2.169906 3.402273 3.916028 3.431695 2.149216 11 O 4.428750 3.647629 3.227959 3.774720 4.557542 12 O 4.791414 4.121945 2.914144 2.523722 3.562284 13 S 4.644525 3.717144 2.766168 3.119477 4.222298 14 C 4.239100 3.751121 2.449319 1.440215 2.504331 15 H 4.856716 4.606754 3.423394 2.184242 2.724987 16 H 4.922976 4.210185 2.797967 2.197987 3.429483 17 C 3.737354 2.490328 1.434232 2.467659 3.763591 18 H 4.592638 3.410415 2.178728 2.799752 4.210452 19 H 4.051249 2.688594 2.164794 3.434845 4.614236 6 7 8 9 10 6 C 0.000000 7 H 2.169337 0.000000 8 H 3.424840 2.488579 0.000000 9 H 2.145874 4.304728 4.989262 0.000000 10 H 1.087686 2.472323 4.306611 2.492885 0.000000 11 O 4.842304 5.100341 3.810991 5.272726 5.713864 12 O 4.564362 5.801323 4.774445 3.894917 5.471246 13 S 4.864108 5.521695 4.048444 4.849868 5.837973 14 C 3.749773 5.327289 4.614405 2.728397 4.643392 15 H 4.079288 5.922524 5.546123 2.503754 4.794272 16 H 4.611082 6.004259 4.923534 3.693175 5.553975 17 C 4.247941 4.626124 2.705307 4.630963 5.333365 18 H 4.922395 5.533839 3.670756 4.927494 6.002237 19 H 4.855951 4.757103 2.445912 5.562044 5.919337 11 12 13 14 15 11 O 0.000000 12 O 2.689115 0.000000 13 S 1.439060 1.543108 0.000000 14 C 3.982582 1.756994 2.920276 0.000000 15 H 4.644436 2.222563 3.652889 1.088992 0.000000 16 H 4.384167 2.127846 3.105533 1.091484 1.825147 17 C 2.899092 2.726357 2.137834 2.803645 3.875746 18 H 3.654275 2.782221 2.547292 2.672286 3.721006 19 H 3.089535 3.644836 2.679054 3.889174 4.958371 16 17 18 19 16 H 0.000000 17 C 2.694977 0.000000 18 H 2.145526 1.087406 0.000000 19 H 3.731541 1.086151 1.784920 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7147127 0.8329430 0.7013824 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3817507083 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= -0.000019 -0.000039 -0.000042 Rot= 1.000000 0.000007 -0.000021 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.272386396827E-01 A.U. after 17 cycles NFock= 16 Conv=0.47D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.29D-04 Max=5.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=3.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.53D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.16D-06 Max=2.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.05D-07 Max=6.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=2.08D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=4.87D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.23D-09 Max=7.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002502855 0.002905805 -0.000939604 2 6 -0.001740934 0.002394709 0.002887477 3 6 0.003333198 -0.001339840 -0.006767350 4 6 0.000643629 -0.007020081 -0.005769423 5 6 -0.003942398 0.000878904 0.004099902 6 6 0.000642687 -0.002849750 0.002010957 7 1 -0.000118489 -0.000038632 -0.000011661 8 1 -0.000001429 0.000094440 0.000014530 9 1 -0.000242297 -0.000045469 0.000156338 10 1 -0.000115582 0.000203697 0.000017850 11 8 0.004516317 0.002047798 0.001138507 12 8 0.038538099 0.027601844 0.019317950 13 16 0.013783725 -0.007031376 0.028807368 14 6 -0.037737338 -0.018045407 -0.022223487 15 1 -0.001888795 -0.001209383 -0.001608951 16 1 0.001821937 0.000990255 0.000731663 17 6 -0.020345374 0.001075762 -0.021457159 18 1 0.000948317 -0.000601663 0.000744172 19 1 -0.000598129 -0.000011609 -0.001149078 ------------------------------------------------------------------- Cartesian Forces: Max 0.038538099 RMS 0.011137682 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 = 0.000006599 at pt 28 Maximum DWI gradient std dev = 0.003245290 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 2.12551 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.566187 -1.148065 -0.214254 2 6 0 1.461261 -1.380665 0.573029 3 6 0 0.545771 -0.324248 0.867576 4 6 0 0.804789 0.968309 0.349945 5 6 0 1.956312 1.184167 -0.462616 6 6 0 2.821671 0.147878 -0.737827 7 1 0 3.257033 -1.956668 -0.453728 8 1 0 1.254733 -2.376462 0.961991 9 1 0 2.134667 2.178298 -0.871009 10 1 0 3.699268 0.301366 -1.361911 11 8 0 -1.760095 -1.361481 -1.133937 12 8 0 -1.587244 1.221020 -0.359348 13 16 0 -1.993820 -0.276268 -0.215835 14 6 0 -0.259599 1.949153 0.439380 15 1 0 -0.162318 2.868582 -0.138775 16 1 0 -0.770686 2.091551 1.395058 17 6 0 -0.739513 -0.607619 1.455904 18 1 0 -1.156259 0.112643 2.157461 19 1 0 -0.909537 -1.619217 1.815516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376510 0.000000 3 C 2.435388 1.428600 0.000000 4 C 2.810673 2.449164 1.416240 0.000000 5 C 2.423415 2.809982 2.456492 1.425782 0.000000 6 C 1.420869 2.430124 2.824879 2.433961 1.377854 7 H 1.090163 2.147279 3.429517 3.900626 3.399530 8 H 2.147656 1.088833 2.173276 3.429948 3.898692 9 H 3.417927 3.899351 3.436569 2.173333 1.089445 10 H 2.168372 3.403218 3.912358 3.428304 2.150805 11 O 4.428101 3.645714 3.224736 3.769411 4.554412 12 O 4.783786 4.114787 2.905675 2.507745 3.545251 13 S 4.642596 3.712086 2.761449 3.114690 4.218686 14 C 4.243237 3.750588 2.449556 1.450164 2.511784 15 H 4.856325 4.604213 3.421738 2.187505 2.725934 16 H 4.921354 4.208753 2.801317 2.199103 3.422107 17 C 3.742882 2.494089 1.441660 2.468109 3.762803 18 H 4.590319 3.404675 2.179813 2.800891 4.207264 19 H 4.052482 2.687260 2.166438 3.432507 4.611067 6 7 8 9 10 6 C 0.000000 7 H 2.167803 0.000000 8 H 3.423006 2.487909 0.000000 9 H 2.147630 4.304855 4.987987 0.000000 10 H 1.087757 2.473679 4.306627 2.492355 0.000000 11 O 4.840211 5.097892 3.809500 5.269567 5.711538 12 O 4.553395 5.794276 4.771231 3.876958 5.458764 13 S 4.862234 5.518314 4.043660 4.847530 5.835957 14 C 3.758275 5.331021 4.612729 2.739003 4.651072 15 H 4.082313 5.922347 5.543483 2.507748 4.795675 16 H 4.607829 6.002384 4.924735 3.685602 5.548525 17 C 4.250325 4.630228 2.711048 4.629986 5.335645 18 H 4.920149 5.529694 3.665744 4.926333 5.999812 19 H 4.854286 4.756432 2.446629 5.559291 5.918257 11 12 13 14 15 11 O 0.000000 12 O 2.701699 0.000000 13 S 1.440564 1.558130 0.000000 14 C 3.960696 1.711954 2.896434 0.000000 15 H 4.629975 2.189413 3.640113 1.090447 0.000000 16 H 4.392969 2.121917 3.114097 1.093073 1.823878 17 C 2.883950 2.712509 2.116079 2.792977 3.867832 18 H 3.656632 2.783626 2.546624 2.669939 3.722340 19 H 3.080446 3.640915 2.665627 3.879360 4.951558 16 17 18 19 16 H 0.000000 17 C 2.700035 0.000000 18 H 2.155459 1.088410 0.000000 19 H 3.737093 1.086996 1.782453 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7206499 0.8353896 0.7025455 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6418042034 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= -0.000019 -0.000040 -0.000069 Rot= 1.000000 0.000007 -0.000017 -0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.333058737281E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.04D-04 Max=4.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.57D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.44D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.06D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.59D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.91D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=4.71D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.50D-09 Max=6.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002686367 0.002924533 -0.000798678 2 6 -0.001648355 0.002285598 0.003049968 3 6 0.002705919 -0.002130788 -0.007042219 4 6 -0.000111993 -0.006653096 -0.006607825 5 6 -0.003962374 0.001042199 0.004313861 6 6 0.000679107 -0.002773705 0.002237498 7 1 -0.000118004 -0.000043348 -0.000009362 8 1 0.000029390 0.000078801 0.000023710 9 1 -0.000245112 -0.000034292 0.000168149 10 1 -0.000127897 0.000224280 0.000020153 11 8 0.005029158 0.002530759 0.001366078 12 8 0.040254432 0.029449349 0.020026483 13 16 0.014628905 -0.007599185 0.031243796 14 6 -0.039123748 -0.019355245 -0.023482339 15 1 -0.001857218 -0.001210301 -0.001601946 16 1 0.001877388 0.001012203 0.000526021 17 6 -0.020885942 0.000944853 -0.022739008 18 1 0.000895849 -0.000652989 0.000605271 19 1 -0.000705873 -0.000039627 -0.001299612 ------------------------------------------------------------------- Cartesian Forces: Max 0.040254432 RMS 0.011719678 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 = 0.000007098 at pt 19 Maximum DWI gradient std dev = 0.002859514 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 2.39123 # 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 2.567557 -1.146614 -0.214602 2 6 0 1.460470 -1.379572 0.574574 3 6 0 0.546953 -0.325464 0.863989 4 6 0 0.804540 0.965052 0.346467 5 6 0 1.954340 1.184722 -0.460437 6 6 0 2.822013 0.146538 -0.736656 7 1 0 3.256372 -1.956934 -0.453765 8 1 0 1.255021 -2.376065 0.962179 9 1 0 2.133241 2.178152 -0.869980 10 1 0 3.698494 0.302751 -1.361763 11 8 0 -1.758123 -1.360426 -1.133379 12 8 0 -1.572092 1.232205 -0.351850 13 16 0 -1.991019 -0.277717 -0.209797 14 6 0 -0.279134 1.939340 0.427452 15 1 0 -0.173089 2.861428 -0.148168 16 1 0 -0.759950 2.097652 1.398280 17 6 0 -0.749964 -0.607224 1.444334 18 1 0 -1.151310 0.108832 2.160768 19 1 0 -0.914038 -1.619574 1.807400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379388 0.000000 3 C 2.433206 1.424577 0.000000 4 C 2.807518 2.445309 1.414076 0.000000 5 C 2.423138 2.809050 2.452653 1.421755 0.000000 6 C 1.417579 2.429431 2.821480 2.431731 1.380935 7 H 1.090084 2.148509 3.426240 3.897415 3.400784 8 H 2.149213 1.088782 2.171628 3.427112 3.897703 9 H 3.416463 3.898302 3.433810 2.171820 1.089327 10 H 2.166946 3.404168 3.909071 3.425151 2.152286 11 O 4.427345 3.643736 3.220870 3.763647 4.551155 12 O 4.776433 4.108050 2.897403 2.491465 3.528423 13 S 4.640649 3.707034 2.756192 3.109510 4.215140 14 C 4.247234 3.750072 2.449963 1.459502 2.519166 15 H 4.855919 4.601842 3.420409 2.190129 2.726684 16 H 4.919243 4.207118 2.804452 2.199256 3.414036 17 C 3.748194 2.497804 1.448510 2.468572 3.761979 18 H 4.587864 3.398934 2.180446 2.801812 4.203964 19 H 4.053849 2.686215 2.167773 3.430470 4.608118 6 7 8 9 10 6 C 0.000000 7 H 2.166400 0.000000 8 H 3.421261 2.487161 0.000000 9 H 2.149334 4.305066 4.986880 0.000000 10 H 1.087833 2.475098 4.306660 2.491785 0.000000 11 O 4.837972 5.095376 3.808140 5.266272 5.709027 12 O 4.542566 5.787491 4.768527 3.859114 5.446364 13 S 4.860334 5.514925 4.038981 4.845271 5.833911 14 C 3.766483 5.334538 4.611105 2.749530 4.658458 15 H 4.085043 5.922093 5.541092 2.511381 4.796747 16 H 4.603831 6.000048 4.925895 3.677232 5.542312 17 C 4.252516 4.634137 2.716844 4.628957 5.337697 18 H 4.917701 5.525471 3.660842 4.925017 5.997201 19 H 4.852777 4.755943 2.447753 5.556707 5.917295 11 12 13 14 15 11 O 0.000000 12 O 2.714246 0.000000 13 S 1.442048 1.573385 0.000000 14 C 3.938535 1.667061 2.872625 0.000000 15 H 4.615953 2.157096 3.628070 1.092168 0.000000 16 H 4.400449 2.114599 3.121509 1.094876 1.821884 17 C 2.868502 2.699198 2.094025 2.782215 3.860103 18 H 3.657642 2.784290 2.544427 2.667552 3.723558 19 H 3.070476 3.637037 2.651331 3.869525 4.944960 16 17 18 19 16 H 0.000000 17 C 2.705287 0.000000 18 H 2.165631 1.089538 0.000000 19 H 3.742845 1.087929 1.780043 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7266508 0.8378728 0.7036889 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9119650698 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= -0.000022 -0.000042 -0.000098 Rot= 1.000000 0.000006 -0.000013 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.395054949491E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.23D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.97D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.16D-07 Max=5.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.76D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.26D-08 Max=3.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.74D-09 Max=6.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002746956 0.002797510 -0.000542914 2 6 -0.001439968 0.002024003 0.003073180 3 6 0.001779472 -0.002834339 -0.007146411 4 6 -0.001071280 -0.006078216 -0.007264646 5 6 -0.003816673 0.001150085 0.004317871 6 6 0.000676170 -0.002479673 0.002420147 7 1 -0.000105751 -0.000041918 -0.000000409 8 1 0.000066777 0.000058317 0.000040286 9 1 -0.000237161 -0.000017994 0.000180995 10 1 -0.000132153 0.000240311 0.000031184 11 8 0.005447446 0.003128443 0.001617028 12 8 0.039761473 0.029643041 0.019545649 13 16 0.015096682 -0.007742352 0.032856547 14 6 -0.038243006 -0.019591581 -0.023553800 15 1 -0.001722508 -0.001150126 -0.001535034 16 1 0.001825765 0.000967815 0.000273282 17 6 -0.020609419 0.000687650 -0.023301336 18 1 0.000783000 -0.000684765 0.000414421 19 1 -0.000805821 -0.000076210 -0.001426039 ------------------------------------------------------------------- Cartesian Forces: Max 0.039761473 RMS 0.011748124 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= -0.0023953351 Current lowest Hessian eigenvalue = 0.0002627716 Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007312 at pt 19 Maximum DWI gradient std dev = 0.002620982 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 2.65695 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.568967 -1.145219 -0.214801 2 6 0 1.459788 -1.378615 0.576140 3 6 0 0.547631 -0.327048 0.860282 4 6 0 0.803762 0.962034 0.342605 5 6 0 1.952426 1.185331 -0.458246 6 6 0 2.822353 0.145361 -0.735369 7 1 0 3.255802 -1.957173 -0.453724 8 1 0 1.255557 -2.375790 0.962498 9 1 0 2.131850 2.178112 -0.868835 10 1 0 3.697703 0.304259 -1.361515 11 8 0 -1.755952 -1.359092 -1.132707 12 8 0 -1.557146 1.243453 -0.344566 13 16 0 -1.988089 -0.279197 -0.203357 14 6 0 -0.298178 1.929436 0.415474 15 1 0 -0.183031 2.854610 -0.157231 16 1 0 -0.749466 2.103484 1.399937 17 6 0 -0.760378 -0.606981 1.432328 18 1 0 -1.147047 0.104758 2.162891 19 1 0 -0.919226 -1.620187 1.798375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382150 0.000000 3 C 2.431257 1.420762 0.000000 4 C 2.804847 2.442038 1.412560 0.000000 5 C 2.422984 2.808286 2.449338 1.417975 0.000000 6 C 1.414494 2.428815 2.818446 2.429752 1.383875 7 H 1.089998 2.149654 3.423173 3.894664 3.402079 8 H 2.150670 1.088733 2.170012 3.424829 3.896887 9 H 3.415166 3.897426 3.431534 2.170311 1.089215 10 H 2.165637 3.405119 3.906135 3.422220 2.153642 11 O 4.426422 3.641638 3.216149 3.757167 4.547643 12 O 4.769424 4.101809 2.889328 2.474932 3.511894 13 S 4.638630 3.701918 2.750181 3.103734 4.211588 14 C 4.251032 3.749595 2.450503 1.468144 2.526321 15 H 4.855454 4.599661 3.419378 2.192131 2.727137 16 H 4.916650 4.205290 2.807343 2.198494 3.405300 17 C 3.753301 2.501523 1.454814 2.468975 3.761111 18 H 4.585262 3.393195 2.180637 2.802502 4.200563 19 H 4.055362 2.685502 2.168847 3.428676 4.605394 6 7 8 9 10 6 C 0.000000 7 H 2.165144 0.000000 8 H 3.419621 2.486343 0.000000 9 H 2.150973 4.305365 4.985950 0.000000 10 H 1.087909 2.476578 4.306713 2.491175 0.000000 11 O 4.835508 5.092779 3.806934 5.262741 5.706264 12 O 4.531948 5.781037 4.766407 3.841503 5.434125 13 S 4.858358 5.511504 4.034372 4.843050 5.831808 14 C 3.774265 5.337790 4.609588 2.759769 4.665400 15 H 4.087372 5.921717 5.538990 2.514499 4.797362 16 H 4.599095 5.997263 4.927004 3.668089 5.535354 17 C 4.254514 4.637878 2.722760 4.627858 5.339513 18 H 4.915048 5.521170 3.656032 4.923548 5.994401 19 H 4.851436 4.755666 2.449348 5.554291 5.916454 11 12 13 14 15 11 O 0.000000 12 O 2.726523 0.000000 13 S 1.443521 1.588746 0.000000 14 C 3.916170 1.622725 2.849002 0.000000 15 H 4.602273 2.125821 3.616781 1.094165 0.000000 16 H 4.406442 2.106013 3.127604 1.096869 1.819288 17 C 2.852410 2.686317 2.071276 2.771467 3.852614 18 H 3.657128 2.784268 2.540453 2.665238 3.724779 19 H 3.059334 3.633122 2.635841 3.859786 4.938642 16 17 18 19 16 H 0.000000 17 C 2.710681 0.000000 18 H 2.176023 1.090783 0.000000 19 H 3.748774 1.088950 1.777699 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7328163 0.8404221 0.7048223 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1951625409 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= -0.000026 -0.000045 -0.000130 Rot= 1.000000 0.000005 -0.000007 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.455349463061E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.71D-04 Max=4.08D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.83D-07 Max=5.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.63D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.82D-08 Max=3.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.91D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002697390 0.002562505 -0.000193089 2 6 -0.001151692 0.001646010 0.002970303 3 6 0.000680008 -0.003382393 -0.007154125 4 6 -0.002082773 -0.005449602 -0.007710418 5 6 -0.003542983 0.001191707 0.004131791 6 6 0.000641788 -0.002014764 0.002562127 7 1 -0.000081532 -0.000033130 0.000016156 8 1 0.000107424 0.000035843 0.000064453 9 1 -0.000219463 0.000001853 0.000196478 10 1 -0.000127148 0.000251285 0.000052010 11 8 0.005780558 0.003810953 0.001874449 12 8 0.036934008 0.028130793 0.017792296 13 16 0.015129161 -0.007526964 0.033638751 14 6 -0.035055050 -0.018557418 -0.022356862 15 1 -0.001489935 -0.001028778 -0.001416717 16 1 0.001684184 0.000872238 0.000020619 17 6 -0.019647632 0.000310633 -0.023172340 18 1 0.000629095 -0.000700200 0.000201605 19 1 -0.000885409 -0.000120570 -0.001517487 ------------------------------------------------------------------- Cartesian Forces: Max 0.036934008 RMS 0.011219683 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 = 0.000007437 at pt 29 Maximum DWI gradient std dev = 0.002560505 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 2.92266 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.570439 -1.143863 -0.214799 2 6 0 1.459227 -1.377815 0.577745 3 6 0 0.547720 -0.329026 0.856279 4 6 0 0.802366 0.959118 0.338235 5 6 0 1.950539 1.185993 -0.456028 6 6 0 2.822697 0.144384 -0.733906 7 1 0 3.255386 -1.957344 -0.453538 8 1 0 1.256409 -2.375641 0.963030 9 1 0 2.130490 2.178207 -0.867477 10 1 0 3.696917 0.305948 -1.361074 11 8 0 -1.753474 -1.357348 -1.131873 12 8 0 -1.542624 1.254659 -0.337675 13 16 0 -1.984961 -0.280724 -0.196303 14 6 0 -0.316409 1.919657 0.403522 15 1 0 -0.191960 2.848205 -0.166094 16 1 0 -0.739244 2.109046 1.400088 17 6 0 -0.770952 -0.606958 1.419581 18 1 0 -1.143533 0.100275 2.163764 19 1 0 -0.925275 -1.621167 1.788123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384793 0.000000 3 C 2.429518 1.417174 0.000000 4 C 2.802580 2.439281 1.411570 0.000000 5 C 2.422951 2.807701 2.446494 1.414435 0.000000 6 C 1.411625 2.428285 2.815728 2.427965 1.386659 7 H 1.089909 2.150717 3.420306 3.892295 3.403409 8 H 2.152030 1.088685 2.168471 3.423031 3.896251 9 H 3.414043 3.896737 3.429682 2.168832 1.089111 10 H 2.164452 3.406074 3.903497 3.419461 2.154861 11 O 4.425249 3.639322 3.210248 3.749607 4.543684 12 O 4.762908 4.096221 2.881514 2.458288 3.495842 13 S 4.636487 3.696646 2.743125 3.097117 4.207954 14 C 4.254570 3.749208 2.451181 1.475993 2.533010 15 H 4.854876 4.597712 3.418650 2.193554 2.727143 16 H 4.913580 4.203299 2.810018 2.196913 3.395898 17 C 3.758238 2.505315 1.460634 2.469257 3.760198 18 H 4.582469 3.387412 2.180402 2.802978 4.197067 19 H 4.057035 2.685160 2.169718 3.427068 4.602897 6 7 8 9 10 6 C 0.000000 7 H 2.164044 0.000000 8 H 3.418095 2.485467 0.000000 9 H 2.152540 4.305754 4.985209 0.000000 10 H 1.087982 2.478117 4.306792 2.490519 0.000000 11 O 4.832693 5.090070 3.805908 5.258825 5.703145 12 O 4.521696 5.775057 4.765028 3.824317 5.422195 13 S 4.856265 5.508036 4.029790 4.840842 5.829633 14 C 3.781444 5.340731 4.608296 2.769405 4.671685 15 H 4.089158 5.921158 5.537260 2.516865 4.797334 16 H 4.593609 5.994040 4.928089 3.658143 5.527631 17 C 4.256328 4.641499 2.728895 4.626677 5.341095 18 H 4.912170 5.516752 3.651252 4.921936 5.991389 19 H 4.850267 4.755627 2.451480 5.552041 5.915732 11 12 13 14 15 11 O 0.000000 12 O 2.738209 0.000000 13 S 1.444990 1.604072 0.000000 14 C 3.893759 1.579620 2.825869 0.000000 15 H 4.588870 2.095978 3.606378 1.096426 0.000000 16 H 4.410825 2.096478 3.132296 1.099001 1.816260 17 C 2.835198 2.673769 2.047273 2.760936 3.845483 18 H 3.654848 2.783715 2.534379 2.663219 3.726237 19 H 3.046619 3.629120 2.618715 3.850360 4.932748 16 17 18 19 16 H 0.000000 17 C 2.716259 0.000000 18 H 2.186735 1.092155 0.000000 19 H 3.754953 1.090073 1.775417 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7392639 0.8430721 0.7059506 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4937379656 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= -0.000029 -0.000049 -0.000163 Rot= 1.000000 0.000003 0.000000 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.510976057083E-01 A.U. after 16 cycles NFock= 15 Conv=0.85D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=8.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.87D-05 Max=7.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.48D-06 Max=7.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.80D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.56D-07 Max=5.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.48D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.58D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.83D-09 Max=5.37D-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 0.002553458 0.002255934 0.000230618 2 6 -0.000820072 0.001186275 0.002752103 3 6 -0.000481756 -0.003745781 -0.007118787 4 6 -0.002993554 -0.004869160 -0.007918122 5 6 -0.003166366 0.001157530 0.003772179 6 6 0.000587891 -0.001431025 0.002664159 7 1 -0.000045071 -0.000016013 0.000041860 8 1 0.000147950 0.000013876 0.000095883 9 1 -0.000192632 0.000023751 0.000215536 10 1 -0.000111360 0.000256362 0.000083402 11 8 0.006040255 0.004538632 0.002113866 12 8 0.031749414 0.024948443 0.014744464 13 16 0.014621866 -0.007029464 0.033550704 14 6 -0.029626291 -0.016128657 -0.019868373 15 1 -0.001170311 -0.000849609 -0.001254506 16 1 0.001474721 0.000744023 -0.000190784 17 6 -0.018090671 -0.000178826 -0.022344865 18 1 0.000453968 -0.000703927 -0.000006095 19 1 -0.000931439 -0.000172365 -0.001563241 ------------------------------------------------------------------- Cartesian Forces: Max 0.033550704 RMS 0.010160856 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 = 0.000007435 at pt 29 Maximum DWI gradient std dev = 0.002787667 at pt 36 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 3.18831 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.572015 -1.142514 -0.214502 2 6 0 1.458800 -1.377209 0.579416 3 6 0 0.547074 -0.331485 0.851698 4 6 0 0.800235 0.956115 0.333154 5 6 0 1.948642 1.186704 -0.453761 6 6 0 2.823055 0.143661 -0.732168 7 1 0 3.255236 -1.957373 -0.453081 8 1 0 1.257688 -2.375629 0.963911 9 1 0 2.129164 2.178487 -0.865751 10 1 0 3.696186 0.307906 -1.360282 11 8 0 -1.750509 -1.354985 -1.130807 12 8 0 -1.528931 1.265660 -0.331499 13 16 0 -1.981560 -0.282335 -0.188309 14 6 0 -0.333268 1.910394 0.391746 15 1 0 -0.199518 2.842376 -0.174892 16 1 0 -0.729220 2.114403 1.398816 17 6 0 -0.781948 -0.607282 1.405665 18 1 0 -1.140846 0.095111 2.163275 19 1 0 -0.932422 -1.622712 1.776163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387313 0.000000 3 C 2.427949 1.413832 0.000000 4 C 2.800602 2.436956 1.410990 0.000000 5 C 2.423034 2.807321 2.444077 1.411115 0.000000 6 C 1.408987 2.427858 2.813270 2.426272 1.389261 7 H 1.089819 2.151702 3.417616 3.890194 3.404762 8 H 2.153296 1.088634 2.167046 3.421642 3.895821 9 H 3.413105 3.896264 3.428206 2.167399 1.089017 10 H 2.163398 3.407042 3.901100 3.416786 2.155916 11 O 4.423683 3.636622 3.202619 3.740409 4.538975 12 O 4.757179 4.091584 2.874131 2.441843 3.480618 13 S 4.634181 3.691101 2.734597 3.089347 4.204168 14 C 4.257752 3.749008 2.452056 1.482873 2.538844 15 H 4.854102 4.596074 3.418286 2.194446 2.726465 16 H 4.910036 4.201214 2.812584 2.194652 3.385796 17 C 3.763041 2.509268 1.466029 2.469371 3.759251 18 H 4.579396 3.381492 2.179745 2.803296 4.193494 19 H 4.058869 2.685222 2.170441 3.425599 4.600643 6 7 8 9 10 6 C 0.000000 7 H 2.163102 0.000000 8 H 3.416706 2.484552 0.000000 9 H 2.154030 4.306236 4.984686 0.000000 10 H 1.088053 2.479705 4.306913 2.489818 0.000000 11 O 4.829321 5.087206 3.805102 5.254288 5.699504 12 O 4.512118 5.769834 4.764695 3.807931 5.410872 13 S 4.854027 5.504533 4.025198 4.838659 5.827409 14 C 3.787731 5.343287 4.607440 2.777903 4.676972 15 H 4.090180 5.920329 5.536054 2.518093 4.796373 16 H 4.587328 5.990390 4.929232 3.647291 5.519082 17 C 4.257968 4.645055 2.735381 4.625409 5.342444 18 H 4.909018 5.512127 3.646367 4.920205 5.988122 19 H 4.849269 4.755840 2.454225 5.549967 5.915115 11 12 13 14 15 11 O 0.000000 12 O 2.748777 0.000000 13 S 1.446467 1.619155 0.000000 14 C 3.871620 1.538953 2.803817 0.000000 15 H 4.575717 2.068308 3.597175 1.098889 0.000000 16 H 4.413465 2.086598 3.135549 1.101176 1.813032 17 C 2.816178 2.661510 2.021240 2.751006 3.838948 18 H 3.650404 2.782930 2.525711 2.661908 3.728350 19 H 3.031735 3.625018 2.599318 3.841671 4.927553 16 17 18 19 16 H 0.000000 17 C 2.722204 0.000000 18 H 2.198039 1.093680 0.000000 19 H 3.761610 1.091334 1.773192 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7461377 0.8458639 0.7070707 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8088428322 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= -0.000028 -0.000053 -0.000197 Rot= 1.000000 -0.000002 0.000009 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559261364882E-01 A.U. after 16 cycles NFock= 15 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=1.34D-02 Max=9.14D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.83D-05 Max=7.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.91D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.38D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.48D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.60D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002332414 0.001909952 0.000709105 2 6 -0.000482063 0.000675916 0.002421252 3 6 -0.001604215 -0.003919863 -0.007067818 4 6 -0.003657318 -0.004381141 -0.007849508 5 6 -0.002695284 0.001037817 0.003246908 6 6 0.000533377 -0.000785553 0.002720573 7 1 0.000004356 0.000010154 0.000079369 8 1 0.000184617 -0.000005482 0.000133277 9 1 -0.000156504 0.000046085 0.000237842 10 1 -0.000082300 0.000253859 0.000126004 11 8 0.006234856 0.005258491 0.002298342 12 8 0.024417705 0.020285482 0.010529853 13 16 0.013410572 -0.006309499 0.032478581 14 6 -0.022260812 -0.012348263 -0.016202133 15 1 -0.000784693 -0.000623267 -0.001055954 16 1 0.001220151 0.000603033 -0.000330312 17 6 -0.015965028 -0.000775085 -0.020743121 18 1 0.000278411 -0.000700793 -0.000182100 19 1 -0.000928243 -0.000231843 -0.001550161 ------------------------------------------------------------------- Cartesian Forces: Max 0.032478581 RMS 0.008660104 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 = 0.000007037 at pt 29 Maximum DWI gradient std dev = 0.003420017 at pt 36 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 = 0.26553 NET REACTION COORDINATE UP TO THIS POINT = 3.45384 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.573765 -1.141129 -0.213737 2 6 0 1.458532 -1.376879 0.581168 3 6 0 0.545428 -0.334594 0.846084 4 6 0 0.797207 0.952768 0.327055 5 6 0 1.946717 1.187449 -0.451448 6 6 0 2.823466 0.143284 -0.729998 7 1 0 3.255589 -1.957112 -0.452081 8 1 0 1.259580 -2.375780 0.965372 9 1 0 2.127914 2.179036 -0.863398 10 1 0 3.695640 0.310257 -1.358841 11 8 0 -1.746742 -1.351654 -1.129410 12 8 0 -1.516867 1.276143 -0.326630 13 16 0 -1.977850 -0.284079 -0.178916 14 6 0 -0.347721 1.902377 0.380461 15 1 0 -0.205035 2.837450 -0.183738 16 1 0 -0.719320 2.119696 1.396208 17 6 0 -0.793615 -0.608200 1.390088 18 1 0 -1.139094 0.088780 2.161286 19 1 0 -0.940912 -1.625202 1.761833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389675 0.000000 3 C 2.426493 1.410779 0.000000 4 C 2.798753 2.434991 1.410704 0.000000 5 C 2.423215 2.807205 2.442093 1.408018 0.000000 6 C 1.406625 2.427570 2.811025 2.424531 1.391603 7 H 1.089735 2.152601 3.415081 3.888200 3.406085 8 H 2.154470 1.088576 2.165799 3.420595 3.895656 9 H 3.412380 3.896072 3.427088 2.166032 1.088936 10 H 2.162495 3.408036 3.898892 3.414085 2.156747 11 O 4.421488 3.633249 3.192340 3.728717 4.533025 12 O 4.752811 4.088474 2.867541 2.426276 3.466967 13 S 4.631732 3.685195 2.723987 3.080055 4.200226 14 C 4.260408 3.749181 2.453275 1.488446 2.543156 15 H 4.853011 4.594900 3.418419 2.194863 2.724740 16 H 4.906048 4.199210 2.815272 2.191954 3.375007 17 C 3.767694 2.513441 1.470999 2.469287 3.758329 18 H 4.575886 3.375291 2.178673 2.803595 4.189950 19 H 4.060807 2.685697 2.171053 3.424263 4.598698 6 7 8 9 10 6 C 0.000000 7 H 2.162321 0.000000 8 H 3.415509 2.483648 0.000000 9 H 2.155429 4.306804 4.984452 0.000000 10 H 1.088122 2.481294 4.307104 2.489089 0.000000 11 O 4.825057 5.084158 3.804592 5.248762 5.695095 12 O 4.503839 5.765935 4.765970 3.793121 5.400798 13 S 4.851697 5.501140 4.020642 4.836606 5.825285 14 C 3.792619 5.345338 4.607404 2.784331 4.680683 15 H 4.090079 5.919101 5.535641 2.517558 4.794042 16 H 4.580206 5.986354 4.930615 3.635394 5.509649 17 C 4.259433 4.648570 2.742323 4.624092 5.343555 18 H 4.905546 5.507141 3.641141 4.918459 5.984563 19 H 4.848434 4.756280 2.457618 5.548132 5.914577 11 12 13 14 15 11 O 0.000000 12 O 2.757284 0.000000 13 S 1.447953 1.633591 0.000000 14 C 3.850414 1.503013 2.784028 0.000000 15 H 4.562866 2.044260 3.589825 1.101381 0.000000 16 H 4.414137 2.077458 3.137363 1.103202 1.809942 17 C 2.794467 2.649710 1.992295 2.742475 3.833518 18 H 3.643181 2.782493 2.513778 2.662094 3.731862 19 H 3.013881 3.620940 2.576889 3.834564 4.923619 16 17 18 19 16 H 0.000000 17 C 2.728914 0.000000 18 H 2.210469 1.095392 0.000000 19 H 3.769223 1.092787 1.771037 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7535842 0.8488269 0.7081566 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1373265134 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= -0.000017 -0.000058 -0.000230 Rot= 1.000000 -0.000010 0.000022 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.598356750916E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=9.78D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.19D-06 Max=8.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.73D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.09D-07 Max=4.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.32D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=3.32D-08 Max=3.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002060227 0.001555381 0.001215756 2 6 -0.000181559 0.000149357 0.001971909 3 6 -0.002561636 -0.003909048 -0.006994003 4 6 -0.003940633 -0.003968150 -0.007451713 5 6 -0.002129998 0.000826282 0.002563612 6 6 0.000511317 -0.000155272 0.002716187 7 1 0.000067501 0.000044972 0.000132666 8 1 0.000212286 -0.000020452 0.000172422 9 1 -0.000110628 0.000066024 0.000260237 10 1 -0.000036294 0.000240735 0.000179640 11 8 0.006360833 0.005889978 0.002367830 12 8 0.015737078 0.014690868 0.005649686 13 16 0.011271207 -0.005385597 0.030203874 14 6 -0.013855642 -0.007654987 -0.011811406 15 1 -0.000377690 -0.000377113 -0.000834365 16 1 0.000943447 0.000470145 -0.000384098 17 6 -0.013243672 -0.001468791 -0.018203548 18 1 0.000129222 -0.000695211 -0.000294892 19 1 -0.000855367 -0.000299120 -0.001459797 ------------------------------------------------------------------- Cartesian Forces: Max 0.030203874 RMS 0.006931542 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 = 0.000005854 at pt 33 Maximum DWI gradient std dev = 0.004434520 at pt 36 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 = 0.26516 NET REACTION COORDINATE UP TO THIS POINT = 3.71901 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.575779 -1.139669 -0.212206 2 6 0 1.458456 -1.376986 0.582934 3 6 0 0.542420 -0.338580 0.838817 4 6 0 0.793158 0.948804 0.319641 5 6 0 1.944825 1.188163 -0.449193 6 6 0 2.824026 0.143391 -0.727188 7 1 0 3.256923 -1.956295 -0.449976 8 1 0 1.262319 -2.376141 0.967741 9 1 0 2.126901 2.179966 -0.860072 10 1 0 3.695623 0.313099 -1.356216 11 8 0 -1.741717 -1.346848 -1.127595 12 8 0 -1.507815 1.285509 -0.323986 13 16 0 -1.974026 -0.285966 -0.167722 14 6 0 -0.358137 1.896784 0.370213 15 1 0 -0.207478 2.833962 -0.192633 16 1 0 -0.709651 2.125119 1.392365 17 6 0 -0.805814 -0.610175 1.372809 18 1 0 -1.138289 0.080548 2.157898 19 1 0 -0.950609 -1.629296 1.744674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391754 0.000000 3 C 2.425065 1.408150 0.000000 4 C 2.796840 2.433360 1.410592 0.000000 5 C 2.423441 2.807460 2.440626 1.405253 0.000000 6 C 1.404663 2.427499 2.808985 2.422595 1.393494 7 H 1.089665 2.153366 3.412700 3.886135 3.407230 8 H 2.155531 1.088511 2.164840 3.419854 3.895867 9 H 3.411920 3.896280 3.426351 2.164799 1.088874 10 H 2.161792 3.409048 3.896864 3.411293 2.157249 11 O 4.418329 3.628763 3.178154 3.713503 4.525164 12 O 4.750760 4.087804 2.862383 2.412903 3.456280 13 S 4.629418 3.679095 2.710791 3.069118 4.196388 14 C 4.262291 3.750044 2.455086 1.492215 2.545036 15 H 4.851458 4.594445 3.419248 2.194885 2.721559 16 H 4.901789 4.197690 2.818493 2.189266 3.363846 17 C 3.771976 2.517701 1.475346 2.469066 3.757622 18 H 4.571720 3.368679 2.177252 2.804201 4.186804 19 H 4.062576 2.686427 2.171557 3.423162 4.597245 6 7 8 9 10 6 C 0.000000 7 H 2.161696 0.000000 8 H 3.414638 2.482869 0.000000 9 H 2.156682 4.307411 4.984628 0.000000 10 H 1.088190 2.482716 4.307407 2.488421 0.000000 11 O 4.819456 5.081043 3.804485 5.241774 5.689672 12 O 4.497983 5.764364 4.769683 3.781349 5.393222 13 S 4.849604 5.498408 4.016470 4.835057 5.823772 14 C 3.795371 5.346737 4.608775 2.787330 4.682050 15 H 4.088391 5.917336 5.536420 2.514460 4.789872 16 H 4.572376 5.982129 4.932576 3.622500 5.499504 17 C 4.260703 4.651926 2.749525 4.622928 5.344431 18 H 4.901797 5.501602 3.635204 4.917028 5.980784 19 H 4.847720 4.756757 2.461392 5.546733 5.914042 11 12 13 14 15 11 O 0.000000 12 O 2.762210 0.000000 13 S 1.449411 1.646604 0.000000 14 C 3.831302 1.475577 2.768550 0.000000 15 H 4.550519 2.026287 3.585424 1.103538 0.000000 16 H 4.412472 2.070717 3.137809 1.104759 1.807444 17 C 2.769588 2.639230 1.960374 2.736870 3.830235 18 H 3.632636 2.783564 2.498259 2.665177 3.738007 19 H 2.992583 3.617446 2.551309 3.830589 4.921999 16 17 18 19 16 H 0.000000 17 C 2.737054 0.000000 18 H 2.224869 1.097271 0.000000 19 H 3.778600 1.094466 1.769052 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7615871 0.8518963 0.7091270 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4630523048 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= 0.000020 -0.000064 -0.000247 Rot= 1.000000 -0.000023 0.000039 -0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.628120281378E-01 A.U. after 16 cycles NFock= 15 Conv=0.99D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.70D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.81D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.27D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.15D-08 Max=3.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.04D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001793933 0.001226955 0.001692145 2 6 0.000025366 -0.000335790 0.001405130 3 6 -0.003154212 -0.003716430 -0.006829507 4 6 -0.003769541 -0.003550931 -0.006702643 5 6 -0.001501439 0.000537804 0.001772382 6 6 0.000574147 0.000339277 0.002631510 7 1 0.000141843 0.000083855 0.000204115 8 1 0.000222970 -0.000029767 0.000201461 9 1 -0.000057218 0.000077704 0.000272809 10 1 0.000028723 0.000213659 0.000240297 11 8 0.006387079 0.006312307 0.002234947 12 8 0.007588233 0.009351001 0.001273437 13 16 0.008046029 -0.004225068 0.026500439 14 6 -0.006356194 -0.003210845 -0.007746725 15 1 -0.000035914 -0.000166829 -0.000622624 16 1 0.000674203 0.000365773 -0.000366948 17 6 -0.009959551 -0.002214388 -0.014581131 18 1 0.000045007 -0.000688570 -0.000305153 19 1 -0.000693464 -0.000369716 -0.001273941 ------------------------------------------------------------------- Cartesian Forces: Max 0.026500439 RMS 0.005320836 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 = 0.000003894 at pt 33 Maximum DWI gradient std dev = 0.004972491 at pt 36 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 = 0.26452 NET REACTION COORDINATE UP TO THIS POINT = 3.98353 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.578171 -1.138141 -0.209571 2 6 0 1.458562 -1.377740 0.584439 3 6 0 0.537942 -0.343521 0.829481 4 6 0 0.788237 0.944150 0.310951 5 6 0 1.943160 1.188695 -0.447283 6 6 0 2.824958 0.144049 -0.723601 7 1 0 3.259969 -1.954598 -0.445857 8 1 0 1.265960 -2.376760 0.971164 9 1 0 2.126433 2.181283 -0.855622 10 1 0 3.696796 0.316346 -1.351703 11 8 0 -1.735042 -1.340134 -1.125447 12 8 0 -1.503006 1.293164 -0.324180 13 16 0 -1.970836 -0.287813 -0.155025 14 6 0 -0.363492 1.894476 0.361306 15 1 0 -0.206273 2.832228 -0.201566 16 1 0 -0.700683 2.130840 1.387364 17 6 0 -0.817346 -0.613821 1.355370 18 1 0 -1.137787 0.069696 2.154243 19 1 0 -0.960161 -1.635788 1.725544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393335 0.000000 3 C 2.423548 1.406128 0.000000 4 C 2.794771 2.432140 1.410538 0.000000 5 C 2.423616 2.808180 2.439765 1.403057 0.000000 6 C 1.403262 2.427725 2.807175 2.420473 1.394705 7 H 1.089624 2.153913 3.410497 3.883936 3.407973 8 H 2.156435 1.088436 2.164289 3.419437 3.896545 9 H 3.411749 3.896983 3.426005 2.163830 1.088835 10 H 2.161324 3.410024 3.895041 3.408558 2.157361 11 O 4.414004 3.622739 3.159341 3.694337 4.514870 12 O 4.751883 4.090258 2.859221 2.403122 3.449947 13 S 4.628121 3.673625 2.695612 3.057344 4.193431 14 C 4.263337 3.751941 2.457722 1.494032 2.544128 15 H 4.849436 4.594923 3.420862 2.194667 2.716918 16 H 4.897686 4.197280 2.822745 2.187186 3.353129 17 C 3.775379 2.521441 1.478657 2.469004 3.757528 18 H 4.566709 3.361604 2.175731 2.805702 4.184774 19 H 4.063511 2.686807 2.171911 3.422580 4.596538 6 7 8 9 10 6 C 0.000000 7 H 2.161179 0.000000 8 H 3.414262 2.482386 0.000000 9 H 2.157704 4.307937 4.985311 0.000000 10 H 1.088255 2.483659 4.307841 2.487996 0.000000 11 O 4.812263 5.078340 3.804784 5.232989 5.683307 12 O 4.495695 5.766168 4.776341 3.774125 5.389612 13 S 4.848652 5.497643 4.013583 4.834759 5.824011 14 C 3.795685 5.347555 4.611995 2.786198 4.680900 15 H 4.084995 5.915084 5.538622 2.508593 4.783976 16 H 4.564390 5.978149 4.935521 3.609171 5.489326 17 C 4.261791 4.654739 2.756036 4.622438 5.345178 18 H 4.898046 5.495320 3.628060 4.916627 5.977096 19 H 4.846985 4.756692 2.464497 5.546127 5.913335 11 12 13 14 15 11 O 0.000000 12 O 2.762269 0.000000 13 S 1.450757 1.657398 0.000000 14 C 3.815007 1.459438 2.759083 0.000000 15 H 4.538645 2.016251 3.584761 1.104954 0.000000 16 H 4.408149 2.067560 3.137218 1.105605 1.805848 17 C 2.743018 2.632035 1.928241 2.736000 3.830498 18 H 3.619488 2.787981 2.480826 2.672822 3.748218 19 H 2.969175 3.615911 2.524884 3.831439 4.923949 16 17 18 19 16 H 0.000000 17 C 2.747326 0.000000 18 H 2.242204 1.099124 0.000000 19 H 3.790671 1.096286 1.767486 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7697180 0.8547898 0.7098352 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7526960320 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= 0.000097 -0.000081 -0.000222 Rot= 1.000000 -0.000036 0.000058 -0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.650328231957E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=6.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=6.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=8.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-07 Max=4.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.22D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.01D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.80D-09 Max=5.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001632813 0.000950794 0.002035882 2 6 0.000108463 -0.000693335 0.000767267 3 6 -0.003168217 -0.003353624 -0.006427091 4 6 -0.003247958 -0.003049329 -0.005734780 5 6 -0.000922796 0.000229301 0.001016663 6 6 0.000760897 0.000575262 0.002475948 7 1 0.000215280 0.000115104 0.000284445 8 1 0.000208500 -0.000034101 0.000199059 9 1 -0.000007361 0.000072521 0.000259083 10 1 0.000104075 0.000175482 0.000296646 11 8 0.006243398 0.006429450 0.001845169 12 8 0.002182269 0.005600318 -0.001254504 13 16 0.004066117 -0.002821757 0.021596643 14 6 -0.001898529 -0.000476262 -0.005178862 15 1 0.000145436 -0.000051619 -0.000475102 16 1 0.000453391 0.000296796 -0.000327070 17 6 -0.006477488 -0.002865056 -0.010175276 18 1 0.000058319 -0.000675505 -0.000197464 19 1 -0.000456608 -0.000424440 -0.001006655 ------------------------------------------------------------------- Cartesian Forces: Max 0.021596643 RMS 0.004045284 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 = 0.000002035 at pt 33 Maximum DWI gradient std dev = 0.004026873 at pt 35 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 = 0.26431 NET REACTION COORDINATE UP TO THIS POINT = 4.24784 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.581193 -1.136597 -0.205661 2 6 0 1.458795 -1.379241 0.585248 3 6 0 0.532533 -0.349228 0.818286 4 6 0 0.782828 0.939011 0.301287 5 6 0 1.941889 1.188862 -0.446011 6 6 0 2.826631 0.145106 -0.719184 7 1 0 3.265436 -1.951900 -0.438807 8 1 0 1.270160 -2.377706 0.975121 9 1 0 2.126723 2.182716 -0.850481 10 1 0 3.699931 0.319780 -1.344692 11 8 0 -1.726614 -1.331323 -1.123313 12 8 0 -1.502065 1.299267 -0.326552 13 16 0 -1.969386 -0.289228 -0.141849 14 6 0 -0.365240 1.894611 0.352910 15 1 0 -0.202577 2.831532 -0.211199 16 1 0 -0.692736 2.136969 1.381040 17 6 0 -0.826428 -0.619550 1.340548 18 1 0 -1.135884 0.055865 2.152623 19 1 0 -0.967293 -1.645119 1.706596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394342 0.000000 3 C 2.421864 1.404704 0.000000 4 C 2.792716 2.431431 1.410495 0.000000 5 C 2.423683 2.809275 2.439355 1.401536 0.000000 6 C 1.402393 2.428199 2.805542 2.418425 1.395285 7 H 1.089616 2.154200 3.408460 3.881810 3.408257 8 H 2.157175 1.088355 2.164120 3.419380 3.897595 9 H 3.411770 3.898074 3.425926 2.163198 1.088809 10 H 2.161018 3.410869 3.893387 3.406198 2.157231 11 O 4.408765 3.615012 3.136568 3.671676 4.501998 12 O 4.756159 4.095421 2.857933 2.396811 3.447793 13 S 4.629241 3.670044 2.680495 3.046247 4.192295 14 C 4.263999 3.754889 2.461175 1.494622 2.541495 15 H 4.847211 4.596204 3.423078 2.194379 2.711500 16 H 4.894126 4.198345 2.828277 2.185923 3.343392 17 C 3.777563 2.523857 1.480745 2.469591 3.758421 18 H 4.560716 3.353886 2.174435 2.808709 4.184407 19 H 4.062890 2.685892 2.172074 3.422798 4.596575 6 7 8 9 10 6 C 0.000000 7 H 2.160693 0.000000 8 H 3.414359 2.482263 0.000000 9 H 2.158464 4.308270 4.986379 0.000000 10 H 1.088313 2.483937 4.308335 2.487923 0.000000 11 O 4.803666 5.076832 3.805128 5.222176 5.676490 12 O 4.497094 5.771633 4.785365 3.771351 5.390433 13 S 4.850128 5.500547 4.012981 4.836401 5.827425 14 C 3.794495 5.348295 4.616749 2.782271 4.678414 15 H 4.080568 5.912709 5.541883 2.501056 4.777371 16 H 4.556797 5.974765 4.939638 3.595988 5.479719 17 C 4.262867 4.656674 2.760495 4.623247 5.346100 18 H 4.894564 5.488009 3.619092 4.918001 5.973774 19 H 4.845944 4.755298 2.465347 5.546522 5.912205 11 12 13 14 15 11 O 0.000000 12 O 2.757763 0.000000 13 S 1.451955 1.666079 0.000000 14 C 3.799898 1.452059 2.754492 0.000000 15 H 4.525926 2.012415 3.586861 1.105667 0.000000 16 H 4.401107 2.067034 3.136153 1.105913 1.804966 17 C 2.718008 2.630127 1.900780 2.740279 3.834981 18 H 3.606246 2.797579 2.465444 2.685860 3.763382 19 H 2.946765 3.617883 2.501875 3.837267 4.929821 16 17 18 19 16 H 0.000000 17 C 2.760056 0.000000 18 H 2.263341 1.100642 0.000000 19 H 3.805989 1.098010 1.766553 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7774989 0.8571132 0.7101637 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9806386476 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= 0.000214 -0.000118 -0.000151 Rot= 1.000000 -0.000039 0.000073 -0.000015 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.667158856579E-01 A.U. after 16 cycles NFock= 15 Conv=0.87D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=6.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=8.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.21D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.16D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.91D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.61D-09 Max=5.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001640605 0.000714862 0.002174478 2 6 0.000132063 -0.000872975 0.000150320 3 6 -0.002641505 -0.002866841 -0.005657525 4 6 -0.002622130 -0.002504791 -0.004798355 5 6 -0.000509540 -0.000044430 0.000431698 6 6 0.001036385 0.000571525 0.002308512 7 1 0.000269753 0.000128546 0.000348793 8 1 0.000170075 -0.000037624 0.000151315 9 1 0.000022779 0.000048250 0.000209976 10 1 0.000169639 0.000139195 0.000337009 11 8 0.005850332 0.006297066 0.001279428 12 8 -0.000389261 0.003472176 -0.001913700 13 16 0.000307685 -0.001355226 0.016457821 14 6 -0.000373836 0.000368505 -0.004061618 15 1 0.000168384 -0.000030324 -0.000412543 16 1 0.000305413 0.000245899 -0.000302358 17 6 -0.003466626 -0.003194541 -0.005944758 18 1 0.000144565 -0.000645451 -0.000034626 19 1 -0.000214781 -0.000433820 -0.000723865 ------------------------------------------------------------------- Cartesian Forces: Max 0.016457821 RMS 0.003077694 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 = 0.000001042 at pt 33 Maximum DWI gradient std dev = 0.003711258 at pt 36 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 = 0.26449 NET REACTION COORDINATE UP TO THIS POINT = 4.51233 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.585256 -1.135138 -0.200559 2 6 0 1.459179 -1.381404 0.584967 3 6 0 0.527158 -0.355335 0.806158 4 6 0 0.777297 0.933633 0.290916 5 6 0 1.941021 1.188492 -0.445536 6 6 0 2.829455 0.146301 -0.713873 7 1 0 3.273651 -1.948423 -0.428530 8 1 0 1.274284 -2.379110 0.978336 9 1 0 2.127571 2.183741 -0.845705 10 1 0 3.705533 0.323338 -1.334898 11 8 0 -1.716756 -1.320402 -1.121634 12 8 0 -1.503938 1.304177 -0.329775 13 16 0 -1.970392 -0.289837 -0.129200 14 6 0 -0.365775 1.895408 0.343898 15 1 0 -0.198482 2.830492 -0.222644 16 1 0 -0.685677 2.143367 1.373181 17 6 0 -0.832010 -0.627112 1.330306 18 1 0 -1.130938 0.039463 2.154817 19 1 0 -0.970556 -1.656823 1.689729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394901 0.000000 3 C 2.420194 1.403711 0.000000 4 C 2.791072 2.431219 1.410490 0.000000 5 C 2.423697 2.810422 2.439087 1.400560 0.000000 6 C 1.401860 2.428688 2.804051 2.416784 1.395521 7 H 1.089629 2.154297 3.406701 3.880159 3.408288 8 H 2.157755 1.088275 2.164142 3.419621 3.898683 9 H 3.411840 3.899209 3.425913 2.162850 1.088787 10 H 2.160763 3.411471 3.891887 3.404453 2.157072 11 O 4.403409 3.605935 3.111733 3.646405 4.486757 12 O 4.763241 4.102336 2.858264 2.393030 3.448844 13 S 4.633957 3.669265 2.667759 3.036968 4.193409 14 C 4.264883 3.758466 2.465128 1.494801 2.538551 15 H 4.845195 4.597841 3.425563 2.194075 2.706164 16 H 4.891243 4.200678 2.834783 2.185188 3.334526 17 C 3.778803 2.524684 1.481868 2.471058 3.760284 18 H 4.553854 3.345444 2.173483 2.813366 4.185574 19 H 4.060683 2.683275 2.172030 3.423759 4.597005 6 7 8 9 10 6 C 0.000000 7 H 2.160232 0.000000 8 H 3.414649 2.482384 0.000000 9 H 2.158977 4.308401 4.987468 0.000000 10 H 1.088360 2.483732 4.308741 2.488047 0.000000 11 O 4.794321 5.077299 3.804872 5.209031 5.669972 12 O 4.501833 5.780529 4.795443 3.771960 5.395453 13 S 4.854955 5.508220 4.014924 4.839966 5.834880 14 C 3.793118 5.349496 4.622100 2.777601 4.676036 15 H 4.076100 5.910680 5.545390 2.493395 4.771192 16 H 4.549749 5.972034 4.944709 3.583218 5.470734 17 C 4.264172 4.657877 2.762219 4.625478 5.347520 18 H 4.891370 5.479578 3.608143 4.921275 5.970775 19 H 4.844444 4.752404 2.463146 5.547680 5.910602 11 12 13 14 15 11 O 0.000000 12 O 2.749681 0.000000 13 S 1.453038 1.672929 0.000000 14 C 3.783433 1.448725 2.752075 0.000000 15 H 4.510350 2.011300 3.589548 1.106047 0.000000 16 H 4.391459 2.067329 3.134984 1.106004 1.804482 17 C 2.697301 2.633863 1.881442 2.748361 3.842921 18 H 3.595490 2.812797 2.455576 2.703597 3.783073 19 H 2.928097 3.623591 2.485321 3.846474 4.938549 16 17 18 19 16 H 0.000000 17 C 2.774673 0.000000 18 H 2.288149 1.101590 0.000000 19 H 3.823977 1.099401 1.766186 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7849030 0.8585412 0.7100683 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1418465882 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= 0.000344 -0.000173 -0.000072 Rot= 1.000000 -0.000029 0.000078 -0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680289315937E-01 A.U. after 16 cycles NFock= 15 Conv=0.84D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.12D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.77D-06 Max=8.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.14D-07 Max=4.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.83D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.46D-09 Max=5.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001763144 0.000506577 0.002129869 2 6 0.000189752 -0.000899149 -0.000341834 3 6 -0.001892900 -0.002349483 -0.004602509 4 6 -0.002053657 -0.002046024 -0.004026280 5 6 -0.000264961 -0.000274574 0.000023948 6 6 0.001318097 0.000469326 0.002178749 7 1 0.000294065 0.000125708 0.000374989 8 1 0.000122035 -0.000045232 0.000072373 9 1 0.000027042 0.000014463 0.000135514 10 1 0.000211594 0.000115820 0.000358256 11 8 0.005187907 0.006046839 0.000707360 12 8 -0.001541497 0.002179139 -0.001630733 13 16 -0.002259710 -0.000189532 0.012190275 14 6 -0.000180330 0.000247437 -0.003583708 15 1 0.000115841 -0.000057812 -0.000396189 16 1 0.000218802 0.000198211 -0.000287603 17 6 -0.001436994 -0.003069479 -0.002892496 18 1 0.000227402 -0.000584984 0.000085543 19 1 -0.000045630 -0.000387251 -0.000495524 ------------------------------------------------------------------- Cartesian Forces: Max 0.012190275 RMS 0.002415324 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 = 0.000000392 at pt 33 Maximum DWI gradient std dev = 0.003715533 at pt 36 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 = 0.26452 NET REACTION COORDINATE UP TO THIS POINT = 4.77685 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.590583 -1.133885 -0.194631 2 6 0 1.459863 -1.383975 0.583514 3 6 0 0.522676 -0.361387 0.794456 4 6 0 0.772016 0.928191 0.280239 5 6 0 1.940486 1.187459 -0.445927 6 6 0 2.833633 0.147466 -0.707712 7 1 0 3.284171 -1.944628 -0.415858 8 1 0 1.277770 -2.381093 0.979499 9 1 0 2.128405 2.183852 -0.842544 10 1 0 3.713536 0.327102 -1.322618 11 8 0 -1.706383 -1.307710 -1.120747 12 8 0 -1.508041 1.307881 -0.332712 13 16 0 -1.973614 -0.289604 -0.117659 14 6 0 -0.366425 1.895604 0.334001 15 1 0 -0.195492 2.828109 -0.236246 16 1 0 -0.679245 2.149594 1.364048 17 6 0 -0.834405 -0.635405 1.324483 18 1 0 -1.123028 0.022192 2.160315 19 1 0 -0.970467 -1.669281 1.675770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395200 0.000000 3 C 2.418943 1.403033 0.000000 4 C 2.790133 2.431300 1.410532 0.000000 5 C 2.423719 2.811231 2.438782 1.399949 0.000000 6 C 1.401494 2.428955 2.802849 2.415749 1.395647 7 H 1.089638 2.154339 3.405491 3.879248 3.408279 8 H 2.158144 1.088212 2.164167 3.419958 3.899435 9 H 3.411859 3.899998 3.425840 2.162665 1.088770 10 H 2.160524 3.411769 3.890708 3.403380 2.156967 11 O 4.399071 3.596587 3.087432 3.620010 4.470000 12 O 4.772840 4.110233 2.860205 2.391345 3.452485 13 S 4.642265 3.671247 2.658678 3.029823 4.196385 14 C 4.266281 3.762077 2.469115 1.494934 2.536059 15 H 4.843691 4.599333 3.427973 2.193745 2.701500 16 H 4.889017 4.203704 2.841491 2.184634 3.326364 17 C 3.779779 2.524492 1.482458 2.473027 3.762606 18 H 4.546778 3.336905 2.172797 2.818991 4.187536 19 H 4.057847 2.679725 2.171814 3.424998 4.597413 6 7 8 9 10 6 C 0.000000 7 H 2.159866 0.000000 8 H 3.414820 2.482573 0.000000 9 H 2.159259 4.308388 4.988201 0.000000 10 H 1.088397 2.483410 4.308946 2.488098 0.000000 11 O 4.785382 5.080174 3.803729 5.193651 5.664706 12 O 4.509692 5.792325 4.805327 3.775049 5.404323 13 S 4.863005 5.520175 4.018654 4.844585 5.846018 14 C 3.792298 5.351311 4.627114 2.773360 4.674470 15 H 4.072312 5.909259 5.548362 2.486596 4.766103 16 H 4.543238 5.969873 4.950243 3.571151 5.462250 17 C 4.265818 4.658919 2.761833 4.628441 5.349517 18 H 4.888398 5.470691 3.596378 4.925623 5.967926 19 H 4.842802 4.748965 2.458869 5.549014 5.908956 11 12 13 14 15 11 O 0.000000 12 O 2.738915 0.000000 13 S 1.454007 1.677786 0.000000 14 C 3.764705 1.446794 2.749943 0.000000 15 H 4.491117 2.010767 3.591089 1.106330 0.000000 16 H 4.379745 2.067457 3.133773 1.106057 1.804256 17 C 2.681695 2.641295 1.870066 2.757910 3.852274 18 H 3.588079 2.831327 2.451505 2.723517 3.804865 19 H 2.914243 3.631319 2.475116 3.856633 4.948021 16 17 18 19 16 H 0.000000 17 C 2.789598 0.000000 18 H 2.314481 1.101977 0.000000 19 H 3.842628 1.100371 1.766109 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7922516 0.8589469 0.7095754 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2459338397 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= 0.000435 -0.000219 -0.000030 Rot= 1.000000 -0.000010 0.000078 -0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.691038523647E-01 A.U. after 16 cycles NFock= 15 Conv=0.75D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=6.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=8.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.08D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.07D-07 Max=1.60D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.77D-08 Max=2.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.34D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001877917 0.000348278 0.001989542 2 6 0.000291439 -0.000839721 -0.000633486 3 6 -0.001231649 -0.001902472 -0.003556508 4 6 -0.001592159 -0.001726826 -0.003419977 5 6 -0.000129449 -0.000456228 -0.000255270 6 6 0.001538117 0.000376545 0.002082686 7 1 0.000291045 0.000114138 0.000364760 8 1 0.000082593 -0.000055678 -0.000003142 9 1 0.000014606 -0.000016020 0.000057859 10 1 0.000230574 0.000104291 0.000363929 11 8 0.004346389 0.005737990 0.000237052 12 8 -0.002161172 0.001319315 -0.001069205 13 16 -0.003414143 0.000423040 0.009247528 14 6 -0.000275464 -0.000083081 -0.003262218 15 1 0.000057181 -0.000092771 -0.000385911 16 1 0.000172484 0.000156298 -0.000272063 17 6 -0.000386705 -0.002606326 -0.001270287 18 1 0.000257528 -0.000491403 0.000126502 19 1 0.000030868 -0.000309370 -0.000341790 ------------------------------------------------------------------- Cartesian Forces: Max 0.009247528 RMS 0.002001130 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 = 0.000000083 at pt 32 Maximum DWI gradient std dev = 0.003857679 at pt 36 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 = 0.26491 NET REACTION COORDINATE UP TO THIS POINT = 5.04176 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.597065 -1.132847 -0.188210 2 6 0 1.460985 -1.386715 0.581198 3 6 0 0.519358 -0.367152 0.783920 4 6 0 0.767202 0.922725 0.269553 5 6 0 1.940199 1.185761 -0.447153 6 6 0 2.839103 0.148572 -0.700816 7 1 0 3.296163 -1.940857 -0.401937 8 1 0 1.280563 -2.383647 0.978315 9 1 0 2.128745 2.182868 -0.841664 10 1 0 3.723507 0.331158 -1.308399 11 8 0 -1.696468 -1.293754 -1.120787 12 8 0 -1.514022 1.310475 -0.334668 13 16 0 -1.978188 -0.288875 -0.107182 14 6 0 -0.367475 1.894829 0.323455 15 1 0 -0.193942 2.824168 -0.251649 16 1 0 -0.673021 2.155447 1.354112 17 6 0 -0.834781 -0.643296 1.321388 18 1 0 -1.113494 0.005992 2.167097 19 1 0 -0.968653 -1.680879 1.664502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395391 0.000000 3 C 2.418304 1.402593 0.000000 4 C 2.789860 2.431455 1.410597 0.000000 5 C 2.423730 2.811545 2.438416 1.399563 0.000000 6 C 1.401207 2.428966 2.802076 2.415306 1.395756 7 H 1.089632 2.154415 3.404915 3.879000 3.408287 8 H 2.158347 1.088176 2.164133 3.420231 3.899712 9 H 3.411787 3.900303 3.425675 2.162536 1.088765 10 H 2.160325 3.411842 3.889988 3.402884 2.156914 11 O 4.396592 3.588162 3.065353 3.593814 4.452766 12 O 4.784591 4.118776 2.863618 2.391531 3.458302 13 S 4.653149 3.675192 2.652909 3.024413 4.200463 14 C 4.268152 3.765399 2.472865 1.495120 2.534161 15 H 4.842697 4.600430 3.430121 2.193385 2.697621 16 H 4.887238 4.206934 2.847876 2.184059 3.318700 17 C 3.781020 2.524103 1.482842 2.474899 3.764798 18 H 4.540118 3.329062 2.172239 2.824551 4.189415 19 H 4.055518 2.676420 2.171516 3.426052 4.597623 6 7 8 9 10 6 C 0.000000 7 H 2.159617 0.000000 8 H 3.414771 2.482701 0.000000 9 H 2.159353 4.308286 4.988466 0.000000 10 H 1.088423 2.483213 4.308968 2.487958 0.000000 11 O 4.777875 5.085456 3.802212 5.176588 5.661419 12 O 4.520375 5.806339 4.814579 3.779930 5.416542 13 S 4.873403 5.534863 4.023162 4.849317 5.859752 14 C 3.792188 5.353590 4.631439 2.769762 4.673772 15 H 4.069390 5.908375 5.550524 2.480778 4.762166 16 H 4.537102 5.968068 4.955915 3.559786 5.454031 17 C 4.267762 4.660280 2.760652 4.631250 5.351946 18 H 4.885518 5.462164 3.585399 4.929862 5.965013 19 H 4.841553 4.746200 2.454324 5.550071 5.907859 11 12 13 14 15 11 O 0.000000 12 O 2.726404 0.000000 13 S 1.454835 1.680809 0.000000 14 C 3.744212 1.445395 2.747437 0.000000 15 H 4.468811 2.010167 3.591022 1.106584 0.000000 16 H 4.366870 2.067181 3.132658 1.106135 1.804210 17 C 2.670173 2.649738 1.863815 2.767006 3.861143 18 H 3.583209 2.849724 2.450916 2.742858 3.825967 19 H 2.904723 3.638998 2.468947 3.865943 4.956538 16 17 18 19 16 H 0.000000 17 C 2.803604 0.000000 18 H 2.339897 1.102034 0.000000 19 H 3.860199 1.101012 1.766102 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7999040 0.8584574 0.7087581 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3107225674 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= 0.000477 -0.000236 -0.000030 Rot= 1.000000 0.000015 0.000076 -0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.700231402963E-01 A.U. after 16 cycles NFock= 15 Conv=0.62D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.86D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.02D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.04D-07 Max=1.57D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.71D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.24D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001911657 0.000250971 0.001835349 2 6 0.000392519 -0.000750571 -0.000732982 3 6 -0.000758384 -0.001560623 -0.002739471 4 6 -0.001235744 -0.001504132 -0.002951318 5 6 -0.000047256 -0.000575698 -0.000441521 6 6 0.001661525 0.000317953 0.001992102 7 1 0.000272953 0.000100113 0.000337418 8 1 0.000058967 -0.000061910 -0.000051779 9 1 -0.000000395 -0.000037883 -0.000005307 10 1 0.000233105 0.000097531 0.000358804 11 8 0.003456650 0.005363628 -0.000131289 12 8 -0.002495536 0.000791862 -0.000480298 13 16 -0.003634561 0.000556987 0.007318223 14 6 -0.000342891 -0.000331822 -0.002969538 15 1 0.000016599 -0.000117817 -0.000369769 16 1 0.000151420 0.000126533 -0.000254967 17 6 0.000063076 -0.002048663 -0.000590490 18 1 0.000245852 -0.000383922 0.000116428 19 1 0.000050445 -0.000232537 -0.000239596 ------------------------------------------------------------------- Cartesian Forces: Max 0.007318223 RMS 0.001717807 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 = 0.000000032 at pt 25 Maximum DWI gradient std dev = 0.004226974 at pt 36 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 = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 5.30705 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.604449 -1.131943 -0.181415 2 6 0 1.462588 -1.389485 0.578455 3 6 0 0.517064 -0.372613 0.774500 4 6 0 0.762894 0.917232 0.258906 5 6 0 1.940120 1.183508 -0.449122 6 6 0 2.845649 0.149651 -0.693301 7 1 0 3.308997 -1.937210 -0.387374 8 1 0 1.282960 -2.386607 0.975416 9 1 0 2.128503 2.180893 -0.843040 10 1 0 3.734971 0.335495 -1.292691 11 8 0 -1.687652 -1.278982 -1.121798 12 8 0 -1.521526 1.312282 -0.335262 13 16 0 -1.983380 -0.288059 -0.097520 14 6 0 -0.368783 1.893237 0.312494 15 1 0 -0.193543 2.818892 -0.268461 16 1 0 -0.666488 2.161121 1.343707 17 6 0 -0.834086 -0.650256 1.319535 18 1 0 -1.103434 -0.008023 2.173555 19 1 0 -0.966272 -1.690851 1.655511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395557 0.000000 3 C 2.418167 1.402311 0.000000 4 C 2.790041 2.431589 1.410663 0.000000 5 C 2.423698 2.811448 2.438001 1.399309 0.000000 6 C 1.400959 2.428818 2.801697 2.415315 1.395875 7 H 1.089615 2.154542 3.404820 3.879195 3.408301 8 H 2.158420 1.088162 2.164055 3.420410 3.899601 9 H 3.411621 3.900217 3.425429 2.162409 1.088778 10 H 2.160182 3.411813 3.889681 3.402810 2.156902 11 O 4.396371 3.581492 3.046018 3.568596 4.435885 12 O 4.798081 4.127876 2.868152 2.393256 3.465911 13 S 4.665551 3.680323 2.649489 3.020229 4.205114 14 C 4.270337 3.768411 2.476338 1.495376 2.532747 15 H 4.842049 4.601138 3.431972 2.192988 2.694371 16 H 4.885622 4.210152 2.853875 2.183389 3.311248 17 C 3.782645 2.523959 1.483157 2.476347 3.766570 18 H 4.534036 3.322235 2.171703 2.829339 4.190632 19 H 4.054224 2.673992 2.171225 3.426750 4.597666 6 7 8 9 10 6 C 0.000000 7 H 2.159461 0.000000 8 H 3.414560 2.482736 0.000000 9 H 2.159321 4.308129 4.988365 0.000000 10 H 1.088439 2.483192 4.308887 2.487654 0.000000 11 O 4.772360 5.093049 3.801273 5.158632 5.660440 12 O 4.533444 5.822016 4.823360 3.786163 5.431532 13 S 4.885291 5.550943 4.027912 4.853772 5.875099 14 C 3.792662 5.356137 4.635168 2.766666 4.673754 15 H 4.067188 5.907828 5.551983 2.475697 4.759152 16 H 4.531062 5.966359 4.961634 3.548834 5.445764 17 C 4.269872 4.662073 2.759568 4.633472 5.354597 18 H 4.882517 5.454325 3.576041 4.933215 5.961797 19 H 4.840982 4.744681 2.450643 5.550747 5.907593 11 12 13 14 15 11 O 0.000000 12 O 2.713096 0.000000 13 S 1.455517 1.682534 0.000000 14 C 3.722846 1.444269 2.744647 0.000000 15 H 4.444449 2.009447 3.589691 1.106822 0.000000 16 H 4.353827 2.066533 3.132064 1.106251 1.804280 17 C 2.661575 2.657533 1.860137 2.774886 3.868722 18 H 3.579945 2.865689 2.451634 2.760082 3.844840 19 H 2.898875 3.645586 2.464844 3.873807 4.963524 16 17 18 19 16 H 0.000000 17 C 2.816472 0.000000 18 H 2.363209 1.101981 0.000000 19 H 3.876182 1.101450 1.766096 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8079567 0.8572756 0.7076784 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3491247811 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= 0.000493 -0.000227 -0.000048 Rot= 1.000000 0.000043 0.000074 -0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.708272606030E-01 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.80D-03 Max=6.40D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=8.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.97D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.02D-07 Max=1.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.66D-08 Max=2.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.16D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001865629 0.000199335 0.001704550 2 6 0.000467252 -0.000654121 -0.000701415 3 6 -0.000447984 -0.001302691 -0.002176573 4 6 -0.000965259 -0.001328042 -0.002595279 5 6 0.000014523 -0.000631702 -0.000557342 6 6 0.001685789 0.000280932 0.001887774 7 1 0.000249639 0.000087684 0.000308718 8 1 0.000048077 -0.000060776 -0.000071401 9 1 -0.000009812 -0.000051475 -0.000047989 10 1 0.000224125 0.000090764 0.000345803 11 8 0.002609440 0.004924823 -0.000420058 12 8 -0.002620662 0.000505560 0.000064944 13 16 -0.003424219 0.000428786 0.005959859 14 6 -0.000343353 -0.000454630 -0.002689664 15 1 -0.000007167 -0.000131639 -0.000349180 16 1 0.000145615 0.000109029 -0.000238415 17 6 0.000240184 -0.001556315 -0.000345963 18 1 0.000218548 -0.000284786 0.000088684 19 1 0.000049637 -0.000170740 -0.000167052 ------------------------------------------------------------------- Cartesian Forces: Max 0.005959859 RMS 0.001495983 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 = 0.000000028 at pt 25 Maximum DWI gradient std dev = 0.004556442 at pt 36 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 = 0.26545 NET REACTION COORDINATE UP TO THIS POINT = 5.57250 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.612487 -1.131090 -0.174228 2 6 0 1.464654 -1.392192 0.575671 3 6 0 0.515553 -0.377799 0.765850 4 6 0 0.759051 0.911732 0.248208 5 6 0 1.940254 1.180850 -0.451727 6 6 0 2.852995 0.150716 -0.685296 7 1 0 3.322335 -1.933652 -0.372279 8 1 0 1.285295 -2.389722 0.971718 9 1 0 2.127874 2.178149 -0.846299 10 1 0 3.747482 0.340010 -1.275874 11 8 0 -1.680309 -1.263781 -1.123779 12 8 0 -1.530196 1.313636 -0.334262 13 16 0 -1.988764 -0.287432 -0.088530 14 6 0 -0.370131 1.891124 0.301273 15 1 0 -0.193930 2.812588 -0.286445 16 1 0 -0.659172 2.166955 1.333019 17 6 0 -0.832812 -0.656230 1.318107 18 1 0 -1.093372 -0.019575 2.178937 19 1 0 -0.963750 -1.699111 1.648462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395723 0.000000 3 C 2.418332 1.402125 0.000000 4 C 2.790484 2.431702 1.410721 0.000000 5 C 2.423627 2.811100 2.437550 1.399133 0.000000 6 C 1.400736 2.428599 2.801569 2.415611 1.396004 7 H 1.089593 2.154708 3.405002 3.879644 3.408311 8 H 2.158422 1.088159 2.163960 3.420526 3.899250 9 H 3.411392 3.899897 3.425124 2.162275 1.088804 10 H 2.160086 3.411751 3.889634 3.403000 2.156920 11 O 4.398563 3.577068 3.029435 3.544811 4.419994 12 O 4.812912 4.137464 2.873376 2.396132 3.474975 13 S 4.678741 3.686157 2.647590 3.016932 4.210100 14 C 4.272692 3.771193 2.479573 1.495687 2.531675 15 H 4.841608 4.601556 3.433548 2.192551 2.691584 16 H 4.883917 4.213281 2.859621 2.182603 3.303746 17 C 3.784526 2.524123 1.483442 2.477341 3.767900 18 H 4.528382 3.316329 2.171124 2.833111 4.190979 19 H 4.053927 2.672495 2.170993 3.427135 4.597631 6 7 8 9 10 6 C 0.000000 7 H 2.159363 0.000000 8 H 3.414265 2.482712 0.000000 9 H 2.159215 4.307939 4.988043 0.000000 10 H 1.088449 2.483299 4.308767 2.487251 0.000000 11 O 4.769059 5.102933 3.801798 5.140636 5.661819 12 O 4.548403 5.838954 4.831919 3.793552 5.448712 13 S 4.898034 5.567614 4.032767 4.857985 5.891349 14 C 3.793532 5.358814 4.638489 2.763935 4.674194 15 H 4.065513 5.907476 5.552937 2.471179 4.756820 16 H 4.524835 5.964513 4.967373 3.537963 5.437155 17 C 4.271997 4.664167 2.758868 4.635086 5.357268 18 H 4.879206 5.447097 3.568337 4.935431 5.958095 19 H 4.841057 4.744358 2.448087 5.551137 5.908085 11 12 13 14 15 11 O 0.000000 12 O 2.699806 0.000000 13 S 1.456071 1.683476 0.000000 14 C 3.701455 1.443311 2.741902 0.000000 15 H 4.418963 2.008668 3.587579 1.107047 0.000000 16 H 4.341489 2.065590 3.132512 1.106403 1.804426 17 C 2.655217 2.664028 1.857650 2.781554 3.874978 18 H 3.577776 2.878270 2.452525 2.774793 3.861120 19 H 2.896254 3.650850 2.461834 3.880347 4.969096 16 17 18 19 16 H 0.000000 17 C 2.828559 0.000000 18 H 2.384329 1.101930 0.000000 19 H 3.890853 1.101762 1.766082 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8162907 0.8555696 0.7063750 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3668944670 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= 0.000506 -0.000203 -0.000064 Rot= 1.000000 0.000072 0.000074 -0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715377209487E-01 A.U. after 16 cycles NFock= 15 Conv=0.52D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.75D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=8.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.93D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.00D-07 Max=1.51D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.61D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.09D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001768923 0.000174443 0.001602172 2 6 0.000514175 -0.000555329 -0.000598706 3 6 -0.000251664 -0.001098504 -0.001800911 4 6 -0.000758950 -0.001173592 -0.002321943 5 6 0.000068851 -0.000638793 -0.000621112 6 6 0.001632196 0.000251861 0.001763214 7 1 0.000225754 0.000078352 0.000284773 8 1 0.000044548 -0.000054045 -0.000070144 9 1 -0.000012348 -0.000058559 -0.000072621 10 1 0.000207534 0.000082559 0.000326369 11 8 0.001851255 0.004444455 -0.000635670 12 8 -0.002599572 0.000363510 0.000544884 13 16 -0.003062897 0.000215063 0.004905534 14 6 -0.000297857 -0.000482496 -0.002425913 15 1 -0.000020684 -0.000137646 -0.000326738 16 1 0.000147660 0.000099852 -0.000224105 17 6 0.000308323 -0.001180257 -0.000273836 18 1 0.000189458 -0.000205454 0.000059896 19 1 0.000045295 -0.000125421 -0.000115141 ------------------------------------------------------------------- Cartesian Forces: Max 0.004905534 RMS 0.001309999 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 = 0.000000027 at pt 25 Maximum DWI gradient std dev = 0.005023270 at pt 36 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 = 0.26552 NET REACTION COORDINATE UP TO THIS POINT = 5.83802 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.620991 -1.130221 -0.166585 2 6 0 1.467153 -1.394753 0.573135 3 6 0 0.514617 -0.382718 0.757652 4 6 0 0.755627 0.906270 0.237368 5 6 0 1.940630 1.177927 -0.454869 6 6 0 2.860882 0.151759 -0.676950 7 1 0 3.336015 -1.930108 -0.356546 8 1 0 1.287818 -2.392743 0.968031 9 1 0 2.127131 2.174851 -0.851004 10 1 0 3.760633 0.344564 -1.258331 11 8 0 -1.674645 -1.248478 -1.126676 12 8 0 -1.539720 1.314774 -0.331518 13 16 0 -1.994119 -0.287120 -0.080175 14 6 0 -0.371334 1.888762 0.289892 15 1 0 -0.194852 2.805508 -0.305471 16 1 0 -0.650741 2.173248 1.322134 17 6 0 -0.831180 -0.661387 1.316697 18 1 0 -1.083531 -0.028904 2.183024 19 1 0 -0.961144 -1.705912 1.642968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395889 0.000000 3 C 2.418633 1.401994 0.000000 4 C 2.791067 2.431813 1.410770 0.000000 5 C 2.423539 2.810632 2.437075 1.399007 0.000000 6 C 1.400533 2.428352 2.801555 2.416063 1.396139 7 H 1.089571 2.154892 3.405311 3.880229 3.408320 8 H 2.158395 1.088158 2.163863 3.420612 3.898781 9 H 3.411132 3.899464 3.424783 2.162146 1.088836 10 H 2.160020 3.411678 3.889698 3.403335 2.156955 11 O 4.403209 3.575143 3.015477 3.522752 4.405563 12 O 4.828739 4.147435 2.878901 2.399818 3.485224 13 S 4.692283 3.692433 2.646668 3.014319 4.215330 14 C 4.275118 3.773822 2.482605 1.496025 2.530836 15 H 4.841304 4.601783 3.434874 2.192074 2.689168 16 H 4.881949 4.216291 2.865251 2.181702 3.296000 17 C 3.786478 2.524488 1.483696 2.477994 3.768879 18 H 4.522946 3.311083 2.170471 2.835953 4.190522 19 H 4.054330 2.671701 2.170829 3.427318 4.597580 6 7 8 9 10 6 C 0.000000 7 H 2.159301 0.000000 8 H 3.413940 2.482669 0.000000 9 H 2.159070 4.307734 4.987610 0.000000 10 H 1.088453 2.483476 4.308637 2.486803 0.000000 11 O 4.768011 5.115119 3.804382 5.123347 5.665454 12 O 4.564781 5.856849 4.840401 3.802026 5.467544 13 S 4.911190 5.584453 4.037758 4.862117 5.907982 14 C 3.794625 5.361537 4.641545 2.761489 4.674900 15 H 4.064221 5.907258 5.553552 2.467173 4.755003 16 H 4.518214 5.962359 4.973096 3.526913 5.427993 17 C 4.274009 4.666359 2.758499 4.636246 5.359800 18 H 4.875498 5.440255 3.561915 4.936620 5.953850 19 H 4.841574 4.744881 2.446448 5.551366 5.909075 11 12 13 14 15 11 O 0.000000 12 O 2.687144 0.000000 13 S 1.456514 1.683959 0.000000 14 C 3.680701 1.442477 2.739497 0.000000 15 H 4.393059 2.007894 3.585034 1.107261 0.000000 16 H 4.330503 2.064419 3.134414 1.106583 1.804630 17 C 2.650694 2.669055 1.855735 2.787300 3.880168 18 H 3.576435 2.887300 2.453144 2.787224 3.875081 19 H 2.896422 3.654845 2.459519 3.885920 4.973583 16 17 18 19 16 H 0.000000 17 C 2.840377 0.000000 18 H 2.403729 1.101925 0.000000 19 H 3.904762 1.101988 1.766067 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8247299 0.8534611 0.7048738 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3662316214 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= 0.000522 -0.000173 -0.000075 Rot= 1.000000 0.000101 0.000075 -0.000036 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721689815951E-01 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.69D-03 Max=6.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.90D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.84D-08 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.57D-08 Max=2.63D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001648110 0.000164026 0.001520304 2 6 0.000540661 -0.000456349 -0.000465515 3 6 -0.000127893 -0.000928824 -0.001540522 4 6 -0.000598654 -0.001032739 -0.002100428 5 6 0.000117063 -0.000616173 -0.000648635 6 6 0.001529383 0.000224591 0.001620630 7 1 0.000202926 0.000071917 0.000265790 8 1 0.000044470 -0.000044509 -0.000057157 9 1 -0.000010172 -0.000061079 -0.000084633 10 1 0.000186848 0.000073268 0.000301800 11 8 0.001202051 0.003950592 -0.000780124 12 8 -0.002485776 0.000297583 0.000949277 13 16 -0.002676036 0.000015171 0.004034435 14 6 -0.000232237 -0.000455559 -0.002182759 15 1 -0.000028918 -0.000139385 -0.000303809 16 1 0.000152260 0.000094944 -0.000212939 17 6 0.000331292 -0.000915485 -0.000270711 18 1 0.000162666 -0.000148017 0.000035459 19 1 0.000041956 -0.000093973 -0.000080464 ------------------------------------------------------------------- Cartesian Forces: Max 0.004034435 RMS 0.001151115 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 = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.005776604 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 = 0.26554 NET REACTION COORDINATE UP TO THIS POINT = 6.10356 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.629827 -1.129286 -0.158437 2 6 0 1.470061 -1.397090 0.571056 3 6 0 0.514108 -0.387361 0.749709 4 6 0 0.752586 0.900894 0.226351 5 6 0 1.941269 1.174840 -0.458462 6 6 0 2.869087 0.152763 -0.668424 7 1 0 3.349944 -1.926509 -0.340052 8 1 0 1.290693 -2.395469 0.964949 9 1 0 2.126487 2.171166 -0.856792 10 1 0 3.774069 0.349028 -1.240454 11 8 0 -1.670750 -1.233355 -1.130377 12 8 0 -1.549837 1.315840 -0.326961 13 16 0 -1.999338 -0.287135 -0.072476 14 6 0 -0.372267 1.886341 0.278421 15 1 0 -0.196163 2.797827 -0.325450 16 1 0 -0.641028 2.180200 1.311081 17 6 0 -0.829304 -0.665961 1.315071 18 1 0 -1.074036 -0.036505 2.185838 19 1 0 -0.958404 -1.711635 1.638546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396043 0.000000 3 C 2.418977 1.401897 0.000000 4 C 2.791724 2.431938 1.410807 0.000000 5 C 2.423453 2.810119 2.436583 1.398922 0.000000 6 C 1.400350 2.428092 2.801564 2.416589 1.396271 7 H 1.089549 2.155078 3.405660 3.880887 3.408336 8 H 2.158355 1.088156 2.163772 3.420686 3.898263 9 H 3.410869 3.898987 3.424423 2.162035 1.088870 10 H 2.159968 3.411591 3.889777 3.403738 2.156996 11 O 4.410268 3.575805 3.004003 3.502612 4.392899 12 O 4.845269 4.157669 2.884438 2.404056 3.496426 13 S 4.705929 3.699035 2.646402 3.012274 4.220751 14 C 4.277549 3.776339 2.485457 1.496367 2.530154 15 H 4.841108 4.601886 3.435967 2.191566 2.687079 16 H 4.879618 4.219164 2.870862 2.180693 3.287900 17 C 3.788335 2.524913 1.483916 2.478452 3.769621 18 H 4.517565 3.306228 2.169739 2.838107 4.189480 19 H 4.055081 2.671314 2.170720 3.427403 4.597531 6 7 8 9 10 6 C 0.000000 7 H 2.159264 0.000000 8 H 3.413608 2.482633 0.000000 9 H 2.158909 4.307529 4.987128 0.000000 10 H 1.088453 2.483682 4.308506 2.486344 0.000000 11 O 4.769156 5.129566 3.809337 5.107311 5.671165 12 O 4.582165 5.875445 4.848861 3.811517 5.487547 13 S 4.924452 5.601246 4.042972 4.866295 5.924619 14 C 3.795812 5.364251 4.644422 2.759277 4.675727 15 H 4.063220 5.907151 5.553934 2.463683 4.753587 16 H 4.511081 5.959795 4.978765 3.515522 5.418174 17 C 4.275823 4.668460 2.758291 4.637131 5.362085 18 H 4.871433 5.433583 3.556293 4.937080 5.949137 19 H 4.842291 4.745828 2.445363 5.551523 5.910269 11 12 13 14 15 11 O 0.000000 12 O 2.675536 0.000000 13 S 1.456865 1.684145 0.000000 14 C 3.661048 1.441745 2.737606 0.000000 15 H 4.367235 2.007167 3.582238 1.107464 0.000000 16 H 4.321274 2.063064 3.137990 1.106785 1.804882 17 C 2.647676 2.672635 1.854124 2.792450 3.884585 18 H 3.575724 2.892989 2.453361 2.797867 3.887244 19 H 2.898814 3.657679 2.457710 3.890878 4.977302 16 17 18 19 16 H 0.000000 17 C 2.852385 0.000000 18 H 2.422081 1.101972 0.000000 19 H 3.918462 1.102151 1.766058 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8331201 0.8510395 0.7031961 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3482808154 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= 0.000540 -0.000146 -0.000082 Rot= 1.000000 0.000128 0.000075 -0.000034 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.727324154105E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=5.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.93D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.87D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.69D-08 Max=1.46D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.53D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.98D-09 Max=5.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001520513 0.000161581 0.001449060 2 6 0.000554303 -0.000360717 -0.000325889 3 6 -0.000047772 -0.000785215 -0.001345388 4 6 -0.000472035 -0.000904875 -0.001907459 5 6 0.000156155 -0.000579139 -0.000652344 6 6 0.001401472 0.000198315 0.001466813 7 1 0.000181665 0.000067669 0.000250031 8 1 0.000045754 -0.000034200 -0.000039235 9 1 -0.000006026 -0.000060772 -0.000089013 10 1 0.000164897 0.000063807 0.000273744 11 8 0.000666863 0.003467836 -0.000860388 12 8 -0.002316846 0.000269755 0.001271269 13 16 -0.002316485 -0.000130028 0.003297861 14 6 -0.000164690 -0.000403913 -0.001962302 15 1 -0.000034513 -0.000139288 -0.000280838 16 1 0.000156096 0.000091512 -0.000205037 17 6 0.000332109 -0.000739366 -0.000297234 18 1 0.000138771 -0.000109745 0.000016405 19 1 0.000039769 -0.000073217 -0.000060053 ------------------------------------------------------------------- Cartesian Forces: Max 0.003467836 RMS 0.001015515 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 = 0.000000021 at pt 24 Maximum DWI gradient std dev = 0.006838429 at pt 72 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 = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 6.36912 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.638900 -1.128246 -0.149773 2 6 0 1.473371 -1.399138 0.569578 3 6 0 0.513931 -0.391720 0.741930 4 6 0 0.749902 0.895642 0.215192 5 6 0 1.942164 1.171659 -0.462437 6 6 0 2.877433 0.153715 -0.659880 7 1 0 3.364049 -1.922796 -0.322744 8 1 0 1.294030 -2.397758 0.962863 9 1 0 2.126051 2.167209 -0.863404 10 1 0 3.787491 0.353309 -1.222625 11 8 0 -1.668623 -1.218638 -1.134738 12 8 0 -1.560315 1.316922 -0.320616 13 16 0 -2.004377 -0.287423 -0.065459 14 6 0 -0.372866 1.883983 0.266915 15 1 0 -0.197777 2.789653 -0.346281 16 1 0 -0.630013 2.187911 1.299851 17 6 0 -0.827260 -0.670190 1.313078 18 1 0 -1.064984 -0.042955 2.187502 19 1 0 -0.955493 -1.716680 1.634660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396175 0.000000 3 C 2.419317 1.401827 0.000000 4 C 2.792424 2.432080 1.410828 0.000000 5 C 2.423378 2.809593 2.436083 1.398876 0.000000 6 C 1.400190 2.427820 2.801555 2.417146 1.396395 7 H 1.089527 2.155254 3.406008 3.881589 3.408360 8 H 2.158309 1.088155 2.163690 3.420757 3.897730 9 H 3.410616 3.898494 3.424054 2.161952 1.088903 10 H 2.159925 3.411482 3.889825 3.404172 2.157038 11 O 4.419625 3.579022 2.994866 3.484502 4.382156 12 O 4.862246 4.168054 2.889802 2.408666 3.508358 13 S 4.719546 3.705930 2.646627 3.010725 4.226310 14 C 4.279939 3.778766 2.488146 1.496697 2.529570 15 H 4.841000 4.601902 3.436840 2.191033 2.685284 16 H 4.876894 4.221900 2.876522 2.179589 3.279409 17 C 3.789988 2.525284 1.484099 2.478836 3.770222 18 H 4.512146 3.301538 2.168937 2.839857 4.188127 19 H 4.055874 2.671069 2.170643 3.427461 4.597470 6 7 8 9 10 6 C 0.000000 7 H 2.159248 0.000000 8 H 3.413280 2.482611 0.000000 9 H 2.158739 4.307330 4.986626 0.000000 10 H 1.088451 2.483896 4.308373 2.485892 0.000000 11 O 4.772366 5.146160 3.816749 5.092851 5.678725 12 O 4.600191 5.894500 4.857309 3.821898 5.508285 13 S 4.937612 5.617886 4.048512 4.870562 5.940986 14 C 3.797001 5.366916 4.647170 2.757249 4.676565 15 H 4.062441 5.907143 5.554150 2.460697 4.752485 16 H 4.503407 5.956782 4.984362 3.503711 5.407679 17 C 4.277398 4.670332 2.758081 4.637882 5.364072 18 H 4.867126 5.426921 3.551026 4.937161 5.944115 19 H 4.842996 4.746826 2.444490 5.551651 5.911415 11 12 13 14 15 11 O 0.000000 12 O 2.665255 0.000000 13 S 1.457138 1.684107 0.000000 14 C 3.642783 1.441106 2.736293 0.000000 15 H 4.341826 2.006516 3.579254 1.107657 0.000000 16 H 4.313990 2.061553 3.143282 1.107003 1.805180 17 C 2.645844 2.674872 1.852696 2.797272 3.888475 18 H 3.575456 2.895734 2.453172 2.807271 3.898176 19 H 2.902786 3.659460 2.456285 3.895504 4.980491 16 17 18 19 16 H 0.000000 17 C 2.864929 0.000000 18 H 2.440059 1.102067 0.000000 19 H 3.932411 1.102270 1.766062 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8413471 0.8483733 0.7013630 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3141137720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= 0.000556 -0.000124 -0.000089 Rot= 1.000000 0.000151 0.000076 -0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.732375445336E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.40D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.85D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=1.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.49D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001395661 0.000163762 0.001380958 2 6 0.000560175 -0.000272499 -0.000193468 3 6 0.000006306 -0.000664729 -0.001186764 4 6 -0.000371640 -0.000791680 -0.001729823 5 6 0.000183245 -0.000537157 -0.000640994 6 6 0.001264679 0.000174390 0.001309671 7 1 0.000162164 0.000064982 0.000235816 8 1 0.000047435 -0.000024310 -0.000020562 9 1 -0.000001922 -0.000058938 -0.000089167 10 1 0.000143592 0.000055010 0.000244009 11 8 0.000241358 0.003015517 -0.000888637 12 8 -0.002116634 0.000260011 0.001507749 13 16 -0.002003701 -0.000213415 0.002676064 14 6 -0.000105322 -0.000346040 -0.001764385 15 1 -0.000038628 -0.000138615 -0.000257889 16 1 0.000157429 0.000087948 -0.000199873 17 6 0.000320140 -0.000627723 -0.000334779 18 1 0.000117667 -0.000086206 0.000002442 19 1 0.000037995 -0.000060309 -0.000050366 ------------------------------------------------------------------- Cartesian Forces: Max 0.003015517 RMS 0.000900310 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 = 0.000000017 at pt 15 Maximum DWI gradient std dev = 0.008189913 at pt 72 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 = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 6.63470 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.648141 -1.127067 -0.140614 2 6 0 1.477081 -1.400853 0.568790 3 6 0 0.514027 -0.395803 0.734299 4 6 0 0.747550 0.890532 0.203967 5 6 0 1.943281 1.168422 -0.466736 6 6 0 2.885780 0.154616 -0.651460 7 1 0 3.378271 -1.918917 -0.304646 8 1 0 1.297904 -2.399532 0.962000 9 1 0 2.125834 2.163055 -0.870664 10 1 0 3.800661 0.357359 -1.205177 11 8 0 -1.668188 -1.204483 -1.139603 12 8 0 -1.570942 1.318064 -0.312605 13 16 0 -2.009231 -0.287896 -0.059133 14 6 0 -0.373110 1.881743 0.255420 15 1 0 -0.199637 2.781054 -0.367841 16 1 0 -0.617797 2.196389 1.288418 17 6 0 -0.825110 -0.674283 1.310622 18 1 0 -1.056451 -0.048811 2.188182 19 1 0 -0.952409 -1.721406 1.630811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396279 0.000000 3 C 2.419641 1.401782 0.000000 4 C 2.793150 2.432233 1.410831 0.000000 5 C 2.423314 2.809062 2.435581 1.398870 0.000000 6 C 1.400052 2.427535 2.801518 2.417717 1.396507 7 H 1.089506 2.155413 3.406344 3.882318 3.408392 8 H 2.158255 1.088153 2.163617 3.420822 3.897190 9 H 3.410378 3.897993 3.423680 2.161900 1.088935 10 H 2.159888 3.411348 3.889832 3.404622 2.157077 11 O 4.431102 3.584673 2.987898 3.468437 4.373343 12 O 4.879437 4.178494 2.894900 2.413511 3.520783 13 S 4.733071 3.713130 2.647264 3.009610 4.231944 14 C 4.282258 3.781117 2.490693 1.497005 2.529032 15 H 4.840958 4.601848 3.437506 2.190479 2.683740 16 H 4.873791 4.224516 2.882280 2.178410 3.270535 17 C 3.791381 2.525530 1.484246 2.479232 3.770749 18 H 4.506653 3.296851 2.168081 2.841459 4.186721 19 H 4.056494 2.670780 2.170574 3.427531 4.597372 6 7 8 9 10 6 C 0.000000 7 H 2.159252 0.000000 8 H 3.412956 2.482601 0.000000 9 H 2.158563 4.307142 4.986113 0.000000 10 H 1.088446 2.484110 4.308236 2.485454 0.000000 11 O 4.777453 5.164718 3.826562 5.080082 5.687878 12 O 4.618529 5.913783 4.865739 3.832961 5.529355 13 S 4.950536 5.634331 4.054487 4.874885 5.956897 14 C 3.798127 5.369502 4.649823 2.755345 4.677335 15 H 4.061824 5.907212 5.554239 2.458164 4.751612 16 H 4.495222 5.953332 4.989885 3.491455 5.396557 17 C 4.278732 4.671897 2.757755 4.638595 5.365752 18 H 4.862729 5.420170 3.545758 4.937188 5.938973 19 H 4.843544 4.747609 2.443578 5.551756 5.912341 11 12 13 14 15 11 O 0.000000 12 O 2.656431 0.000000 13 S 1.457346 1.683881 0.000000 14 C 3.626032 1.440551 2.735538 0.000000 15 H 4.317031 2.005957 3.576085 1.107839 0.000000 16 H 4.308659 2.059907 3.150183 1.107230 1.805515 17 C 2.644900 2.675926 1.851396 2.801967 3.892018 18 H 3.575465 2.896029 2.452626 2.815947 3.908390 19 H 2.907704 3.660305 2.455145 3.899996 4.983314 16 17 18 19 16 H 0.000000 17 C 2.878234 0.000000 18 H 2.458234 1.102199 0.000000 19 H 3.946938 1.102358 1.766087 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8493355 0.8455181 0.6993984 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2650739726 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= 0.000569 -0.000109 -0.000098 Rot= 1.000000 0.000171 0.000076 -0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.736923624655E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=5.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.36D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.81D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.46D-08 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.46D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.89D-09 Max=6.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001277912 0.000168878 0.001311679 2 6 0.000560453 -0.000194806 -0.000075637 3 6 0.000044253 -0.000566040 -0.001049957 4 6 -0.000292773 -0.000694180 -0.001562059 5 6 0.000197225 -0.000495167 -0.000620176 6 6 0.001128730 0.000154095 0.001156129 7 1 0.000144483 0.000063377 0.000222085 8 1 0.000049055 -0.000015426 -0.000003440 9 1 0.000001089 -0.000056380 -0.000087070 10 1 0.000123956 0.000047387 0.000214268 11 8 -0.000084883 0.002607252 -0.000878891 12 8 -0.001900441 0.000257109 0.001660569 13 16 -0.001740347 -0.000244102 0.002158585 14 6 -0.000058359 -0.000291905 -0.001587469 15 1 -0.000041714 -0.000137780 -0.000234995 16 1 0.000155597 0.000083456 -0.000196538 17 6 0.000300468 -0.000559943 -0.000372234 18 1 0.000099247 -0.000072974 -0.000007150 19 1 0.000036048 -0.000052853 -0.000047699 ------------------------------------------------------------------- Cartesian Forces: Max 0.002607252 RMS 0.000802469 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 = 0.000000017 at pt 75 Maximum DWI gradient std dev = 0.009802110 at pt 72 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 = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 6.90029 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.657499 -1.125719 -0.131009 2 6 0 1.481188 -1.402220 0.568734 3 6 0 0.514353 -0.399641 0.726838 4 6 0 0.745495 0.885560 0.192771 5 6 0 1.944562 1.165153 -0.471308 6 6 0 2.894021 0.155476 -0.643279 7 1 0 3.392563 -1.914825 -0.285838 8 1 0 1.302367 -2.400760 0.962457 9 1 0 2.125779 2.158750 -0.878457 10 1 0 3.813404 0.361176 -1.188372 11 8 0 -1.669314 -1.190968 -1.144829 12 8 0 -1.581524 1.319287 -0.303127 13 16 0 -2.013912 -0.288463 -0.053475 14 6 0 -0.373014 1.879635 0.243973 15 1 0 -0.201701 2.772068 -0.389986 16 1 0 -0.604559 2.205578 1.276747 17 6 0 -0.822907 -0.678410 1.307659 18 1 0 -1.048476 -0.054544 2.188060 19 1 0 -0.949184 -1.726112 1.626596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396353 0.000000 3 C 2.419952 1.401760 0.000000 4 C 2.793892 2.432391 1.410813 0.000000 5 C 2.423257 2.808523 2.435083 1.398904 0.000000 6 C 1.399936 2.427239 2.801463 2.418298 1.396601 7 H 1.089486 2.155553 3.406668 3.883064 3.408426 8 H 2.158189 1.088153 2.163553 3.420880 3.896643 9 H 3.410152 3.897482 3.423307 2.161880 1.088965 10 H 2.159858 3.411190 3.889808 3.405084 2.157112 11 O 4.444480 3.592575 2.982908 3.454337 4.366352 12 O 4.896631 4.188908 2.899697 2.418482 3.533458 13 S 4.746482 3.720662 2.648278 3.008870 4.237582 14 C 4.284481 3.783399 2.493126 1.497288 2.528491 15 H 4.840954 4.601732 3.437988 2.189908 2.682393 16 H 4.870353 4.227036 2.888171 2.177177 3.261318 17 C 3.792503 2.525622 1.484362 2.479690 3.771250 18 H 4.501083 3.292058 2.167187 2.843116 4.185472 19 H 4.056823 2.670335 2.170492 3.427627 4.597214 6 7 8 9 10 6 C 0.000000 7 H 2.159272 0.000000 8 H 3.412637 2.482597 0.000000 9 H 2.158382 4.306966 4.985589 0.000000 10 H 1.088441 2.484322 4.308092 2.485034 0.000000 11 O 4.784192 5.185020 3.838638 5.068954 5.698354 12 O 4.636881 5.933070 4.874144 3.844451 5.550395 13 S 4.963140 5.650577 4.060988 4.879190 5.972239 14 C 3.799140 5.371983 4.652408 2.753493 4.677972 15 H 4.061306 5.907330 5.554229 2.455998 4.750883 16 H 4.486589 5.949485 4.995347 3.478771 5.384889 17 C 4.279846 4.673130 2.757253 4.639324 5.367149 18 H 4.858382 5.413284 3.540239 4.937418 5.933885 19 H 4.843856 4.748030 2.442481 5.551833 5.912957 11 12 13 14 15 11 O 0.000000 12 O 2.649066 0.000000 13 S 1.457504 1.683492 0.000000 14 C 3.610785 1.440072 2.735265 0.000000 15 H 4.292939 2.005500 3.572701 1.108010 0.000000 16 H 4.305143 2.058148 3.158482 1.107463 1.805880 17 C 2.644584 2.675990 1.850200 2.806676 3.895342 18 H 3.575619 2.894402 2.451788 2.824319 3.918301 19 H 2.913034 3.660347 2.454205 3.904489 4.985875 16 17 18 19 16 H 0.000000 17 C 2.892407 0.000000 18 H 2.477036 1.102359 0.000000 19 H 3.962240 1.102428 1.766137 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8570450 0.8425210 0.6973286 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2028683068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= 0.000578 -0.000101 -0.000110 Rot= 1.000000 0.000186 0.000076 -0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.741034127118E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.63D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.53D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=5.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.82D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.37D-08 Max=1.40D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.43D-08 Max=2.79D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.84D-09 Max=6.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001168403 0.000175601 0.001239534 2 6 0.000555716 -0.000129189 0.000023907 3 6 0.000071310 -0.000487040 -0.000928027 4 6 -0.000231774 -0.000612103 -0.001402894 5 6 0.000199232 -0.000455301 -0.000593298 6 6 0.000998891 0.000138050 0.001011258 7 1 0.000128532 0.000062501 0.000208343 8 1 0.000050326 -0.000007794 0.000011036 9 1 0.000002705 -0.000053556 -0.000083752 10 1 0.000106390 0.000041101 0.000185823 11 8 -0.000325607 0.002250443 -0.000844161 12 8 -0.001678964 0.000254516 0.001736625 13 16 -0.001520964 -0.000237168 0.001736237 14 6 -0.000024537 -0.000245946 -0.001429370 15 1 -0.000043949 -0.000136731 -0.000212309 16 1 0.000150641 0.000077793 -0.000194034 17 6 0.000276526 -0.000519936 -0.000402733 18 1 0.000083417 -0.000066370 -0.000013246 19 1 0.000033705 -0.000048873 -0.000048938 ------------------------------------------------------------------- Cartesian Forces: Max 0.002250443 RMS 0.000718802 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 = 0.000000023 at pt 74 Maximum DWI gradient std dev = 0.011636129 at pt 72 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 = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 7.16591 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.666937 -1.124175 -0.121019 2 6 0 1.485685 -1.403242 0.569412 3 6 0 0.514880 -0.403278 0.719576 4 6 0 0.743700 0.880703 0.181691 5 6 0 1.945939 1.161863 -0.476110 6 6 0 2.902079 0.156316 -0.635418 7 1 0 3.406889 -1.910473 -0.266424 8 1 0 1.307443 -2.401452 0.964238 9 1 0 2.125796 2.154325 -0.886698 10 1 0 3.825601 0.364788 -1.172387 11 8 0 -1.671844 -1.178094 -1.150302 12 8 0 -1.591893 1.320584 -0.292432 13 16 0 -2.018443 -0.289043 -0.048431 14 6 0 -0.372615 1.877644 0.232596 15 1 0 -0.203936 2.762718 -0.412566 16 1 0 -0.590519 2.215374 1.264800 17 6 0 -0.820691 -0.682701 1.304189 18 1 0 -1.041066 -0.060521 2.187318 19 1 0 -0.945867 -1.731020 1.621734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396398 0.000000 3 C 2.420257 1.401764 0.000000 4 C 2.794639 2.432544 1.410774 0.000000 5 C 2.423200 2.807973 2.434597 1.398976 0.000000 6 C 1.399841 2.426933 2.801406 2.418885 1.396677 7 H 1.089466 2.155674 3.406986 3.883818 3.408458 8 H 2.158111 1.088155 2.163496 3.420924 3.896086 9 H 3.409935 3.896958 3.422937 2.161888 1.088996 10 H 2.159836 3.411012 3.889773 3.405556 2.157141 11 O 4.459523 3.602512 2.979689 3.442049 4.360996 12 O 4.913640 4.199225 2.904195 2.423486 3.546151 13 S 4.759779 3.728550 2.649643 3.008437 4.243155 14 C 4.286587 3.785622 2.495476 1.497545 2.527904 15 H 4.840955 4.601557 3.438309 2.189323 2.681182 16 H 4.866631 4.229488 2.894220 2.175916 3.251811 17 C 3.793372 2.525559 1.484453 2.480232 3.771754 18 H 4.495449 3.287094 2.166267 2.844966 4.184528 19 H 4.056821 2.669694 2.170385 3.427748 4.596984 6 7 8 9 10 6 C 0.000000 7 H 2.159306 0.000000 8 H 3.412321 2.482592 0.000000 9 H 2.158193 4.306799 4.985054 0.000000 10 H 1.088435 2.484533 4.307943 2.484632 0.000000 11 O 4.792340 5.206836 3.852795 5.059305 5.709893 12 O 4.654992 5.952162 4.882511 3.856098 5.571096 13 S 4.975383 5.666638 4.068081 4.883386 5.986955 14 C 3.800005 5.374337 4.654949 2.751623 4.678432 15 H 4.060828 5.907464 5.554143 2.454097 4.750217 16 H 4.477587 5.945294 5.000767 3.465694 5.372771 17 C 4.280776 4.674044 2.756561 4.640096 5.368305 18 H 4.854199 5.406244 3.534314 4.938029 5.928993 19 H 4.843909 4.748034 2.441144 5.551869 5.913242 11 12 13 14 15 11 O 0.000000 12 O 2.643052 0.000000 13 S 1.457622 1.682968 0.000000 14 C 3.596934 1.439656 2.735372 0.000000 15 H 4.269544 2.005146 3.569073 1.108171 0.000000 16 H 4.303208 2.056300 3.167909 1.107695 1.806264 17 C 2.644693 2.675276 1.849096 2.811485 3.898532 18 H 3.575829 2.891370 2.450727 2.832711 3.928214 19 H 2.918382 3.659736 2.453399 3.909064 4.988238 16 17 18 19 16 H 0.000000 17 C 2.907467 0.000000 18 H 2.496744 1.102537 0.000000 19 H 3.978404 1.102487 1.766215 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8644650 0.8394216 0.6951812 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1294799231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= 0.000581 -0.000099 -0.000124 Rot= 1.000000 0.000198 0.000075 -0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.744758908115E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=5.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.99D-04 Max=7.39D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=5.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=7.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.80D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.29D-08 Max=1.39D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.40D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.80D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001066695 0.000182801 0.001164257 2 6 0.000545669 -0.000075691 0.000104019 3 6 0.000090453 -0.000424784 -0.000817794 4 6 -0.000185211 -0.000543640 -0.001252800 5 6 0.000191754 -0.000418196 -0.000562299 6 6 0.000877908 0.000125907 0.000878254 7 1 0.000114111 0.000062048 0.000194438 8 1 0.000051034 -0.000001440 0.000022476 9 1 0.000003085 -0.000050684 -0.000079718 10 1 0.000090920 0.000036061 0.000159556 11 8 -0.000495529 0.001946549 -0.000794666 12 8 -0.001460455 0.000248757 0.001746790 13 16 -0.001337302 -0.000207857 0.001398186 14 6 -0.000002590 -0.000209224 -0.001287747 15 1 -0.000045431 -0.000135266 -0.000190079 16 1 0.000143004 0.000071044 -0.000191535 17 6 0.000250855 -0.000495900 -0.000422789 18 1 0.000070023 -0.000063667 -0.000016735 19 1 0.000031009 -0.000046820 -0.000051816 ------------------------------------------------------------------- Cartesian Forces: Max 0.001946549 RMS 0.000646277 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 = 0.000000028 at pt 73 Maximum DWI gradient std dev = 0.013644755 at pt 72 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 = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 7.43155 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.676424 -1.122416 -0.110705 2 6 0 1.490553 -1.403938 0.570796 3 6 0 0.515581 -0.406765 0.712545 4 6 0 0.742122 0.875931 0.170801 5 6 0 1.947349 1.158558 -0.481103 6 6 0 2.909903 0.157160 -0.627921 7 1 0 3.421225 -1.905819 -0.246516 8 1 0 1.313131 -2.401640 0.967282 9 1 0 2.125788 2.149799 -0.895323 10 1 0 3.837188 0.368241 -1.157321 11 8 0 -1.675609 -1.165802 -1.155937 12 8 0 -1.601912 1.321936 -0.280785 13 16 0 -2.022846 -0.289577 -0.043922 14 6 0 -0.371962 1.875734 0.221297 15 1 0 -0.206318 2.753018 -0.435447 16 1 0 -0.575900 2.225654 1.252541 17 6 0 -0.818493 -0.687247 1.300243 18 1 0 -1.034196 -0.067002 2.186119 19 1 0 -0.942506 -1.736286 1.616053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396420 0.000000 3 C 2.420566 1.401791 0.000000 4 C 2.795382 2.432684 1.410715 0.000000 5 C 2.423136 2.807408 2.434131 1.399082 0.000000 6 C 1.399763 2.426623 2.801363 2.419476 1.396733 7 H 1.089446 2.155777 3.407305 3.884569 3.408481 8 H 2.158017 1.088158 2.163447 3.420951 3.895518 9 H 3.409723 3.896418 3.422576 2.161918 1.089026 10 H 2.159823 3.410821 3.889744 3.406037 2.157165 11 O 4.476001 3.614264 2.978032 3.431375 4.357049 12 O 4.930308 4.209385 2.908416 2.428445 3.558662 13 S 4.772968 3.736798 2.651337 3.008250 4.248609 14 C 4.288564 3.787791 2.497771 1.497778 2.527234 15 H 4.840934 4.601324 3.438496 2.188728 2.680050 16 H 4.862677 4.231897 2.900441 2.174649 3.242068 17 C 3.794020 2.525358 1.484524 2.480863 3.772277 18 H 4.489766 3.281924 2.165333 2.847093 4.183979 19 H 4.056499 2.668856 2.170246 3.427886 4.596678 6 7 8 9 10 6 C 0.000000 7 H 2.159352 0.000000 8 H 3.412009 2.482580 0.000000 9 H 2.157997 4.306639 4.984506 0.000000 10 H 1.088429 2.484741 4.307788 2.484247 0.000000 11 O 4.801661 5.229951 3.868840 5.050916 5.722257 12 O 4.672652 5.970886 4.890825 3.867657 5.591213 13 S 4.987248 5.682534 4.075794 4.887393 6.001032 14 C 3.800698 5.376547 4.657463 2.749674 4.678682 15 H 4.060339 5.907582 5.553996 2.452362 4.749548 16 H 4.468292 5.940813 5.006163 3.452274 5.360296 17 C 4.281562 4.674675 2.755690 4.640919 5.369268 18 H 4.850256 5.399050 3.527895 4.939129 5.924391 19 H 4.843718 4.747636 2.439569 5.551855 5.913215 11 12 13 14 15 11 O 0.000000 12 O 2.638211 0.000000 13 S 1.457711 1.682338 0.000000 14 C 3.584301 1.439291 2.735751 0.000000 15 H 4.246772 2.004895 3.565172 1.108322 0.000000 16 H 4.302569 2.054385 3.178185 1.107926 1.806657 17 C 2.645087 2.673987 1.848077 2.816449 3.901641 18 H 3.576047 2.887397 2.449501 2.841356 3.938338 19 H 2.923495 3.658624 2.452677 3.913765 4.990439 16 17 18 19 16 H 0.000000 17 C 2.923375 0.000000 18 H 2.517514 1.102727 0.000000 19 H 3.995436 1.102542 1.766321 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8716063 0.8362529 0.6929828 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0469876218 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= 0.000580 -0.000102 -0.000139 Rot= 1.000000 0.000207 0.000074 -0.000034 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748138385036E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.54D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.47D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.96D-04 Max=7.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=5.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.76D-06 Max=7.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.85D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.22D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.38D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.76D-09 Max=6.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000971661 0.000189290 0.001086344 2 6 0.000530070 -0.000033348 0.000165140 3 6 0.000103495 -0.000375677 -0.000717780 4 6 -0.000149882 -0.000486255 -0.001112528 5 6 0.000177989 -0.000383805 -0.000528318 6 6 0.000767009 0.000116885 0.000758704 7 1 0.000100961 0.000061745 0.000180380 8 1 0.000051023 0.000003720 0.000030909 9 1 0.000002599 -0.000047861 -0.000075198 10 1 0.000077401 0.000032046 0.000135954 11 8 -0.000608550 0.001692147 -0.000737516 12 8 -0.001251358 0.000238631 0.001704264 13 16 -0.001181277 -0.000168674 0.001131935 14 6 0.000009606 -0.000180926 -0.001160403 15 1 -0.000046262 -0.000133221 -0.000168583 16 1 0.000133333 0.000063480 -0.000188513 17 6 0.000225230 -0.000479629 -0.000431480 18 1 0.000058828 -0.000062986 -0.000018421 19 1 0.000028125 -0.000045563 -0.000054890 ------------------------------------------------------------------- Cartesian Forces: Max 0.001704264 RMS 0.000582314 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 = 0.000000033 at pt 73 Maximum DWI gradient std dev = 0.015791705 at pt 72 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 7.69722 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.685936 -1.120428 -0.100127 2 6 0 1.495766 -1.404335 0.572838 3 6 0 0.516435 -0.410151 0.705764 4 6 0 0.740723 0.871215 0.160149 5 6 0 1.948739 1.155241 -0.486250 6 6 0 2.917464 0.158029 -0.620805 7 1 0 3.435547 -1.900835 -0.226219 8 1 0 1.319409 -2.401369 0.971489 9 1 0 2.125677 2.145186 -0.904276 10 1 0 3.848143 0.371582 -1.143203 11 8 0 -1.680451 -1.153995 -1.161678 12 8 0 -1.611481 1.323314 -0.268439 13 16 0 -2.027143 -0.290025 -0.039860 14 6 0 -0.371107 1.873868 0.210073 15 1 0 -0.208832 2.742972 -0.458522 16 1 0 -0.560909 2.236302 1.239937 17 6 0 -0.816329 -0.692105 1.295867 18 1 0 -1.027823 -0.074156 2.184604 19 1 0 -0.939139 -1.742005 1.609474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396421 0.000000 3 C 2.420885 1.401842 0.000000 4 C 2.796111 2.432803 1.410637 0.000000 5 C 2.423060 2.806828 2.433689 1.399216 0.000000 6 C 1.399701 2.426313 2.801348 2.420067 1.396769 7 H 1.089427 2.155866 3.407631 3.885308 3.408492 8 H 2.157908 1.088164 2.163407 3.420958 3.894937 9 H 3.409513 3.895864 3.422226 2.161967 1.089056 10 H 2.159821 3.410624 3.889738 3.406526 2.157184 11 O 4.493702 3.627612 2.977743 3.422103 4.354285 12 O 4.946514 4.219337 2.912387 2.433299 3.570834 13 S 4.786055 3.745394 2.653333 3.008249 4.253904 14 C 4.290401 3.789912 2.500036 1.497989 2.526456 15 H 4.840867 4.601035 3.438570 2.188124 2.678950 16 H 4.858539 4.234285 2.906841 2.173396 3.232142 17 C 3.794485 2.525040 1.484581 2.481579 3.772827 18 H 4.484048 3.276533 2.164392 2.849543 4.183873 19 H 4.055892 2.667845 2.170075 3.428031 4.596295 6 7 8 9 10 6 C 0.000000 7 H 2.159405 0.000000 8 H 3.411701 2.482555 0.000000 9 H 2.157793 4.306484 4.983947 0.000000 10 H 1.088424 2.484949 4.307630 2.483877 0.000000 11 O 4.811941 5.254169 3.886580 5.043556 5.735249 12 O 4.689712 5.989108 4.899062 3.878932 5.610570 13 S 4.998739 5.698283 4.084118 4.891153 6.014489 14 C 3.801206 5.378601 4.659963 2.747603 4.678706 15 H 4.059803 5.907657 5.553801 2.450710 4.748824 16 H 4.458773 5.936091 5.011552 3.438560 5.347548 17 C 4.282239 4.675064 2.754666 4.641793 5.370083 18 H 4.846599 5.391706 3.520947 4.940771 5.920137 19 H 4.843311 4.746881 2.437791 5.551782 5.912914 11 12 13 14 15 11 O 0.000000 12 O 2.634330 0.000000 13 S 1.457777 1.681632 0.000000 14 C 3.572679 1.438962 2.736303 0.000000 15 H 4.224505 2.004741 3.560984 1.108465 0.000000 16 H 4.302934 2.052425 3.189052 1.108152 1.807051 17 C 2.645671 2.672309 1.847135 2.821593 3.904701 18 H 3.576252 2.882880 2.448159 2.850411 3.948806 19 H 2.928239 3.657155 2.452000 3.918612 4.992492 16 17 18 19 16 H 0.000000 17 C 2.940057 0.000000 18 H 2.539413 1.102925 0.000000 19 H 4.013296 1.102598 1.766454 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8784937 0.8330414 0.6907563 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9573807551 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= 0.000576 -0.000109 -0.000155 Rot= 1.000000 0.000212 0.000073 -0.000036 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.751203980334E-01 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.49D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=5.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.92D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.92D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.74D-06 Max=7.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.16D-08 Max=1.36D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.36D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.72D-09 Max=6.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000882173 0.000194066 0.001006527 2 6 0.000508868 -0.000000678 0.000208707 3 6 0.000111713 -0.000336255 -0.000627211 4 6 -0.000122931 -0.000437236 -0.000982683 5 6 0.000160973 -0.000351759 -0.000491998 6 6 0.000666597 0.000109959 0.000652999 7 1 0.000088834 0.000061351 0.000166241 8 1 0.000050205 0.000007815 0.000036580 9 1 0.000001658 -0.000045112 -0.000070297 10 1 0.000065635 0.000028799 0.000115193 11 8 -0.000676748 0.001480659 -0.000677079 12 8 -0.001056445 0.000224452 0.001622859 13 16 -0.001046181 -0.000128408 0.000924308 14 6 0.000014372 -0.000159358 -0.001045457 15 1 -0.000046557 -0.000130554 -0.000148056 16 1 0.000122322 0.000055434 -0.000184758 17 6 0.000200743 -0.000465719 -0.000429557 18 1 0.000049540 -0.000063107 -0.000018961 19 1 0.000025231 -0.000044348 -0.000057359 ------------------------------------------------------------------- Cartesian Forces: Max 0.001622859 RMS 0.000524924 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 = 0.000000037 at pt 73 Maximum DWI gradient std dev = 0.018066811 at pt 72 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 7.96291 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.695451 -1.118205 -0.089338 2 6 0 1.501288 -1.404463 0.575477 3 6 0 0.517425 -0.413475 0.699243 4 6 0 0.739469 0.866527 0.149768 5 6 0 1.950072 1.151914 -0.491514 6 6 0 2.924754 0.158944 -0.614064 7 1 0 3.449834 -1.895504 -0.205630 8 1 0 1.326232 -2.400687 0.976738 9 1 0 2.125409 2.140496 -0.913502 10 1 0 3.858474 0.374855 -1.130014 11 8 0 -1.686224 -1.142566 -1.167487 12 8 0 -1.620535 1.324689 -0.255615 13 16 0 -2.031350 -0.290369 -0.036156 14 6 0 -0.370101 1.872008 0.198909 15 1 0 -0.211474 2.732580 -0.481717 16 1 0 -0.545718 2.247216 1.226951 17 6 0 -0.814208 -0.697307 1.291116 18 1 0 -1.021894 -0.082081 2.182885 19 1 0 -0.935793 -1.748226 1.601980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396405 0.000000 3 C 2.421219 1.401914 0.000000 4 C 2.796819 2.432898 1.410543 0.000000 5 C 2.422968 2.806232 2.433274 1.399374 0.000000 6 C 1.399652 2.426006 2.801369 2.420657 1.396786 7 H 1.089409 2.155941 3.407966 3.886026 3.408485 8 H 2.157785 1.088171 2.163374 3.420944 3.894344 9 H 3.409300 3.895294 3.421889 2.162029 1.089087 10 H 2.159828 3.410425 3.889763 3.407019 2.157198 11 O 4.512435 3.642354 2.978644 3.414030 4.352496 12 O 4.962168 4.229038 2.916134 2.438005 3.582560 13 S 4.799040 3.754308 2.655602 3.008391 4.259020 14 C 4.292093 3.791986 2.502292 1.498183 2.525554 15 H 4.840735 4.600689 3.438549 2.187514 2.677850 16 H 4.854260 4.236674 2.913421 2.172171 3.222076 17 C 3.794801 2.524625 1.484628 2.482370 3.773411 18 H 4.478303 3.270918 2.163451 2.852336 4.184224 19 H 4.055048 2.666692 2.169870 3.428171 4.595840 6 7 8 9 10 6 C 0.000000 7 H 2.159463 0.000000 8 H 3.411397 2.482517 0.000000 9 H 2.157583 4.306330 4.983376 0.000000 10 H 1.088419 2.485156 4.307468 2.483522 0.000000 11 O 4.822999 5.279316 3.905824 5.037018 5.748708 12 O 4.706070 6.006728 4.907195 3.889788 5.629058 13 S 5.009873 5.713892 4.093013 4.894639 6.027361 14 C 3.801523 5.380492 4.662455 2.745381 4.678499 15 H 4.059192 5.907669 5.553563 2.449087 4.748014 16 H 4.449088 5.931176 5.016952 3.424594 5.334597 17 C 4.282839 4.675252 2.753511 4.642716 5.370787 18 H 4.843247 5.384223 3.513463 4.942972 5.916256 19 H 4.842723 4.745826 2.435855 5.551645 5.912382 11 12 13 14 15 11 O 0.000000 12 O 2.631193 0.000000 13 S 1.457828 1.680876 0.000000 14 C 3.561864 1.438657 2.736947 0.000000 15 H 4.202609 2.004677 3.556500 1.108602 0.000000 16 H 4.304034 2.050436 3.200294 1.108374 1.807441 17 C 2.646393 2.670394 1.846262 2.826928 3.907729 18 H 3.576445 2.878134 2.446739 2.859975 3.959697 19 H 2.932562 3.655453 2.451343 3.923609 4.994402 16 17 18 19 16 H 0.000000 17 C 2.957434 0.000000 18 H 2.562455 1.103127 0.000000 19 H 4.031918 1.102657 1.766608 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8851576 0.8298084 0.6885208 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8624344179 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= 0.000569 -0.000117 -0.000170 Rot= 1.000000 0.000216 0.000072 -0.000038 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.753980650841E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.43D-03 Max=5.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.89D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.88D-05 Max=5.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.18D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.72D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.78D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.10D-08 Max=1.34D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.33D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.68D-09 Max=6.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000797213 0.000196248 0.000925685 2 6 0.000482498 0.000023854 0.000236593 3 6 0.000115964 -0.000303411 -0.000545628 4 6 -0.000102127 -0.000394276 -0.000863455 5 6 0.000143331 -0.000321672 -0.000453831 6 6 0.000576512 0.000104358 0.000560705 7 1 0.000077538 0.000060676 0.000152115 8 1 0.000048565 0.000010983 0.000039839 9 1 0.000000615 -0.000042421 -0.000065060 10 1 0.000055426 0.000026091 0.000097235 11 8 -0.000710029 0.001304148 -0.000615719 12 8 -0.000878808 0.000207341 0.001515587 13 16 -0.000926950 -0.000092339 0.000762669 14 6 0.000013825 -0.000142613 -0.000941399 15 1 -0.000046449 -0.000127355 -0.000128656 16 1 0.000110608 0.000047220 -0.000180317 17 6 0.000177955 -0.000450836 -0.000418659 18 1 0.000041851 -0.000063270 -0.000018857 19 1 0.000022461 -0.000042726 -0.000058847 ------------------------------------------------------------------- Cartesian Forces: Max 0.001515587 RMS 0.000472679 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 = 0.000000040 at pt 73 Maximum DWI gradient std dev = 0.020499172 at pt 72 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 8.22861 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.704944 -1.115751 -0.078389 2 6 0 1.507077 -1.404350 0.578644 3 6 0 0.518532 -0.416766 0.692983 4 6 0 0.738334 0.861850 0.139674 5 6 0 1.951329 1.148580 -0.496859 6 6 0 2.931774 0.159916 -0.607673 7 1 0 3.464055 -1.889825 -0.184843 8 1 0 1.333538 -2.399640 0.982894 9 1 0 2.124961 2.135741 -0.922941 10 1 0 3.868214 0.378095 -1.117697 11 8 0 -1.692798 -1.131411 -1.173338 12 8 0 -1.629040 1.326034 -0.242489 13 16 0 -2.035480 -0.290606 -0.032728 14 6 0 -0.368986 1.870124 0.187780 15 1 0 -0.214244 2.721832 -0.504995 16 1 0 -0.530461 2.258325 1.213547 17 6 0 -0.812134 -0.702860 1.286042 18 1 0 -1.016356 -0.090820 2.181049 19 1 0 -0.932482 -1.754964 1.593593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396377 0.000000 3 C 2.421569 1.402005 0.000000 4 C 2.797501 2.432966 1.410434 0.000000 5 C 2.422859 2.805623 2.432888 1.399552 0.000000 6 C 1.399614 2.425703 2.801429 2.421243 1.396785 7 H 1.089391 2.156006 3.408312 3.886719 3.408460 8 H 2.157649 1.088180 2.163348 3.420908 3.893739 9 H 3.409083 3.894712 3.421566 2.162101 1.089119 10 H 2.159845 3.410227 3.889825 3.407514 2.157205 11 O 4.532029 3.658297 2.980579 3.406977 4.351511 12 O 4.977214 4.238454 2.919679 2.442534 3.593778 13 S 4.811920 3.763498 2.658110 3.008641 4.263957 14 C 4.293639 3.794017 2.504552 1.498361 2.524523 15 H 4.840526 4.600282 3.438445 2.186900 2.676732 16 H 4.849879 4.239086 2.920185 2.170987 3.211900 17 C 3.794995 2.524131 1.484668 2.483230 3.774029 18 H 4.472540 3.265085 2.162512 2.855473 4.185028 19 H 4.054009 2.665427 2.169634 3.428297 4.595316 6 7 8 9 10 6 C 0.000000 7 H 2.159524 0.000000 8 H 3.411098 2.482463 0.000000 9 H 2.157365 4.306175 4.982794 0.000000 10 H 1.088415 2.485361 4.307305 2.483180 0.000000 11 O 4.834684 5.305228 3.926378 5.031130 5.762513 12 O 4.721675 6.023677 4.915189 3.900150 5.646626 13 S 5.020672 5.729357 4.102414 4.897848 6.039696 14 C 3.801654 5.382217 4.664942 2.742996 4.678064 15 H 4.058495 5.907602 5.553280 2.447460 4.747101 16 H 4.439283 5.926111 5.022383 3.410406 5.321494 17 C 4.283385 4.675273 2.752248 4.643683 5.371413 18 H 4.840203 5.376611 3.505457 4.945725 5.912751 19 H 4.841984 4.744530 2.433806 5.551440 5.911659 11 12 13 14 15 11 O 0.000000 12 O 2.628608 0.000000 13 S 1.457867 1.680094 0.000000 14 C 3.551666 1.438368 2.737623 0.000000 15 H 4.180943 2.004697 3.551721 1.108733 0.000000 16 H 4.305642 2.048434 3.211749 1.108590 1.807821 17 C 2.647220 2.668362 1.845450 2.832456 3.910729 18 H 3.576634 2.873394 2.445268 2.870106 3.971048 19 H 2.936461 3.653619 2.450687 3.928752 4.996162 16 17 18 19 16 H 0.000000 17 C 2.975435 0.000000 18 H 2.586626 1.103330 0.000000 19 H 4.051239 1.102721 1.766780 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8916299 0.8265709 0.6862904 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7636600171 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= 0.000560 -0.000127 -0.000186 Rot= 1.000000 0.000219 0.000070 -0.000041 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.756488961850E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.44D-03 Max=5.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.85D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.84D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.88D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.04D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.31D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.64D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000716298 0.000195502 0.000844518 2 6 0.000451314 0.000041755 0.000250959 3 6 0.000117005 -0.000275066 -0.000472596 4 6 -0.000085583 -0.000355375 -0.000754887 5 6 0.000126605 -0.000293081 -0.000414156 6 6 0.000496389 0.000099176 0.000480976 7 1 0.000066948 0.000059578 0.000138106 8 1 0.000046147 0.000013346 0.000041058 9 1 -0.000000279 -0.000039753 -0.000059537 10 1 0.000046592 0.000023743 0.000081913 11 8 -0.000716213 0.001154714 -0.000554621 12 8 -0.000719947 0.000188722 0.001393693 13 16 -0.000819987 -0.000062948 0.000635902 14 6 0.000009664 -0.000128941 -0.000847063 15 1 -0.000046075 -0.000123811 -0.000110452 16 1 0.000098721 0.000039093 -0.000175419 17 6 0.000157036 -0.000433140 -0.000400696 18 1 0.000035475 -0.000063033 -0.000018456 19 1 0.000019890 -0.000040480 -0.000059240 ------------------------------------------------------------------- Cartesian Forces: Max 0.001393693 RMS 0.000424608 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 = 0.000000043 at pt 73 Maximum DWI gradient std dev = 0.023156248 at pt 72 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 8.49432 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.714392 -1.113075 -0.067329 2 6 0 1.513087 -1.404023 0.582266 3 6 0 0.519739 -0.420040 0.686976 4 6 0 0.737298 0.857175 0.129869 5 6 0 1.952509 1.145247 -0.502244 6 6 0 2.938539 0.160954 -0.601597 7 1 0 3.478176 -1.883810 -0.163944 8 1 0 1.341251 -2.398273 0.989817 9 1 0 2.124339 2.130936 -0.932524 10 1 0 3.877411 0.381328 -1.106170 11 8 0 -1.700055 -1.120444 -1.179209 12 8 0 -1.636989 1.327326 -0.229189 13 16 0 -2.039542 -0.290741 -0.029508 14 6 0 -0.367798 1.868194 0.176651 15 1 0 -0.217150 2.710712 -0.528360 16 1 0 -0.515234 2.269592 1.199677 17 6 0 -0.810106 -0.708758 1.280692 18 1 0 -1.011161 -0.100375 2.179154 19 1 0 -0.929212 -1.762203 1.584360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396337 0.000000 3 C 2.421936 1.402115 0.000000 4 C 2.798155 2.433008 1.410311 0.000000 5 C 2.422733 2.805001 2.432529 1.399746 0.000000 6 C 1.399584 2.425407 2.801529 2.421823 1.396767 7 H 1.089373 2.156061 3.408670 3.887382 3.408415 8 H 2.157500 1.088190 2.163330 3.420849 3.893124 9 H 3.408861 3.894118 3.421257 2.162182 1.089151 10 H 2.159872 3.410033 3.889925 3.408010 2.157208 11 O 4.552326 3.675254 2.983404 3.400787 4.351191 12 O 4.991620 4.247553 2.923034 2.446876 3.604470 13 S 4.824681 3.772908 2.660825 3.008978 4.268724 14 C 4.295042 3.796005 2.506824 1.498527 2.523366 15 H 4.840230 4.599810 3.438263 2.186283 2.675590 16 H 4.845433 4.241548 2.927141 2.169849 3.201631 17 C 3.795091 2.523572 1.484704 2.484150 3.774684 18 H 4.466764 3.259045 2.161582 2.858947 4.186264 19 H 4.052813 2.664078 2.169369 3.428403 4.594725 6 7 8 9 10 6 C 0.000000 7 H 2.159586 0.000000 8 H 3.410802 2.482394 0.000000 9 H 2.157142 4.306017 4.982204 0.000000 10 H 1.088411 2.485565 4.307139 2.482849 0.000000 11 O 4.846873 5.331751 3.948046 5.025765 5.776572 12 O 4.736515 6.039914 4.923005 3.909995 5.663269 13 S 5.031163 5.744662 4.112235 4.900802 6.051545 14 C 3.801605 5.383777 4.667422 2.740447 4.677413 15 H 4.057709 5.907441 5.552945 2.445825 4.746084 16 H 4.429389 5.920940 5.027876 3.396005 5.308276 17 C 4.283894 4.675155 2.750891 4.644691 5.371984 18 H 4.837457 5.368881 3.496955 4.949005 5.909612 19 H 4.841120 4.743040 2.431681 5.551164 5.910779 11 12 13 14 15 11 O 0.000000 12 O 2.626422 0.000000 13 S 1.457899 1.679304 0.000000 14 C 3.541923 1.438085 2.738289 0.000000 15 H 4.159371 2.004795 3.546644 1.108860 0.000000 16 H 4.307580 2.046426 3.223308 1.108801 1.808190 17 C 2.648133 2.666293 1.844689 2.838173 3.913699 18 H 3.576830 2.868816 2.443766 2.880833 3.982875 19 H 2.939960 3.651726 2.450021 3.934033 4.997758 16 17 18 19 16 H 0.000000 17 C 2.994008 0.000000 18 H 2.611908 1.103533 0.000000 19 H 4.071208 1.102790 1.766966 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8979399 0.8233431 0.6840754 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6623129473 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= 0.000549 -0.000137 -0.000202 Rot= 1.000000 0.000220 0.000069 -0.000043 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758746576000E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.82D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.00D-08 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.29D-08 Max=2.78D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000638972 0.000191497 0.000763924 2 6 0.000416263 0.000054180 0.000253819 3 6 0.000115284 -0.000249462 -0.000407696 4 6 -0.000072177 -0.000319313 -0.000656581 5 6 0.000111972 -0.000265732 -0.000373472 6 6 0.000425508 0.000094153 0.000412627 7 1 0.000056995 0.000057973 0.000124323 8 1 0.000043039 0.000015001 0.000040599 9 1 -0.000000874 -0.000037071 -0.000053782 10 1 0.000038968 0.000021633 0.000068988 11 8 -0.000701383 0.001025503 -0.000494371 12 8 -0.000580015 0.000169917 0.001266150 13 16 -0.000722832 -0.000040827 0.000534890 14 6 0.000003146 -0.000116934 -0.000761551 15 1 -0.000045573 -0.000120178 -0.000093416 16 1 0.000087054 0.000031215 -0.000170400 17 6 0.000137944 -0.000411840 -0.000377493 18 1 0.000030162 -0.000062167 -0.000017989 19 1 0.000017548 -0.000037549 -0.000058569 ------------------------------------------------------------------- Cartesian Forces: Max 0.001266150 RMS 0.000380059 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 = 0.000000046 at pt 72 Maximum DWI gradient std dev = 0.026159781 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 8.76004 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.723766 -1.110195 -0.056204 2 6 0 1.519264 -1.403507 0.586266 3 6 0 0.521031 -0.423306 0.681205 4 6 0 0.736347 0.852499 0.120349 5 6 0 1.953620 1.141923 -0.507626 6 6 0 2.945069 0.162065 -0.595792 7 1 0 3.492153 -1.877488 -0.143020 8 1 0 1.349283 -2.396626 0.997365 9 1 0 2.123570 2.126100 -0.942176 10 1 0 3.886122 0.384575 -1.095331 11 8 0 -1.707889 -1.109600 -1.185077 12 8 0 -1.644393 1.328549 -0.215799 13 16 0 -2.043539 -0.290788 -0.026442 14 6 0 -0.366566 1.866205 0.165477 15 1 0 -0.220209 2.699188 -0.551857 16 1 0 -0.500097 2.281018 1.185280 17 6 0 -0.808122 -0.714981 1.275109 18 1 0 -1.006263 -0.110719 2.177239 19 1 0 -0.925983 -1.769913 1.574345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396289 0.000000 3 C 2.422319 1.402240 0.000000 4 C 2.798780 2.433023 1.410177 0.000000 5 C 2.422589 2.804367 2.432195 1.399954 0.000000 6 C 1.399562 2.425117 2.801667 2.422397 1.396734 7 H 1.089355 2.156109 3.409041 3.888015 3.408352 8 H 2.157340 1.088201 2.163319 3.420769 3.892499 9 H 3.408633 3.893513 3.420960 2.162268 1.089183 10 H 2.159906 3.409842 3.890063 3.408505 2.157205 11 O 4.573175 3.693042 2.986987 3.395329 4.351430 12 O 5.005373 4.256309 2.926205 2.451029 3.614650 13 S 4.837304 3.782476 2.663709 3.009389 4.273345 14 C 4.296306 3.797951 2.509116 1.498684 2.522086 15 H 4.839841 4.599260 3.438001 2.185663 2.674428 16 H 4.840961 4.244098 2.934308 2.168765 3.191269 17 C 3.795105 2.522955 1.484737 2.485126 3.775376 18 H 4.460980 3.252813 2.160661 2.862740 4.187902 19 H 4.051492 2.662665 2.169078 3.428482 4.594073 6 7 8 9 10 6 C 0.000000 7 H 2.159648 0.000000 8 H 3.410510 2.482312 0.000000 9 H 2.156913 4.305854 4.981605 0.000000 10 H 1.088407 2.485767 4.306972 2.482529 0.000000 11 O 4.859466 5.358729 3.970616 5.020840 5.790818 12 O 4.750605 6.055417 4.930598 3.919344 5.679019 13 S 5.041373 5.759783 4.122376 4.903541 6.062962 14 C 3.801388 5.385176 4.669893 2.737740 4.676560 15 H 4.056835 5.907177 5.552541 2.444193 4.744971 16 H 4.419429 5.915709 5.033476 3.381375 5.294959 17 C 4.284381 4.674921 2.749449 4.645741 5.372517 18 H 4.834991 5.361047 3.487991 4.952773 5.906815 19 H 4.840152 4.741396 2.429508 5.550816 5.909766 11 12 13 14 15 11 O 0.000000 12 O 2.624519 0.000000 13 S 1.457926 1.678518 0.000000 14 C 3.532500 1.437807 2.738921 0.000000 15 H 4.137756 2.004966 3.541264 1.108986 0.000000 16 H 4.309715 2.044416 3.234915 1.109009 1.808548 17 C 2.649116 2.664239 1.843971 2.844077 3.916631 18 H 3.577039 2.864495 2.442249 2.892166 3.995175 19 H 2.943093 3.649821 2.449339 3.939443 4.999171 16 17 18 19 16 H 0.000000 17 C 3.013132 0.000000 18 H 2.638294 1.103736 0.000000 19 H 4.091796 1.102866 1.767160 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9041137 0.8201378 0.6818827 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5594372290 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= 0.000538 -0.000148 -0.000219 Rot= 1.000000 0.000222 0.000068 -0.000046 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760769255095E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.48D-03 Max=6.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.79D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.75D-05 Max=5.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.64D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.95D-08 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.27D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=6.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000565151 0.000184310 0.000684665 2 6 0.000378213 0.000062118 0.000247211 3 6 0.000111249 -0.000225635 -0.000350396 4 6 -0.000061074 -0.000285200 -0.000568043 5 6 0.000099781 -0.000239420 -0.000332276 6 6 0.000363096 0.000089029 0.000354397 7 1 0.000047659 0.000055825 0.000110877 8 1 0.000039365 0.000016025 0.000038801 9 1 -0.000001114 -0.000034340 -0.000047877 10 1 0.000032399 0.000019690 0.000058191 11 8 -0.000670312 0.000911177 -0.000435384 12 8 -0.000458108 0.000152014 0.001139546 13 16 -0.000633849 -0.000025470 0.000452646 14 6 -0.000004909 -0.000105581 -0.000684143 15 1 -0.000045078 -0.000116751 -0.000077430 16 1 0.000075863 0.000023646 -0.000165653 17 6 0.000120528 -0.000386870 -0.000350616 18 1 0.000025708 -0.000060586 -0.000017580 19 1 0.000015433 -0.000033980 -0.000056937 ------------------------------------------------------------------- Cartesian Forces: Max 0.001139546 RMS 0.000338606 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 = 0.000000048 at pt 72 Maximum DWI gradient std dev = 0.029689460 at pt 71 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 9.02576 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.733037 -1.107132 -0.045060 2 6 0 1.525554 -1.402827 0.590561 3 6 0 0.522388 -0.426564 0.675650 4 6 0 0.735472 0.847826 0.111101 5 6 0 1.954684 1.138619 -0.512959 6 6 0 2.951387 0.163249 -0.590207 7 1 0 3.505940 -1.870895 -0.122156 8 1 0 1.357538 -2.394742 1.005390 9 1 0 2.122701 2.121255 -0.951808 10 1 0 3.894409 0.387850 -1.085068 11 8 0 -1.716196 -1.098833 -1.190918 12 8 0 -1.651279 1.329690 -0.202357 13 16 0 -2.047475 -0.290762 -0.023488 14 6 0 -0.365314 1.864151 0.154201 15 1 0 -0.223445 2.687215 -0.575569 16 1 0 -0.485079 2.292642 1.170274 17 6 0 -0.806183 -0.721500 1.269327 18 1 0 -1.001627 -0.121802 2.175329 19 1 0 -0.922790 -1.778047 1.563616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396233 0.000000 3 C 2.422719 1.402380 0.000000 4 C 2.799378 2.433013 1.410032 0.000000 5 C 2.422429 2.803722 2.431884 1.400175 0.000000 6 C 1.399547 2.424832 2.801840 2.422965 1.396686 7 H 1.089337 2.156150 3.409423 3.888618 3.408269 8 H 2.157170 1.088213 2.163315 3.420668 3.891865 9 H 3.408400 3.892896 3.420673 2.162360 1.089216 10 H 2.159948 3.409653 3.890235 3.409000 2.157197 11 O 4.594425 3.711472 2.991200 3.390488 4.352147 12 O 5.018473 4.264696 2.929189 2.455000 3.624355 13 S 4.849765 3.792134 2.666726 3.009865 4.277849 14 C 4.297442 3.799859 2.511433 1.498834 2.520692 15 H 4.839348 4.598618 3.437649 2.185037 2.673259 16 H 4.836504 4.246787 2.941722 2.167737 3.180799 17 C 3.795050 2.522286 1.484770 2.486157 3.776106 18 H 4.455190 3.246406 2.159755 2.866833 4.189908 19 H 4.050066 2.661205 2.168763 3.428534 4.593361 6 7 8 9 10 6 C 0.000000 7 H 2.159709 0.000000 8 H 3.410220 2.482218 0.000000 9 H 2.156679 4.305687 4.980997 0.000000 10 H 1.088404 2.485968 4.306803 2.482217 0.000000 11 O 4.872375 5.386004 3.993869 5.016301 5.805198 12 O 4.763984 6.070180 4.937917 3.928253 5.693935 13 S 5.051328 5.774684 4.132727 4.906116 6.073998 14 C 3.801015 5.386422 4.672356 2.734881 4.675520 15 H 4.055881 5.906797 5.552046 2.442594 4.743774 16 H 4.409411 5.910469 5.039246 3.366470 5.281545 17 C 4.284855 4.674584 2.747925 4.646834 5.373026 18 H 4.832780 5.353123 3.478602 4.956987 5.904329 19 H 4.839094 4.739630 2.427308 5.550400 5.908642 11 12 13 14 15 11 O 0.000000 12 O 2.622821 0.000000 13 S 1.457950 1.677746 0.000000 14 C 3.523280 1.437528 2.739505 0.000000 15 H 4.115959 2.005210 3.535565 1.109110 0.000000 16 H 4.311958 2.042404 3.246556 1.109212 1.808896 17 C 2.650153 2.662222 1.843288 2.850169 3.919510 18 H 3.577264 2.860466 2.440726 2.904111 4.007939 19 H 2.945893 3.647930 2.448639 3.944976 5.000376 16 17 18 19 16 H 0.000000 17 C 3.032817 0.000000 18 H 2.665802 1.103937 0.000000 19 H 4.113007 1.102948 1.767359 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9101737 0.8169668 0.6797172 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4559265596 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= 0.000527 -0.000158 -0.000237 Rot= 1.000000 0.000223 0.000067 -0.000048 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762571553435E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=6.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.76D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.71D-05 Max=5.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.61D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.01D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.25D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000494891 0.000174174 0.000607509 2 6 0.000338196 0.000066354 0.000233081 3 6 0.000105286 -0.000203021 -0.000300073 4 6 -0.000051779 -0.000252548 -0.000488626 5 6 0.000089981 -0.000214066 -0.000291157 6 6 0.000308293 0.000083756 0.000304979 7 1 0.000038957 0.000053137 0.000097881 8 1 0.000035275 0.000016479 0.000035983 9 1 -0.000001011 -0.000031539 -0.000041924 10 1 0.000026737 0.000017875 0.000049241 11 8 -0.000626857 0.000808009 -0.000378128 12 8 -0.000352603 0.000135801 0.001018261 13 16 -0.000552002 -0.000015841 0.000384131 14 6 -0.000014036 -0.000094252 -0.000614197 15 1 -0.000044721 -0.000113836 -0.000062284 16 1 0.000065283 0.000016345 -0.000161584 17 6 0.000104633 -0.000358639 -0.000321329 18 1 0.000021952 -0.000058300 -0.000017285 19 1 0.000013525 -0.000029888 -0.000054480 ------------------------------------------------------------------- Cartesian Forces: Max 0.001018261 RMS 0.000299985 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 = 0.000000058 at pt 39 Maximum DWI gradient std dev = 0.034018219 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 9.29149 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.742172 -1.103915 -0.033944 2 6 0 1.531895 -1.402007 0.595070 3 6 0 0.523790 -0.429808 0.670283 4 6 0 0.734664 0.843166 0.102110 5 6 0 1.955726 1.135353 -0.518191 6 6 0 2.957518 0.164510 -0.584788 7 1 0 3.519480 -1.864082 -0.101441 8 1 0 1.365913 -2.392662 1.013743 9 1 0 2.121790 2.116433 -0.961325 10 1 0 3.902338 0.391164 -1.075257 11 8 0 -1.724873 -1.088115 -1.196706 12 8 0 -1.657679 1.330743 -0.188868 13 16 0 -2.051348 -0.290680 -0.020611 14 6 0 -0.364061 1.862032 0.142754 15 1 0 -0.226893 2.674722 -0.599620 16 1 0 -0.470187 2.304537 1.154547 17 6 0 -0.804288 -0.728281 1.263380 18 1 0 -0.997217 -0.133561 2.173436 19 1 0 -0.919629 -1.786552 1.552252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396169 0.000000 3 C 2.423133 1.402534 0.000000 4 C 2.799951 2.432979 1.409877 0.000000 5 C 2.422254 2.803066 2.431592 1.400406 0.000000 6 C 1.399537 2.424549 2.802044 2.423527 1.396624 7 H 1.089319 2.156185 3.409817 3.889193 3.408169 8 H 2.156990 1.088226 2.163315 3.420546 3.891220 9 H 3.408159 3.892269 3.420394 2.162457 1.089249 10 H 2.159996 3.409466 3.890437 3.409496 2.157184 11 O 4.615925 3.730352 2.995915 3.386162 4.353275 12 O 5.030930 4.272688 2.931977 2.458801 3.633638 13 S 4.862033 3.801807 2.669837 3.010404 4.282266 14 C 4.298459 3.801735 2.513782 1.498979 2.519191 15 H 4.838743 4.597862 3.437192 2.184403 2.672099 16 H 4.832112 4.249684 2.949432 2.166771 3.170189 17 C 3.794934 2.521565 1.484803 2.487241 3.776877 18 H 4.449398 3.239846 2.158864 2.871202 4.192239 19 H 4.048555 2.659707 2.168428 3.428558 4.592595 6 7 8 9 10 6 C 0.000000 7 H 2.159771 0.000000 8 H 3.409932 2.482113 0.000000 9 H 2.156438 4.305512 4.980380 0.000000 10 H 1.088402 2.486168 4.306631 2.481912 0.000000 11 O 4.885520 5.413407 4.017573 5.012120 5.819668 12 O 4.776704 6.084203 4.944910 3.936799 5.708090 13 S 5.061051 5.789322 4.143175 4.908586 6.084700 14 C 3.800498 5.387527 4.674811 2.731879 4.674310 15 H 4.054856 5.906287 5.551429 2.441071 4.742512 16 H 4.399337 5.905280 5.045273 3.351215 5.268017 17 C 4.285322 4.674157 2.746316 4.647971 5.373519 18 H 4.830794 5.345121 3.468834 4.961592 5.902117 19 H 4.837959 4.737763 2.425090 5.549917 5.907421 11 12 13 14 15 11 O 0.000000 12 O 2.621284 0.000000 13 S 1.457974 1.676991 0.000000 14 C 3.514162 1.437251 2.740036 0.000000 15 H 4.093825 2.005529 3.529519 1.109234 0.000000 16 H 4.314246 2.040387 3.258255 1.109414 1.809236 17 C 2.651223 2.660241 1.842631 2.856453 3.922319 18 H 3.577501 2.856725 2.439205 2.916667 4.021156 19 H 2.948390 3.646059 2.447922 3.950634 5.001340 16 17 18 19 16 H 0.000000 17 C 3.053106 0.000000 18 H 2.694479 1.104135 0.000000 19 H 4.134873 1.103035 1.767560 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9161387 0.8138421 0.6775825 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3525896332 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= 0.000515 -0.000167 -0.000256 Rot= 1.000000 0.000224 0.000066 -0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.764167360028E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=6.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.73D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.66D-05 Max=5.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.57D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.76D-07 Max=3.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.06D-08 Max=1.27D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.23D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.46D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000428407 0.000161480 0.000533222 2 6 0.000297306 0.000067540 0.000213320 3 6 0.000097780 -0.000181368 -0.000256033 4 6 -0.000044009 -0.000221132 -0.000417636 5 6 0.000082212 -0.000189689 -0.000250758 6 6 0.000260243 0.000078382 0.000263068 7 1 0.000030927 0.000049944 0.000085445 8 1 0.000030929 0.000016419 0.000032441 9 1 -0.000000624 -0.000028662 -0.000036037 10 1 0.000021846 0.000016170 0.000041863 11 8 -0.000574288 0.000713703 -0.000323221 12 8 -0.000261479 0.000121820 0.000904853 13 16 -0.000476673 -0.000010751 0.000325912 14 6 -0.000024012 -0.000082624 -0.000551086 15 1 -0.000044614 -0.000111734 -0.000047682 16 1 0.000055352 0.000009171 -0.000158581 17 6 0.000090127 -0.000327863 -0.000290639 18 1 0.000018772 -0.000055381 -0.000017107 19 1 0.000011799 -0.000025422 -0.000051343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000904853 RMS 0.000264062 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 = 0.000000073 at pt 39 Maximum DWI gradient std dev = 0.039476450 at pt 72 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 9.55723 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.751135 -1.100576 -0.022903 2 6 0 1.538225 -1.401073 0.599705 3 6 0 0.525216 -0.433031 0.665080 4 6 0 0.733916 0.838530 0.093360 5 6 0 1.956775 1.132142 -0.523267 6 6 0 2.963485 0.165846 -0.579478 7 1 0 3.532714 -1.857106 -0.080964 8 1 0 1.374301 -2.390432 1.022274 9 1 0 2.120901 2.111667 -0.970623 10 1 0 3.909971 0.394527 -1.065774 11 8 0 -1.733814 -1.077429 -1.202415 12 8 0 -1.663633 1.331702 -0.175308 13 16 0 -2.055157 -0.290562 -0.017788 14 6 0 -0.362828 1.859851 0.131053 15 1 0 -0.230597 2.661619 -0.624171 16 1 0 -0.455414 2.316807 1.137960 17 6 0 -0.802437 -0.735286 1.257299 18 1 0 -0.993006 -0.145921 2.171565 19 1 0 -0.916494 -1.795366 1.540335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396098 0.000000 3 C 2.423562 1.402700 0.000000 4 C 2.800503 2.432925 1.409712 0.000000 5 C 2.422065 2.802397 2.431315 1.400650 0.000000 6 C 1.399533 2.424268 2.802273 2.424086 1.396550 7 H 1.089301 2.156215 3.410222 3.889745 3.408052 8 H 2.156802 1.088240 2.163320 3.420405 3.890565 9 H 3.407913 3.891630 3.420119 2.162559 1.089281 10 H 2.160049 3.409278 3.890665 3.409993 2.157166 11 O 4.637516 3.749484 3.001001 3.382252 4.354755 12 O 5.042755 4.280257 2.934552 2.462447 3.642561 13 S 4.874073 3.811421 2.673001 3.011002 4.286630 14 C 4.299371 3.803586 2.516171 1.499122 2.517589 15 H 4.838012 4.596964 3.436609 2.183756 2.670970 16 H 4.827842 4.252875 2.957508 2.165871 3.159392 17 C 3.794763 2.520794 1.484838 2.488379 3.777691 18 H 4.443607 3.233153 2.157991 2.875820 4.194850 19 H 4.046968 2.658176 2.168077 3.428557 4.591779 6 7 8 9 10 6 C 0.000000 7 H 2.159832 0.000000 8 H 3.409645 2.481999 0.000000 9 H 2.156191 4.305330 4.979753 0.000000 10 H 1.088399 2.486368 4.306456 2.481612 0.000000 11 O 4.898817 5.440760 4.041485 5.008282 5.834178 12 O 4.788820 6.097493 4.951518 3.945068 5.721563 13 S 5.070560 5.803650 4.153597 4.911013 6.095111 14 C 3.799851 5.388504 4.677264 2.728737 4.672941 15 H 4.053769 5.905630 5.550649 2.439676 4.741205 16 H 4.389202 5.900211 5.051667 3.335506 5.254349 17 C 4.285786 4.673646 2.744619 4.649158 5.374005 18 H 4.829002 5.337058 3.458734 4.966534 5.900138 19 H 4.836756 4.735808 2.422856 5.549377 5.906116 11 12 13 14 15 11 O 0.000000 12 O 2.619883 0.000000 13 S 1.458000 1.676259 0.000000 14 C 3.505047 1.436973 2.740512 0.000000 15 H 4.071180 2.005928 3.523080 1.109360 0.000000 16 H 4.316538 2.038357 3.270062 1.109614 1.809570 17 C 2.652305 2.658282 1.841992 2.862939 3.925034 18 H 3.577744 2.853231 2.437694 2.929836 4.034809 19 H 2.950615 3.644202 2.447190 3.956418 5.002026 16 17 18 19 16 H 0.000000 17 C 3.074075 0.000000 18 H 2.724403 1.104332 0.000000 19 H 4.157459 1.103127 1.767760 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9220239 0.8107764 0.6754821 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2502116215 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= 0.000502 -0.000175 -0.000278 Rot= 1.000000 0.000226 0.000066 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765570379600E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.54D-03 Max=6.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.62D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.54D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.08D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.21D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.41D-09 Max=6.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000366062 0.000146777 0.000462543 2 6 0.000256639 0.000066273 0.000189792 3 6 0.000089144 -0.000160679 -0.000217552 4 6 -0.000037579 -0.000190877 -0.000354418 5 6 0.000075902 -0.000166388 -0.000211771 6 6 0.000218163 0.000072937 0.000227431 7 1 0.000023632 0.000046306 0.000073685 8 1 0.000026498 0.000015902 0.000028458 9 1 -0.000000042 -0.000025723 -0.000030344 10 1 0.000017604 0.000014570 0.000035790 11 8 -0.000515543 0.000627103 -0.000271371 12 8 -0.000182566 0.000110411 0.000800528 13 16 -0.000407540 -0.000009041 0.000275715 14 6 -0.000034775 -0.000070613 -0.000494144 15 1 -0.000044855 -0.000110732 -0.000033262 16 1 0.000046036 0.000001906 -0.000156999 17 6 0.000076922 -0.000295436 -0.000259376 18 1 0.000016068 -0.000051941 -0.000017022 19 1 0.000010229 -0.000020755 -0.000047682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000800528 RMS 0.000230820 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 = 0.000000058 at pt 43 Maximum DWI gradient std dev = 0.046645511 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 9.82297 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.759884 -1.097151 -0.011990 2 6 0 1.544483 -1.400052 0.604384 3 6 0 0.526643 -0.436219 0.660015 4 6 0 0.733223 0.833934 0.084838 5 6 0 1.957860 1.129007 -0.528129 6 6 0 2.969309 0.167259 -0.574222 7 1 0 3.545576 -1.850037 -0.060825 8 1 0 1.382595 -2.388098 1.030832 9 1 0 2.120100 2.106997 -0.979591 10 1 0 3.917362 0.397947 -1.056494 11 8 0 -1.742907 -1.066761 -1.208021 12 8 0 -1.669177 1.332564 -0.161635 13 16 0 -2.058896 -0.290424 -0.014997 14 6 0 -0.361635 1.857611 0.119003 15 1 0 -0.234615 2.647788 -0.649405 16 1 0 -0.440745 2.329577 1.120339 17 6 0 -0.800633 -0.742473 1.251117 18 1 0 -0.988969 -0.158799 2.169721 19 1 0 -0.913383 -1.804428 1.527955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396019 0.000000 3 C 2.424003 1.402878 0.000000 4 C 2.801039 2.432852 1.409537 0.000000 5 C 2.421863 2.801715 2.431049 1.400904 0.000000 6 C 1.399534 2.423986 2.802525 2.424643 1.396464 7 H 1.089281 2.156239 3.410638 3.890276 3.407920 8 H 2.156606 1.088255 2.163329 3.420246 3.889899 9 H 3.407659 3.890978 3.419848 2.162666 1.089313 10 H 2.160107 3.409088 3.890914 3.410493 2.157143 11 O 4.659028 3.768663 3.006326 3.378661 4.356527 12 O 5.053958 4.287376 2.936891 2.465950 3.651185 13 S 4.885843 3.820896 2.676174 3.011657 4.290969 14 C 4.300193 3.805424 2.518608 1.499265 2.515890 15 H 4.837137 4.595888 3.435868 2.183091 2.669897 16 H 4.823761 4.256463 2.966035 2.165043 3.148353 17 C 3.794538 2.519969 1.484875 2.489575 3.778550 18 H 4.437822 3.226355 2.157140 2.880660 4.197694 19 H 4.045314 2.656615 2.167715 3.428535 4.590921 6 7 8 9 10 6 C 0.000000 7 H 2.159894 0.000000 8 H 3.409356 2.481878 0.000000 9 H 2.155936 4.305139 4.979116 0.000000 10 H 1.088397 2.486566 4.306277 2.481313 0.000000 11 O 4.912177 5.467873 4.065360 5.004772 5.848673 12 O 4.800387 6.110055 4.957683 3.953154 5.734432 13 S 5.079867 5.817611 4.163874 4.913459 6.105263 14 C 3.799084 5.389368 4.679724 2.725457 4.671427 15 H 4.052630 5.904803 5.549658 2.438476 4.739876 16 H 4.378999 5.895344 5.058561 3.319214 5.240506 17 C 4.286250 4.673053 2.742825 4.650400 5.374487 18 H 4.827370 5.328951 3.448355 4.971751 5.898348 19 H 4.835493 4.733775 2.420602 5.548788 5.904738 11 12 13 14 15 11 O 0.000000 12 O 2.618610 0.000000 13 S 1.458030 1.675552 0.000000 14 C 3.495834 1.436697 2.740931 0.000000 15 H 4.047823 2.006415 3.516186 1.109488 0.000000 16 H 4.318796 2.036305 3.282043 1.109813 1.809901 17 C 2.653375 2.656316 1.841363 2.869640 3.927623 18 H 3.577982 2.849924 2.436198 2.943620 4.048882 19 H 2.952596 3.642343 2.446448 3.962335 5.002384 16 17 18 19 16 H 0.000000 17 C 3.095822 0.000000 18 H 2.755679 1.104526 0.000000 19 H 4.180853 1.103223 1.767957 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9278408 0.8077834 0.6734207 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1496097681 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= 0.000489 -0.000182 -0.000303 Rot= 1.000000 0.000229 0.000066 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.766794578579E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.68D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.57D-05 Max=5.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=3.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.19D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.36D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000308263 0.000130639 0.000396306 2 6 0.000217405 0.000063082 0.000164259 3 6 0.000079740 -0.000140967 -0.000183959 4 6 -0.000032437 -0.000161909 -0.000298335 5 6 0.000070537 -0.000144363 -0.000174964 6 6 0.000181329 0.000067576 0.000196893 7 1 0.000017148 0.000042307 0.000062719 8 1 0.000022155 0.000014997 0.000024300 9 1 0.000000632 -0.000022756 -0.000024974 10 1 0.000013904 0.000013072 0.000030776 11 8 -0.000453379 0.000547800 -0.000223389 12 8 -0.000113753 0.000101832 0.000705604 13 16 -0.000344522 -0.000009664 0.000232113 14 6 -0.000046292 -0.000058283 -0.000442682 15 1 -0.000045520 -0.000111086 -0.000018593 16 1 0.000037257 -0.000005734 -0.000157149 17 6 0.000064971 -0.000262360 -0.000228282 18 1 0.000013765 -0.000048116 -0.000016985 19 1 0.000008796 -0.000016067 -0.000043657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000705604 RMS 0.000200355 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 = 0.000000075 at pt 47 Maximum DWI gradient std dev = 0.056209363 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 10.08870 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.768377 -1.093681 -0.001259 2 6 0 1.550603 -1.398972 0.609025 3 6 0 0.528047 -0.439359 0.655069 4 6 0 0.732577 0.829396 0.076534 5 6 0 1.959007 1.125973 -0.532717 6 6 0 2.975002 0.168747 -0.568968 7 1 0 3.557997 -1.842948 -0.041130 8 1 0 1.390689 -2.385709 1.039274 9 1 0 2.119451 2.102468 -0.988116 10 1 0 3.924557 0.401433 -1.047305 11 8 0 -1.752031 -1.056100 -1.213499 12 8 0 -1.674346 1.333327 -0.147796 13 16 0 -2.062557 -0.290286 -0.012222 14 6 0 -0.360507 1.855313 0.106505 15 1 0 -0.239015 2.633088 -0.675520 16 1 0 -0.426171 2.342986 1.101487 17 6 0 -0.798881 -0.749799 1.244870 18 1 0 -0.985087 -0.172103 2.167906 19 1 0 -0.910294 -1.813670 1.515209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395931 0.000000 3 C 2.424455 1.403067 0.000000 4 C 2.801564 2.432764 1.409352 0.000000 5 C 2.421651 2.801021 2.430791 1.401170 0.000000 6 C 1.399541 2.423701 2.802793 2.425202 1.396367 7 H 1.089261 2.156258 3.411063 3.890793 3.407773 8 H 2.156402 1.088271 2.163340 3.420070 3.889222 9 H 3.407398 3.890312 3.419577 2.162779 1.089345 10 H 2.160169 3.408893 3.891181 3.410998 2.157115 11 O 4.680281 3.787684 3.011756 3.375286 4.358522 12 O 5.064546 4.294011 2.938970 2.469321 3.659565 13 S 4.897294 3.830151 2.679315 3.012364 4.295309 14 C 4.300942 3.807262 2.521105 1.499412 2.514098 15 H 4.836098 4.594595 3.434936 2.182403 2.668912 16 H 4.819945 4.260565 2.975108 2.164297 3.137008 17 C 3.794262 2.519087 1.484916 2.490829 3.779455 18 H 4.432051 3.219479 2.156311 2.885689 4.200721 19 H 4.043597 2.655025 2.167348 3.428499 4.590031 6 7 8 9 10 6 C 0.000000 7 H 2.159957 0.000000 8 H 3.409067 2.481751 0.000000 9 H 2.155673 4.304939 4.978467 0.000000 10 H 1.088395 2.486765 4.306095 2.481014 0.000000 11 O 4.925496 5.494541 4.088953 5.001572 5.863078 12 O 4.811452 6.121888 4.963345 3.961138 5.746761 13 S 5.088976 5.831142 4.173888 4.915977 6.115178 14 C 3.798209 5.390140 4.682201 2.722035 4.669778 15 H 4.051448 5.903782 5.548403 2.437547 4.738549 16 H 4.368720 5.890774 5.066104 3.302193 5.226450 17 C 4.286716 4.672382 2.740928 4.651700 5.374967 18 H 4.825864 5.320825 3.437757 4.977178 5.896705 19 H 4.834180 4.731667 2.418319 5.548164 5.903299 11 12 13 14 15 11 O 0.000000 12 O 2.617464 0.000000 13 S 1.458068 1.674875 0.000000 14 C 3.486413 1.436423 2.741289 0.000000 15 H 4.023524 2.006999 3.508758 1.109621 0.000000 16 H 4.320978 2.034223 3.294272 1.110011 1.810232 17 C 2.654410 2.654312 1.840735 2.876570 3.930048 18 H 3.578205 2.846730 2.434721 2.958021 4.063347 19 H 2.954367 3.640460 2.445701 3.968393 5.002356 16 17 18 19 16 H 0.000000 17 C 3.118461 0.000000 18 H 2.788425 1.104718 0.000000 19 H 4.205155 1.103321 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9335970 0.8048785 0.6714046 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0516704177 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= 0.000475 -0.000188 -0.000331 Rot= 1.000000 0.000234 0.000065 -0.000052 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767854579531E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.51D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.58D-03 Max=6.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.65D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=5.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.47D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.16D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.30D-09 Max=6.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000255590 0.000113846 0.000335289 2 6 0.000180621 0.000058527 0.000138441 3 6 0.000070004 -0.000122478 -0.000154646 4 6 -0.000028489 -0.000134318 -0.000248955 5 6 0.000065469 -0.000123826 -0.000141071 6 6 0.000149217 0.000062263 0.000170457 7 1 0.000011557 0.000038054 0.000052669 8 1 0.000018061 0.000013788 0.000020214 9 1 0.000001299 -0.000019810 -0.000020057 10 1 0.000010664 0.000011671 0.000026600 11 8 -0.000390496 0.000475919 -0.000179959 12 8 -0.000053134 0.000096207 0.000619923 13 16 -0.000287650 -0.000011710 0.000194089 14 6 -0.000058518 -0.000045785 -0.000396016 15 1 -0.000046646 -0.000113001 -0.000003224 16 1 0.000028912 -0.000014081 -0.000159272 17 6 0.000054255 -0.000229668 -0.000198097 18 1 0.000011801 -0.000044060 -0.000016950 19 1 0.000007483 -0.000011538 -0.000039435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000619923 RMS 0.000172869 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 = 0.000000074 at pt 63 Maximum DWI gradient std dev = 0.069174569 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 10.35444 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.776568 -1.090209 0.009233 2 6 0 1.556526 -1.397861 0.613554 3 6 0 0.529406 -0.442437 0.650229 4 6 0 0.731968 0.824933 0.068446 5 6 0 1.960235 1.123063 -0.536974 6 6 0 2.980569 0.170307 -0.563676 7 1 0 3.569904 -1.835920 -0.021990 8 1 0 1.398487 -2.383313 1.047468 9 1 0 2.119006 2.098125 -0.996088 10 1 0 3.931586 0.404985 -1.038115 11 8 0 -1.761059 -1.045432 -1.218832 12 8 0 -1.679165 1.333989 -0.133736 13 16 0 -2.066129 -0.290166 -0.009449 14 6 0 -0.359474 1.852953 0.093461 15 1 0 -0.243873 2.617361 -0.702705 16 1 0 -0.411691 2.357166 1.081190 17 6 0 -0.797186 -0.757221 1.238598 18 1 0 -0.981345 -0.185735 2.166128 19 1 0 -0.907228 -1.823024 1.502206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395835 0.000000 3 C 2.424917 1.403266 0.000000 4 C 2.802082 2.432663 1.409159 0.000000 5 C 2.421429 2.800313 2.430538 1.401448 0.000000 6 C 1.399551 2.423411 2.803074 2.425762 1.396258 7 H 1.089240 2.156271 3.411496 3.891298 3.407613 8 H 2.156190 1.088289 2.163354 3.419879 3.888533 9 H 3.407130 3.889634 3.419305 2.162898 1.089376 10 H 2.160235 3.408691 3.891460 3.411509 2.157082 11 O 4.701086 3.806339 3.017154 3.372022 4.360657 12 O 5.074518 4.300133 2.940761 2.472565 3.667741 13 S 4.908373 3.839108 2.682379 3.013114 4.299663 14 C 4.301634 3.809114 2.523671 1.499565 2.512217 15 H 4.834873 4.593037 3.433767 2.181683 2.668049 16 H 4.816480 4.265301 2.984823 2.163641 3.125299 17 C 3.793934 2.518146 1.484962 2.492143 3.780409 18 H 4.426305 3.212558 2.155508 2.890875 4.203880 19 H 4.041823 2.653403 2.166980 3.428455 4.589120 6 7 8 9 10 6 C 0.000000 7 H 2.160021 0.000000 8 H 3.408775 2.481619 0.000000 9 H 2.155401 4.304729 4.977806 0.000000 10 H 1.088393 2.486962 4.305909 2.480713 0.000000 11 O 4.938652 5.520550 4.112027 4.998647 5.877293 12 O 4.822045 6.132988 4.968452 3.969088 5.758600 13 S 5.097878 5.844175 4.183527 4.918612 6.124865 14 C 3.797237 5.390838 4.684710 2.718471 4.668005 15 H 4.050238 5.902541 5.546818 2.436981 4.737253 16 H 4.358367 5.886602 5.074448 3.284298 5.212151 17 C 4.287182 4.671633 2.738920 4.653063 5.375447 18 H 4.824454 5.312706 3.427003 4.982751 5.895169 19 H 4.832825 4.729488 2.415995 5.547520 5.901811 11 12 13 14 15 11 O 0.000000 12 O 2.616444 0.000000 13 S 1.458116 1.674236 0.000000 14 C 3.476664 1.436151 2.741573 0.000000 15 H 3.998036 2.007694 3.500705 1.109758 0.000000 16 H 4.323027 2.032099 3.306814 1.110210 1.810565 17 C 2.655387 2.652234 1.840103 2.883738 3.932254 18 H 3.578405 2.843569 2.433268 2.973033 4.078164 19 H 2.955964 3.638533 2.444955 3.974595 5.001869 16 17 18 19 16 H 0.000000 17 C 3.142100 0.000000 18 H 2.822755 1.104908 0.000000 19 H 4.230461 1.103419 1.768333 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9392953 0.8020783 0.6694425 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9573711295 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= 0.000459 -0.000194 -0.000363 Rot= 1.000000 0.000240 0.000065 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.768765953242E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.62D-04 Max=7.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.47D-05 Max=5.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.43D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.07D-08 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=2.14D-08 Max=2.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=6.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000208585 0.000097168 0.000280310 2 6 0.000147301 0.000053135 0.000113872 3 6 0.000060334 -0.000105403 -0.000129165 4 6 -0.000025726 -0.000108300 -0.000205931 5 6 0.000060285 -0.000105077 -0.000110843 6 6 0.000121416 0.000057093 0.000147319 7 1 0.000006934 0.000033675 0.000043659 8 1 0.000014362 0.000012380 0.000016409 9 1 0.000001862 -0.000016957 -0.000015708 10 1 0.000007824 0.000010359 0.000023081 11 8 -0.000329506 0.000411772 -0.000141705 12 8 0.000000866 0.000093571 0.000543105 13 16 -0.000237126 -0.000014344 0.000160982 14 6 -0.000071285 -0.000033333 -0.000353506 15 1 -0.000048230 -0.000116597 0.000013251 16 1 0.000020902 -0.000023447 -0.000163511 17 6 0.000044786 -0.000198416 -0.000169557 18 1 0.000010127 -0.000039938 -0.000016875 19 1 0.000006288 -0.000007340 -0.000035188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543105 RMS 0.000148652 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 = 0.000000074 at pt 78 Maximum DWI gradient std dev = 0.086782301 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 10.62017 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.784410 -1.086778 0.019430 2 6 0 1.562198 -1.396745 0.617910 3 6 0 0.530697 -0.445438 0.645493 4 6 0 0.731386 0.820563 0.060579 5 6 0 1.961551 1.120301 -0.540849 6 6 0 2.986002 0.171934 -0.558320 7 1 0 3.581230 -1.829034 -0.003517 8 1 0 1.405905 -2.380956 1.055306 9 1 0 2.118798 2.094013 -1.003414 10 1 0 3.938459 0.408602 -1.028862 11 8 0 -1.769860 -1.034739 -1.224009 12 8 0 -1.683651 1.334551 -0.119408 13 16 0 -2.069599 -0.290078 -0.006670 14 6 0 -0.358568 1.850523 0.079786 15 1 0 -0.249272 2.600446 -0.731109 16 1 0 -0.397326 2.372219 1.059242 17 6 0 -0.795555 -0.764692 1.232348 18 1 0 -0.977737 -0.199595 2.164394 19 1 0 -0.904192 -1.832424 1.489055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395729 0.000000 3 C 2.425385 1.403474 0.000000 4 C 2.802597 2.432554 1.408957 0.000000 5 C 2.421199 2.799593 2.430286 1.401736 0.000000 6 C 1.399567 2.423115 2.803362 2.426325 1.396140 7 H 1.089217 2.156279 3.411936 3.891797 3.407442 8 H 2.155971 1.088308 2.163369 3.419676 3.887834 9 H 3.406857 3.888944 3.419031 2.163022 1.089407 10 H 2.160303 3.408483 3.891747 3.412025 2.157043 11 O 4.721252 3.824437 3.022395 3.368760 4.362835 12 O 5.083864 4.305711 2.942239 2.475678 3.675733 13 S 4.919025 3.847695 2.685329 3.013895 4.304031 14 C 4.302288 3.810992 2.526312 1.499728 2.510252 15 H 4.833440 4.591166 3.432316 2.180926 2.667352 16 H 4.813451 4.270784 2.995265 2.163089 3.113181 17 C 3.793554 2.517145 1.485013 2.493516 3.781409 18 H 4.420601 3.205628 2.154733 2.896181 4.207123 19 H 4.039996 2.651752 2.166618 3.428411 4.588200 6 7 8 9 10 6 C 0.000000 7 H 2.160087 0.000000 8 H 3.408481 2.481484 0.000000 9 H 2.155120 4.304509 4.977136 0.000000 10 H 1.088392 2.487159 4.305720 2.480408 0.000000 11 O 4.951507 5.545689 4.134376 4.995938 5.891198 12 O 4.832182 6.143344 4.972957 3.977042 5.769975 13 S 5.106552 5.856642 4.192695 4.921387 6.134313 14 C 3.796181 5.391483 4.687261 2.714765 4.666120 15 H 4.049015 5.901053 5.544840 2.436878 4.736024 16 H 4.347951 5.882933 5.083732 3.265399 5.197596 17 C 4.287649 4.670806 2.736800 4.654489 5.375926 18 H 4.823115 5.304630 3.416162 4.988404 5.893707 19 H 4.831439 4.727239 2.413622 5.546870 5.900286 11 12 13 14 15 11 O 0.000000 12 O 2.615551 0.000000 13 S 1.458176 1.673644 0.000000 14 C 3.466462 1.435880 2.741765 0.000000 15 H 3.971109 2.008510 3.491924 1.109901 0.000000 16 H 4.324864 2.029927 3.319713 1.110407 1.810902 17 C 2.656291 2.650053 1.839460 2.891142 3.934176 18 H 3.578575 2.840364 2.431845 2.988636 4.093266 19 H 2.957432 3.636542 2.444217 3.980935 5.000838 16 17 18 19 16 H 0.000000 17 C 3.166823 0.000000 18 H 2.858752 1.105096 0.000000 19 H 4.256839 1.103518 1.768508 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9449337 0.7994001 0.6675457 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8677602310 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= 0.000441 -0.000199 -0.000398 Rot= 1.000000 0.000247 0.000065 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769545347608E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.61D-03 Max=6.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.59D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=5.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.38D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.05D-08 Max=1.18D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.12D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=6.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000167791 0.000081404 0.000232109 2 6 0.000118248 0.000047425 0.000091801 3 6 0.000051093 -0.000089961 -0.000107198 4 6 -0.000024076 -0.000084128 -0.000169056 5 6 0.000054708 -0.000088369 -0.000084869 6 6 0.000097657 0.000052090 0.000126915 7 1 0.000003316 0.000029340 0.000035801 8 1 0.000011170 0.000010882 0.000013057 9 1 0.000002256 -0.000014286 -0.000012007 10 1 0.000005369 0.000009137 0.000020076 11 8 -0.000272852 0.000355683 -0.000109131 12 8 0.000049480 0.000093878 0.000474751 13 16 -0.000193282 -0.000016922 0.000132460 14 6 -0.000084335 -0.000021134 -0.000314773 15 1 -0.000050201 -0.000121816 0.000031098 16 1 0.000013140 -0.000034078 -0.000169806 17 6 0.000036604 -0.000169604 -0.000143403 18 1 0.000008706 -0.000035914 -0.000016724 19 1 0.000005211 -0.000003629 -0.000031102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474751 RMS 0.000128056 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 = 0.000000085 at pt 15 Maximum DWI gradient std dev = 0.110362433 at pt 142 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 10.88589 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.791865 -1.083424 0.029280 2 6 0 1.567577 -1.395644 0.622054 3 6 0 0.531903 -0.448350 0.640869 4 6 0 0.730820 0.816304 0.052944 5 6 0 1.962951 1.117704 -0.544310 6 6 0 2.991287 0.173617 -0.552891 7 1 0 3.591921 -1.822359 0.014195 8 1 0 1.412887 -2.378672 1.062719 9 1 0 2.118838 2.090163 -1.010030 10 1 0 3.945169 0.412274 -1.019522 11 8 0 -1.778310 -1.024000 -1.229026 12 8 0 -1.687807 1.335015 -0.104783 13 16 0 -2.072953 -0.290036 -0.003881 14 6 0 -0.357827 1.848002 0.065429 15 1 0 -0.255289 2.582192 -0.760804 16 1 0 -0.383118 2.388193 1.035476 17 6 0 -0.793996 -0.772170 1.226163 18 1 0 -0.974262 -0.213584 2.162716 19 1 0 -0.901195 -1.841806 1.475867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395616 0.000000 3 C 2.425858 1.403689 0.000000 4 C 2.803110 2.432439 1.408748 0.000000 5 C 2.420964 2.798865 2.430036 1.402035 0.000000 6 C 1.399587 2.422814 2.803654 2.426889 1.396012 7 H 1.089193 2.156281 3.412379 3.892292 3.407262 8 H 2.155747 1.088328 2.163385 3.419464 3.887127 9 H 3.406580 3.888244 3.418754 2.163152 1.089437 10 H 2.160372 3.408267 3.892038 3.412545 2.156999 11 O 4.740608 3.841819 3.027369 3.365397 4.364947 12 O 5.092571 4.310722 2.943383 2.478649 3.683537 13 S 4.929200 3.855856 2.688130 3.014691 4.308401 14 C 4.302920 3.812906 2.529028 1.499904 2.508212 15 H 4.831782 4.588935 3.430531 2.180129 2.666868 16 H 4.810933 4.277097 3.006485 2.162652 3.100631 17 C 3.793126 2.516087 1.485071 2.494946 3.782454 18 H 4.414961 3.198726 2.153988 2.901571 4.210409 19 H 4.038124 2.650074 2.166267 3.428372 4.587281 6 7 8 9 10 6 C 0.000000 7 H 2.160154 0.000000 8 H 3.408185 2.481346 0.000000 9 H 2.154830 4.304281 4.976459 0.000000 10 H 1.088390 2.487355 4.305527 2.480098 0.000000 11 O 4.963920 5.569772 4.155836 4.993369 5.904658 12 O 4.841856 6.152942 4.976830 3.985006 5.780884 13 S 5.114970 5.868487 4.201324 4.924307 6.143497 14 C 3.795056 5.392095 4.689861 2.710927 4.664141 15 H 4.047804 5.899298 5.542403 2.437352 4.734905 16 H 4.337496 5.879855 5.094054 3.245412 5.182793 17 C 4.288113 4.669907 2.734574 4.655976 5.376401 18 H 4.821828 5.296633 3.405302 4.994080 5.892295 19 H 4.830032 4.724929 2.411201 5.546230 5.898736 11 12 13 14 15 11 O 0.000000 12 O 2.614778 0.000000 13 S 1.458251 1.673114 0.000000 14 C 3.455688 1.435610 2.741837 0.000000 15 H 3.942518 2.009459 3.482317 1.110050 0.000000 16 H 4.326382 2.027704 3.332974 1.110602 1.811242 17 C 2.657112 2.647743 1.838802 2.898767 3.935733 18 H 3.578712 2.837051 2.430455 3.004787 4.108559 19 H 2.958815 3.634475 2.443494 3.987389 4.999166 16 17 18 19 16 H 0.000000 17 C 3.192660 0.000000 18 H 2.896441 1.105281 0.000000 19 H 4.284302 1.103615 1.768674 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9505064 0.7968596 0.6657267 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7838717373 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= 0.000420 -0.000204 -0.000435 Rot= 1.000000 0.000256 0.000065 -0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770210392632E-01 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.63D-03 Max=6.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.36D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.34D-06 Max=7.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.02D-08 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.10D-08 Max=2.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000133571 0.000067269 0.000191230 2 6 0.000093991 0.000041858 0.000073106 3 6 0.000042602 -0.000076342 -0.000088565 4 6 -0.000023459 -0.000062114 -0.000138191 5 6 0.000048753 -0.000073911 -0.000063494 6 6 0.000077774 0.000047351 0.000108981 7 1 0.000000686 0.000025230 0.000029172 8 1 0.000008554 0.000009414 0.000010269 9 1 0.000002448 -0.000011884 -0.000008991 10 1 0.000003304 0.000008014 0.000017492 11 8 -0.000222769 0.000308050 -0.000082153 12 8 0.000093327 0.000096736 0.000414506 13 16 -0.000156242 -0.000019056 0.000108116 14 6 -0.000097204 -0.000009454 -0.000279725 15 1 -0.000052407 -0.000128365 0.000050303 16 1 0.000005586 -0.000046044 -0.000177827 17 6 0.000029717 -0.000144090 -0.000120366 18 1 0.000007503 -0.000032148 -0.000016483 19 1 0.000004264 -0.000000512 -0.000027377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414506 RMS 0.000111407 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 = 0.000000090 at pt 112 Maximum DWI gradient std dev = 0.140848969 at pt 188 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 11.15161 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.798909 -1.080174 0.038751 2 6 0 1.572642 -1.394574 0.625972 3 6 0 0.533014 -0.451164 0.636373 4 6 0 0.730261 0.812165 0.045556 5 6 0 1.964418 1.115283 -0.547345 6 6 0 2.996401 0.175346 -0.547403 7 1 0 3.601950 -1.815942 0.031082 8 1 0 1.419409 -2.376484 1.069680 9 1 0 2.119111 2.086598 -1.015912 10 1 0 3.951692 0.415984 -1.010113 11 8 0 -1.786317 -1.013192 -1.233884 12 8 0 -1.691622 1.335389 -0.089860 13 16 0 -2.076181 -0.290045 -0.001082 14 6 0 -0.357288 1.845363 0.050378 15 1 0 -0.261989 2.562490 -0.791758 16 1 0 -0.369137 2.405054 1.009787 17 6 0 -0.792517 -0.779621 1.220081 18 1 0 -0.970922 -0.227625 2.161105 19 1 0 -0.898250 -1.851123 1.462728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395494 0.000000 3 C 2.426332 1.403909 0.000000 4 C 2.803622 2.432321 1.408535 0.000000 5 C 2.420726 2.798132 2.429786 1.402340 0.000000 6 C 1.399611 2.422508 2.803946 2.427453 1.395876 7 H 1.089169 2.156278 3.412824 3.892783 3.407077 8 H 2.155517 1.088350 2.163403 3.419245 3.886418 9 H 3.406300 3.887540 3.418477 2.163284 1.089466 10 H 2.160443 3.408045 3.892329 3.413066 2.156950 11 O 4.759032 3.858384 3.032002 3.361854 4.366893 12 O 5.100623 4.315152 2.944179 2.481455 3.691121 13 S 4.938866 3.863560 2.690763 3.015487 4.312748 14 C 4.303542 3.814856 2.531810 1.500094 2.506114 15 H 4.829891 4.586305 3.428367 2.179288 2.666652 16 H 4.808975 4.284273 3.018492 2.162339 3.087661 17 C 3.792652 2.514977 1.485136 2.496426 3.783536 18 H 4.409405 3.191884 2.153277 2.907014 4.213707 19 H 4.036218 2.648378 2.165932 3.428341 4.586374 6 7 8 9 10 6 C 0.000000 7 H 2.160223 0.000000 8 H 3.407888 2.481205 0.000000 9 H 2.154535 4.304048 4.975779 0.000000 10 H 1.088388 2.487549 4.305331 2.479786 0.000000 11 O 4.975768 5.592672 4.176321 4.990850 5.917548 12 O 4.851042 6.161771 4.980066 3.992941 5.791301 13 S 5.123099 5.879675 4.209384 4.927351 6.152388 14 C 3.793879 5.392689 4.692507 2.706976 4.662089 15 H 4.046637 5.897268 5.539451 2.438515 4.733949 16 H 4.327040 5.877432 5.105447 3.224321 5.167781 17 C 4.288573 4.668942 2.732253 4.657515 5.376872 18 H 4.820586 5.288753 3.394479 4.999737 5.890924 19 H 4.828613 4.722568 2.408741 5.545607 5.897173 11 12 13 14 15 11 O 0.000000 12 O 2.614114 0.000000 13 S 1.458343 1.672664 0.000000 14 C 3.444240 1.435336 2.741753 0.000000 15 H 3.912104 2.010545 3.471804 1.110202 0.000000 16 H 4.327455 2.025431 3.346553 1.110792 1.811582 17 C 2.657845 2.645299 1.838129 2.906573 3.936834 18 H 3.578818 2.833596 2.429104 3.021422 4.123922 19 H 2.960153 3.632331 2.442791 3.993917 4.996750 16 17 18 19 16 H 0.000000 17 C 3.219569 0.000000 18 H 2.935758 1.105465 0.000000 19 H 4.312790 1.103709 1.768829 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9560064 0.7944680 0.6639974 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7065828336 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= 0.000397 -0.000211 -0.000472 Rot= 1.000000 0.000266 0.000064 -0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770779353553E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=6.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=7.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.98D-08 Max=1.14D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.08D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.04D-09 Max=5.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000106089 0.000055403 0.000157837 2 6 0.000074597 0.000036830 0.000058224 3 6 0.000035195 -0.000064858 -0.000073187 4 6 -0.000023666 -0.000042476 -0.000113245 5 6 0.000042602 -0.000061780 -0.000046685 6 6 0.000061710 0.000042950 0.000093567 7 1 -0.000001047 0.000021524 0.000023792 8 1 0.000006520 0.000008081 0.000008070 9 1 0.000002449 -0.000009822 -0.000006649 10 1 0.000001641 0.000007006 0.000015287 11 8 -0.000180876 0.000268846 -0.000060716 12 8 0.000132398 0.000101507 0.000362076 13 16 -0.000126173 -0.000020347 0.000087958 14 6 -0.000109234 0.000001319 -0.000248591 15 1 -0.000054603 -0.000135661 0.000070458 16 1 -0.000001726 -0.000059129 -0.000186933 17 6 0.000024132 -0.000122570 -0.000100947 18 1 0.000006530 -0.000028803 -0.000016203 19 1 0.000003462 0.000001980 -0.000024110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362076 RMS 0.000098864 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 = 0.000000119 at pt 19 Maximum DWI gradient std dev = 0.178011100 at pt 186 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 11.41733 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.805542 -1.077037 0.047833 2 6 0 1.577398 -1.393539 0.629673 3 6 0 0.534028 -0.453880 0.632018 4 6 0 0.729700 0.808151 0.038427 5 6 0 1.965926 1.113042 -0.549967 6 6 0 3.001325 0.177114 -0.541878 7 1 0 3.611329 -1.809800 0.047133 8 1 0 1.425486 -2.374398 1.076207 9 1 0 2.119578 2.083321 -1.021081 10 1 0 3.958003 0.419721 -1.000675 11 8 0 -1.793841 -1.002297 -1.238593 12 8 0 -1.695073 1.335681 -0.074675 13 16 0 -2.079280 -0.290104 0.001724 14 6 0 -0.356980 1.842567 0.034673 15 1 0 -0.269411 2.541284 -0.823821 16 1 0 -0.355469 2.422675 0.982163 17 6 0 -0.791120 -0.787022 1.214125 18 1 0 -0.967721 -0.241667 2.159565 19 1 0 -0.895368 -1.860342 1.449689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395367 0.000000 3 C 2.426803 1.404132 0.000000 4 C 2.804130 2.432201 1.408318 0.000000 5 C 2.420489 2.797401 2.429540 1.402648 0.000000 6 C 1.399638 2.422200 2.804236 2.428012 1.395735 7 H 1.089144 2.156270 3.413267 3.893268 3.406888 8 H 2.155285 1.088372 2.163421 3.419024 3.885712 9 H 3.406022 3.886837 3.418200 2.163418 1.089495 10 H 2.160513 3.407818 3.892617 3.413583 2.156896 11 O 4.776484 3.874111 3.036267 3.358088 4.368605 12 O 5.108009 4.319006 2.944628 2.484069 3.698430 13 S 4.948018 3.870812 2.693227 3.016269 4.317045 14 C 4.304161 3.816834 2.534637 1.500301 2.503977 15 H 4.827771 4.583250 3.425783 2.178404 2.666759 16 H 4.807592 4.292285 3.031233 2.162155 3.074318 17 C 3.792140 2.513827 1.485211 2.497947 3.784649 18 H 4.403949 3.185123 2.152599 2.912487 4.216999 19 H 4.034291 2.646677 2.165616 3.428317 4.585481 6 7 8 9 10 6 C 0.000000 7 H 2.160294 0.000000 8 H 3.407592 2.481063 0.000000 9 H 2.154237 4.303812 4.975102 0.000000 10 H 1.088387 2.487740 4.305134 2.479473 0.000000 11 O 4.986986 5.614358 4.195834 4.988306 5.929792 12 O 4.859702 6.169829 4.982680 4.000776 5.801182 13 S 5.130920 5.890210 4.216893 4.930485 6.160961 14 C 3.792671 5.393275 4.695186 2.702946 4.659990 15 H 4.045553 5.894968 5.535948 2.440473 4.733216 16 H 4.316631 5.875679 5.117866 3.202187 5.152621 17 C 4.289026 4.667923 2.729859 4.659097 5.377336 18 H 4.819387 5.281014 3.383733 5.005346 5.889592 19 H 4.827192 4.720173 2.406264 5.545005 5.895606 11 12 13 14 15 11 O 0.000000 12 O 2.613542 0.000000 13 S 1.458452 1.672312 0.000000 14 C 3.432059 1.435055 2.741475 0.000000 15 H 3.879806 2.011768 3.460334 1.110355 0.000000 16 H 4.327944 2.023117 3.360350 1.110974 1.811920 17 C 2.658499 2.642727 1.837443 2.914502 3.937389 18 H 3.578898 2.829999 2.427794 3.038453 4.139208 19 H 2.961478 3.630121 2.442109 4.000458 4.993495 16 17 18 19 16 H 0.000000 17 C 3.247422 0.000000 18 H 2.976549 1.105648 0.000000 19 H 4.342154 1.103800 1.768974 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9614309 0.7922283 0.6623649 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6364071669 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= 0.000372 -0.000219 -0.000508 Rot= 1.000000 0.000275 0.000063 -0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771270560857E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.66D-03 Max=6.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.50D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.25D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.24D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.56D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=3.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.93D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.05D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.97D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084958 0.000045976 0.000131832 2 6 0.000059999 0.000032524 0.000046991 3 6 0.000028992 -0.000055441 -0.000061025 4 6 -0.000024546 -0.000025641 -0.000093900 5 6 0.000036858 -0.000051971 -0.000034052 6 6 0.000049266 0.000039248 0.000080820 7 1 -0.000002042 0.000018367 0.000019611 8 1 0.000005028 0.000006955 0.000006426 9 1 0.000002310 -0.000008133 -0.000004903 10 1 0.000000394 0.000006148 0.000013460 11 8 -0.000148078 0.000237892 -0.000044183 12 8 0.000166316 0.000107283 0.000317221 13 16 -0.000102865 -0.000020827 0.000071950 14 6 -0.000119757 0.000010820 -0.000221961 15 1 -0.000056509 -0.000142879 0.000090713 16 1 -0.000008702 -0.000072821 -0.000196162 17 6 0.000019793 -0.000105383 -0.000085465 18 1 0.000005768 -0.000025995 -0.000015938 19 1 0.000002816 0.000003877 -0.000021436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317221 RMS 0.000090253 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 = 0.000000132 at pt 23 Maximum DWI gradient std dev = 0.219796303 at pt 276 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 11.68304 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.811794 -1.074003 0.056545 2 6 0 1.581871 -1.392538 0.633184 3 6 0 0.534955 -0.456508 0.627808 4 6 0 0.729138 0.804257 0.031558 5 6 0 1.967454 1.110978 -0.552204 6 6 0 3.006055 0.178921 -0.536338 7 1 0 3.620110 -1.803915 0.062390 8 1 0 1.431169 -2.372409 1.082346 9 1 0 2.120193 2.080326 -1.025590 10 1 0 3.964087 0.423482 -0.991251 11 8 0 -1.800912 -0.991306 -1.243158 12 8 0 -1.698124 1.335901 -0.059301 13 16 0 -2.082258 -0.290201 0.004539 14 6 0 -0.356921 1.839571 0.018392 15 1 0 -0.277558 2.518582 -0.856747 16 1 0 -0.342206 2.440848 0.952679 17 6 0 -0.789804 -0.794369 1.208293 18 1 0 -0.964648 -0.255697 2.158093 19 1 0 -0.892556 -1.869458 1.436752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395237 0.000000 3 C 2.427269 1.404355 0.000000 4 C 2.804628 2.432080 1.408101 0.000000 5 C 2.420253 2.796678 2.429299 1.402956 0.000000 6 C 1.399667 2.421893 2.804522 2.428560 1.395590 7 H 1.089119 2.156259 3.413705 3.893743 3.406698 8 H 2.155052 1.088396 2.163442 3.418802 3.885015 9 H 3.405748 3.886142 3.417928 2.163550 1.089522 10 H 2.160583 3.407590 3.892901 3.414092 2.156839 11 O 4.793028 3.889070 3.040197 3.354116 4.370079 12 O 5.114725 4.322300 2.944739 2.486463 3.705402 13 S 4.956691 3.877652 2.695538 3.017037 4.321277 14 C 4.304779 3.818823 2.537481 1.500524 2.501829 15 H 4.825439 4.579763 3.422754 2.177483 2.667242 16 H 4.806761 4.301046 3.044606 2.162099 3.060680 17 C 3.791600 2.512649 1.485295 2.499499 3.785786 18 H 4.398595 3.178446 2.151954 2.917973 4.220277 19 H 4.032360 2.644989 2.165319 3.428296 4.584605 6 7 8 9 10 6 C 0.000000 7 H 2.160365 0.000000 8 H 3.407300 2.480919 0.000000 9 H 2.153940 4.303577 4.974434 0.000000 10 H 1.088385 2.487926 4.304937 2.479164 0.000000 11 O 4.997595 5.634915 4.214470 4.985711 5.941405 12 O 4.867799 6.177124 4.984716 4.008419 5.810479 13 S 5.138438 5.900142 4.223911 4.933675 6.169216 14 C 3.791449 5.393857 4.697876 2.698880 4.657874 15 H 4.044600 5.892420 5.531874 2.443314 4.732768 16 H 4.306314 5.874570 5.131191 3.179140 5.137391 17 C 4.289473 4.666865 2.727416 4.660707 5.377791 18 H 4.818230 5.273420 3.373076 5.010896 5.888301 19 H 4.825776 4.717767 2.403802 5.544418 5.894044 11 12 13 14 15 11 O 0.000000 12 O 2.613039 0.000000 13 S 1.458579 1.672077 0.000000 14 C 3.419134 1.434763 2.740968 0.000000 15 H 3.845677 2.013122 3.447900 1.110506 0.000000 16 H 4.327725 2.020773 3.374223 1.111146 1.812249 17 C 2.659085 2.640054 1.836748 2.922480 3.937313 18 H 3.578961 2.826306 2.426527 3.055782 4.154272 19 H 2.962799 3.627870 2.441450 4.006937 4.989314 16 17 18 19 16 H 0.000000 17 C 3.276021 0.000000 18 H 3.018578 1.105829 0.000000 19 H 4.372179 1.103887 1.769111 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9667853 0.7901327 0.6608286 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5733290049 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= 0.000346 -0.000228 -0.000541 Rot= 1.000000 0.000283 0.000062 -0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771701728760E-01 A.U. after 15 cycles NFock= 14 Conv=0.70D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.67D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.47D-04 Max=7.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=7.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.88D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.03D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069646 0.000039086 0.000112517 2 6 0.000049483 0.000029100 0.000038950 3 6 0.000024099 -0.000048263 -0.000051885 4 6 -0.000025659 -0.000011676 -0.000079857 5 6 0.000031790 -0.000044226 -0.000024797 6 6 0.000040266 0.000036287 0.000071002 7 1 -0.000002496 0.000015832 0.000016519 8 1 0.000003998 0.000006055 0.000005253 9 1 0.000002100 -0.000006804 -0.000003640 10 1 -0.000000462 0.000005470 0.000012032 11 8 -0.000124377 0.000214669 -0.000031785 12 8 0.000194551 0.000113062 0.000279740 13 16 -0.000085786 -0.000020622 0.000060090 14 6 -0.000128217 0.000018661 -0.000200551 15 1 -0.000057862 -0.000149162 0.000110006 16 1 -0.000015199 -0.000086409 -0.000204505 17 6 0.000016575 -0.000092534 -0.000073900 18 1 0.000005216 -0.000023816 -0.000015777 19 1 0.000002334 0.000005289 -0.000019412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279740 RMS 0.000084983 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 = 0.000000146 at pt 25 Maximum DWI gradient std dev = 0.262278823 at pt 272 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 11.94876 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.817715 -1.071046 0.064928 2 6 0 1.586109 -1.391565 0.636531 3 6 0 0.535814 -0.459065 0.623733 4 6 0 0.728583 0.800472 0.024940 5 6 0 1.968990 1.109089 -0.554091 6 6 0 3.010607 0.180779 -0.530791 7 1 0 3.628379 -1.798237 0.076939 8 1 0 1.436529 -2.370506 1.088145 9 1 0 2.120915 2.077604 -1.029499 10 1 0 3.969956 0.427286 -0.981856 11 8 0 -1.807633 -0.980224 -1.247578 12 8 0 -1.700737 1.336060 -0.043838 13 16 0 -2.085135 -0.290318 0.007369 14 6 0 -0.357115 1.836331 0.001633 15 1 0 -0.286403 2.494445 -0.890237 16 1 0 -0.329435 2.459321 0.921477 17 6 0 -0.788559 -0.801671 1.202560 18 1 0 -0.961683 -0.269742 2.156675 19 1 0 -0.889816 -1.878483 1.423872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395105 0.000000 3 C 2.427727 1.404578 0.000000 4 C 2.805112 2.431958 1.407887 0.000000 5 C 2.420022 2.795970 2.429068 1.403258 0.000000 6 C 1.399697 2.421590 2.804804 2.429093 1.395445 7 H 1.089095 2.156246 3.414136 3.894202 3.406511 8 H 2.154820 1.088419 2.163463 3.418581 3.884332 9 H 3.405480 3.885461 3.417662 2.163677 1.089549 10 H 2.160651 3.407363 3.893182 3.414588 2.156781 11 O 4.808822 3.903403 3.043872 3.350010 4.371388 12 O 5.120782 4.325066 2.944535 2.488610 3.711977 13 S 4.964956 3.884149 2.697731 3.017803 4.325448 14 C 4.305391 3.820801 2.540310 1.500762 2.499695 15 H 4.822926 4.575849 3.419265 2.176532 2.668146 16 H 4.806425 4.310431 3.058477 2.162165 3.046832 17 C 3.791040 2.511456 1.485390 2.501073 3.786938 18 H 4.393330 3.171839 2.151337 2.923465 4.223538 19 H 4.030443 2.643331 2.165038 3.428268 4.583742 6 7 8 9 10 6 C 0.000000 7 H 2.160436 0.000000 8 H 3.407012 2.480774 0.000000 9 H 2.153650 4.303347 4.973780 0.000000 10 H 1.088383 2.488107 4.304742 2.478865 0.000000 11 O 5.007709 5.654531 4.232384 4.983108 5.952498 12 O 4.875301 6.183679 4.986227 4.015774 5.819151 13 S 5.145690 5.909560 4.230529 4.936902 6.177188 14 C 3.790234 5.394434 4.700547 2.694824 4.655771 15 H 4.043826 5.889658 5.527228 2.447106 4.732667 16 H 4.296128 5.874039 5.145254 3.155350 5.122168 17 C 4.289915 4.665781 2.724950 4.662333 5.378241 18 H 4.817107 5.265954 3.362497 5.016388 5.887044 19 H 4.824372 4.715374 2.401391 5.543839 5.892494 11 12 13 14 15 11 O 0.000000 12 O 2.612583 0.000000 13 S 1.458722 1.671971 0.000000 14 C 3.405512 1.434455 2.740204 0.000000 15 H 3.809877 2.014595 3.434536 1.110652 0.000000 16 H 4.326700 2.018419 3.388006 1.111303 1.812565 17 C 2.659618 2.637323 1.836048 2.930430 3.936539 18 H 3.579016 2.822598 2.425300 3.073312 4.168981 19 H 2.964102 3.625611 2.440807 4.013275 4.984146 16 17 18 19 16 H 0.000000 17 C 3.305127 0.000000 18 H 3.061574 1.106009 0.000000 19 H 4.402609 1.103973 1.769241 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9720859 0.7881635 0.6593786 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5167800827 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 IRC.chk" B after Tr= 0.000322 -0.000240 -0.000569 Rot= 1.000000 0.000290 0.000062 -0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772089303438E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=6.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=7.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.14D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.82D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.01D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-09 Max=5.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059176 0.000034422 0.000099065 2 6 0.000042446 0.000026503 0.000033397 3 6 0.000020420 -0.000043097 -0.000045520 4 6 -0.000026757 -0.000000645 -0.000070500 5 6 0.000027773 -0.000038269 -0.000018075 6 6 0.000034295 0.000034321 0.000064150 7 1 -0.000002589 0.000013908 0.000014358 8 1 0.000003335 0.000005362 0.000004444 9 1 0.000001881 -0.000005784 -0.000002736 10 1 -0.000000991 0.000004989 0.000011020 11 8 -0.000108972 0.000198398 -0.000022747 12 8 0.000216867 0.000118016 0.000249350 13 16 -0.000074140 -0.000019885 0.000052290 14 6 -0.000134340 0.000024529 -0.000184883 15 1 -0.000058503 -0.000153881 0.000127363 16 1 -0.000021076 -0.000099194 -0.000211190 17 6 0.000014308 -0.000083744 -0.000065954 18 1 0.000004863 -0.000022297 -0.000015803 19 1 0.000002005 0.000006348 -0.000018031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249350 RMS 0.000082196 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 = 0.000000164 at pt 27 Maximum DWI gradient std dev = 0.300812131 at pt 359 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 12.21449 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001396 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005408 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.07180 -12.21449 2 -0.07176 -11.94876 3 -0.07172 -11.68304 4 -0.07167 -11.41733 5 -0.07161 -11.15161 6 -0.07155 -10.88589 7 -0.07147 -10.62017 8 -0.07138 -10.35444 9 -0.07127 -10.08870 10 -0.07115 -9.82297 11 -0.07101 -9.55723 12 -0.07085 -9.29149 13 -0.07067 -9.02576 14 -0.07047 -8.76004 15 -0.07024 -8.49432 16 -0.06999 -8.22861 17 -0.06971 -7.96291 18 -0.06941 -7.69722 19 -0.06907 -7.43155 20 -0.06870 -7.16591 21 -0.06828 -6.90029 22 -0.06783 -6.63470 23 -0.06732 -6.36912 24 -0.06676 -6.10356 25 -0.06613 -5.83802 26 -0.06542 -5.57250 27 -0.06461 -5.30705 28 -0.06369 -5.04176 29 -0.06262 -4.77685 30 -0.06130 -4.51233 31 -0.05962 -4.24784 32 -0.05740 -3.98353 33 -0.05443 -3.71901 34 -0.05052 -3.45384 35 -0.04569 -3.18831 36 -0.04013 -2.92266 37 -0.03410 -2.65695 38 -0.02790 -2.39123 39 -0.02183 -2.12551 40 -0.01619 -1.85978 41 -0.01124 -1.59406 42 -0.00720 -1.32835 43 -0.00415 -1.06265 44 -0.00206 -0.79696 45 -0.00080 -0.53130 46 -0.00017 -0.26568 47 0.00000 0.00000 48 -0.00013 0.26568 49 -0.00044 0.53134 50 -0.00087 0.79703 51 -0.00135 1.06273 52 -0.00185 1.32844 53 -0.00235 1.59414 54 -0.00282 1.85986 55 -0.00327 2.12557 56 -0.00369 2.39128 57 -0.00407 2.65699 58 -0.00442 2.92270 59 -0.00474 3.18841 60 -0.00503 3.45413 61 -0.00529 3.71984 62 -0.00553 3.98555 63 -0.00574 4.25126 64 -0.00594 4.51697 65 -0.00611 4.78268 66 -0.00627 5.04839 67 -0.00642 5.31411 68 -0.00655 5.57982 69 -0.00667 5.84553 70 -0.00679 6.11124 71 -0.00689 6.37695 72 -0.00698 6.64266 73 -0.00706 6.90836 74 -0.00714 7.17405 75 -0.00721 7.43974 76 -0.00727 7.70541 77 -0.00733 7.97107 78 -0.00739 8.23671 79 -0.00744 8.50234 80 -0.00748 8.76795 81 -0.00753 9.03356 82 -0.00757 9.29916 83 -0.00761 9.56477 84 -0.00765 9.83039 -------------------------------------------------------------------------- Total number of points: 83 Total number of gradient calculations: 84 Total number of Hessian calculations: 84 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.817715 -1.071046 0.064928 2 6 0 1.586109 -1.391565 0.636531 3 6 0 0.535814 -0.459065 0.623733 4 6 0 0.728583 0.800472 0.024940 5 6 0 1.968990 1.109089 -0.554091 6 6 0 3.010607 0.180779 -0.530791 7 1 0 3.628379 -1.798237 0.076939 8 1 0 1.436529 -2.370506 1.088145 9 1 0 2.120915 2.077604 -1.029499 10 1 0 3.969956 0.427286 -0.981856 11 8 0 -1.807633 -0.980224 -1.247578 12 8 0 -1.700737 1.336060 -0.043838 13 16 0 -2.085135 -0.290318 0.007369 14 6 0 -0.357115 1.836331 0.001633 15 1 0 -0.286403 2.494445 -0.890237 16 1 0 -0.329435 2.459321 0.921477 17 6 0 -0.788559 -0.801671 1.202560 18 1 0 -0.961683 -0.269742 2.156675 19 1 0 -0.889816 -1.878483 1.423872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395105 0.000000 3 C 2.427727 1.404578 0.000000 4 C 2.805112 2.431958 1.407887 0.000000 5 C 2.420022 2.795970 2.429068 1.403258 0.000000 6 C 1.399697 2.421590 2.804804 2.429093 1.395445 7 H 1.089095 2.156246 3.414136 3.894202 3.406511 8 H 2.154820 1.088419 2.163463 3.418581 3.884332 9 H 3.405480 3.885461 3.417662 2.163677 1.089549 10 H 2.160651 3.407363 3.893182 3.414588 2.156781 11 O 4.808822 3.903403 3.043872 3.350010 4.371388 12 O 5.120782 4.325066 2.944535 2.488610 3.711977 13 S 4.964956 3.884149 2.697731 3.017803 4.325448 14 C 4.305391 3.820801 2.540310 1.500762 2.499695 15 H 4.822926 4.575849 3.419265 2.176532 2.668146 16 H 4.806425 4.310431 3.058477 2.162165 3.046832 17 C 3.791040 2.511456 1.485390 2.501073 3.786938 18 H 4.393330 3.171839 2.151337 2.923465 4.223538 19 H 4.030443 2.643331 2.165038 3.428268 4.583742 6 7 8 9 10 6 C 0.000000 7 H 2.160436 0.000000 8 H 3.407012 2.480774 0.000000 9 H 2.153650 4.303347 4.973780 0.000000 10 H 1.088383 2.488107 4.304742 2.478865 0.000000 11 O 5.007709 5.654531 4.232384 4.983108 5.952498 12 O 4.875301 6.183679 4.986227 4.015774 5.819151 13 S 5.145690 5.909560 4.230529 4.936902 6.177188 14 C 3.790234 5.394434 4.700547 2.694824 4.655771 15 H 4.043826 5.889658 5.527228 2.447106 4.732667 16 H 4.296128 5.874039 5.145254 3.155350 5.122168 17 C 4.289915 4.665781 2.724950 4.662333 5.378241 18 H 4.817107 5.265954 3.362497 5.016388 5.887044 19 H 4.824372 4.715374 2.401391 5.543839 5.892494 11 12 13 14 15 11 O 0.000000 12 O 2.612583 0.000000 13 S 1.458722 1.671971 0.000000 14 C 3.405512 1.434455 2.740204 0.000000 15 H 3.809877 2.014595 3.434536 1.110652 0.000000 16 H 4.326700 2.018419 3.388006 1.111303 1.812565 17 C 2.659618 2.637323 1.836048 2.930430 3.936539 18 H 3.579016 2.822598 2.425300 3.073312 4.168981 19 H 2.964102 3.625611 2.440807 4.013275 4.984146 16 17 18 19 16 H 0.000000 17 C 3.305127 0.000000 18 H 3.061574 1.106009 0.000000 19 H 4.402609 1.103973 1.769241 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9720859 0.7881635 0.6593786 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16061 -1.10338 -1.06661 -0.99937 -0.98192 Alpha occ. eigenvalues -- -0.92023 -0.86486 -0.80820 -0.78447 -0.70461 Alpha occ. eigenvalues -- -0.64915 -0.61400 -0.60553 -0.57989 -0.56725 Alpha occ. eigenvalues -- -0.54735 -0.52823 -0.52636 -0.51490 -0.49034 Alpha occ. eigenvalues -- -0.47702 -0.46810 -0.44766 -0.43997 -0.40669 Alpha occ. eigenvalues -- -0.39822 -0.35930 -0.35157 -0.32350 Alpha virt. eigenvalues -- 0.00063 0.00461 0.01189 0.03006 0.05317 Alpha virt. eigenvalues -- 0.09012 0.11516 0.12388 0.13862 0.16081 Alpha virt. eigenvalues -- 0.16983 0.17444 0.17879 0.18103 0.18814 Alpha virt. eigenvalues -- 0.19308 0.20037 0.20229 0.20957 0.21105 Alpha virt. eigenvalues -- 0.21653 0.22071 0.22261 0.22379 0.22715 Alpha virt. eigenvalues -- 0.23756 0.24178 0.27440 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111150 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.194253 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.899500 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.111326 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125196 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164447 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854430 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846205 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852885 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850090 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.675153 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.585866 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.777252 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.010966 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.853551 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.860758 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.609073 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.807119 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 O 0.000000 13 S 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.810779 Mulliken charges: 1 1 C -0.111150 2 C -0.194253 3 C 0.100500 4 C -0.111326 5 C -0.125196 6 C -0.164447 7 H 0.145570 8 H 0.153795 9 H 0.147115 10 H 0.149910 11 O -0.675153 12 O -0.585866 13 S 1.222748 14 C -0.010966 15 H 0.146449 16 H 0.139242 17 C -0.609073 18 H 0.192881 19 H 0.189221 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034420 2 C -0.040458 3 C 0.100500 4 C -0.111326 5 C 0.021919 6 C -0.014538 11 O -0.675153 12 O -0.585866 13 S 1.222748 14 C 0.274724 17 C -0.226970 APT charges: 1 1 C -0.111150 2 C -0.194253 3 C 0.100500 4 C -0.111326 5 C -0.125196 6 C -0.164447 7 H 0.145570 8 H 0.153795 9 H 0.147115 10 H 0.149910 11 O -0.675153 12 O -0.585866 13 S 1.222748 14 C -0.010966 15 H 0.146449 16 H 0.139242 17 C -0.609073 18 H 0.192881 19 H 0.189221 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.034420 2 C -0.040458 3 C 0.100500 4 C -0.111326 5 C 0.021919 6 C -0.014538 11 O -0.675153 12 O -0.585866 13 S 1.222748 14 C 0.274724 17 C -0.226970 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7460 Y= 0.9017 Z= 3.7644 Tot= 3.9421 N-N= 3.445167800827D+02 E-N=-6.173555650358D+02 KE=-3.445379379184D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.261 -2.018 97.431 -11.229 -8.922 52.369 This type of calculation cannot be archived. THE TRULY SUCCESSFUL PERFORMANCE OF RESEARCHES IN INORGANIC CHEMISTRY IS POSSIBLE ONLY TO ONE WHO IS NOT ONLY A THEORETICAL CHEMIST, BUT ALSO AN ACCOMPLISHED ANALYST AND, MOREOVER, NOT MERELY A PRACTICALLY TRAINED, MECHANICAL WORKER, BUT A THINKING CREATIVE ARTIST. -- CLEMENS WINKLER, BER. 33, 1697(1900) Job cpu time: 0 days 0 hours 49 minutes 14.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 16:00:54 2017.