Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1840. 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 15-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.51574 -1.1708 -0.23115 C -1.42794 -1.40191 0.54129 C -0.48966 -0.33526 0.88064 C -0.7626 0.9985 0.35236 C -1.93573 1.17375 -0.49829 C -2.77863 0.14924 -0.7668 H 0.90993 -1.62737 1.87086 H -3.21986 -1.966 -0.47654 H -1.21502 -2.39388 0.93863 C 0.67841 -0.6208 1.54609 C 0.12958 2.02177 0.52469 H -2.10972 2.17195 -0.90108 H -3.66169 0.27952 -1.38855 H 0.88678 2.04182 1.30089 O 1.8169 -1.38195 -1.15901 O 1.76727 1.13229 -0.44884 S 2.06542 -0.27965 -0.28936 H 1.24504 0.12913 2.08551 H 0.05828 2.9495 -0.03004 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515744 -1.170795 -0.231154 2 6 0 -1.427938 -1.401909 0.541287 3 6 0 -0.489656 -0.335255 0.880640 4 6 0 -0.762599 0.998503 0.352355 5 6 0 -1.935728 1.173749 -0.498293 6 6 0 -2.778633 0.149240 -0.766796 7 1 0 0.909931 -1.627370 1.870855 8 1 0 -3.219863 -1.965998 -0.476542 9 1 0 -1.215017 -2.393881 0.938634 10 6 0 0.678407 -0.620803 1.546085 11 6 0 0.129575 2.021767 0.524689 12 1 0 -2.109722 2.171948 -0.901076 13 1 0 -3.661691 0.279521 -1.388551 14 1 0 0.886778 2.041824 1.300888 15 8 0 1.816899 -1.381953 -1.159013 16 8 0 1.767274 1.132287 -0.448836 17 16 0 2.065423 -0.279646 -0.289360 18 1 0 1.245042 0.129134 2.085511 19 1 0 0.058281 2.949499 -0.030040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354031 0.000000 3 C 2.457488 1.460577 0.000000 4 C 2.849536 2.498069 1.460306 0.000000 5 C 2.429952 2.823578 2.503932 1.459639 0.000000 6 C 1.448625 2.437524 2.861502 2.457263 1.353588 7 H 4.045016 2.698929 2.146842 3.463872 4.642941 8 H 1.090113 2.136625 3.457643 3.938716 3.392269 9 H 2.134534 1.089600 2.183450 3.472272 3.913076 10 C 3.696440 2.460982 1.374309 2.474599 3.772744 11 C 4.214435 3.761340 2.462864 1.368482 2.455830 12 H 3.433305 3.913783 3.476376 2.182385 1.090371 13 H 2.180867 3.397224 3.948289 3.457228 2.138025 14 H 4.923945 4.218317 2.778792 2.169949 3.457911 15 O 4.435911 3.663384 3.252070 3.821598 4.588069 16 O 4.867835 4.196650 3.002485 2.657078 3.703564 17 S 4.667400 3.762050 2.810769 3.169096 4.262067 18 H 4.604374 3.445801 2.162533 2.791103 4.229014 19 H 4.862394 4.633575 3.452417 2.150920 2.710834 6 7 8 9 10 6 C 0.000000 7 H 4.870221 0.000000 8 H 2.180175 4.762367 0.000000 9 H 3.438146 2.443763 2.491027 0.000000 10 C 4.230072 1.082708 4.593156 2.664180 0.000000 11 C 3.692149 3.967029 5.303156 4.634353 2.885766 12 H 2.134671 5.588982 4.305257 5.003181 4.643460 13 H 1.087816 5.929561 2.463601 4.306865 5.315931 14 H 4.614372 3.713271 6.007195 4.921814 2.682000 15 O 4.859763 3.172211 5.116234 3.823171 3.032007 16 O 4.661840 3.705632 5.871258 4.822136 2.870308 17 S 4.886386 2.796078 5.550952 4.091362 2.325739 18 H 4.932142 1.801023 5.557794 3.705782 1.083726 19 H 4.053682 5.028562 5.925175 5.577753 3.951681 11 12 13 14 15 11 C 0.000000 12 H 2.658912 0.000000 13 H 4.590164 2.495500 0.000000 14 H 1.084548 3.720832 5.570221 0.000000 15 O 4.155385 5.302367 5.729584 4.317231 0.000000 16 O 2.102614 4.039370 5.575297 2.159645 2.613086 17 S 3.115555 4.880199 5.858389 3.050789 1.425883 18 H 2.694901 4.934291 6.013963 2.098182 3.624547 19 H 1.083279 2.462423 4.776246 1.811533 4.809240 16 17 18 19 16 O 0.000000 17 S 1.451854 0.000000 18 H 2.775240 2.545612 0.000000 19 H 2.529487 3.810937 3.720002 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6576116 0.8107810 0.6888956 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0658479567 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.540826086080E-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=7.67D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.80D-06 Max=9.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.33D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.46D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=4.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16686 -1.09743 -1.08153 -1.01589 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84633 -0.77304 -0.74641 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61061 -0.59127 -0.56411 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45413 -0.43961 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37826 -0.34187 -0.31061 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03183 0.04513 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15867 Alpha virt. eigenvalues -- 0.16929 0.18168 0.18730 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20816 0.21282 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28456 0.29399 Alpha virt. eigenvalues -- 0.30003 0.30518 0.33596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058275 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243040 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808398 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142028 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079238 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209084 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 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 0.826404 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857456 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838215 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.529683 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101338 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856489 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846396 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.848870 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.621920 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.645455 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.808448 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826673 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.852591 Mulliken charges: 1 1 C -0.058275 2 C -0.243040 3 C 0.191602 4 C -0.142028 5 C -0.079238 6 C -0.209084 7 H 0.173596 8 H 0.142544 9 H 0.161785 10 C -0.529683 11 C -0.101338 12 H 0.143511 13 H 0.153604 14 H 0.151130 15 O -0.621920 16 O -0.645455 17 S 1.191552 18 H 0.173327 19 H 0.147409 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084269 2 C -0.081255 3 C 0.191602 4 C -0.142028 5 C 0.064273 6 C -0.055480 10 C -0.182760 11 C 0.197202 15 O -0.621920 16 O -0.645455 17 S 1.191552 APT charges: 1 1 C -0.058275 2 C -0.243040 3 C 0.191602 4 C -0.142028 5 C -0.079238 6 C -0.209084 7 H 0.173596 8 H 0.142544 9 H 0.161785 10 C -0.529683 11 C -0.101338 12 H 0.143511 13 H 0.153604 14 H 0.151130 15 O -0.621920 16 O -0.645455 17 S 1.191552 18 H 0.173327 19 H 0.147409 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.084269 2 C -0.081255 3 C 0.191602 4 C -0.142028 5 C 0.064273 6 C -0.055480 10 C -0.182760 11 C 0.197202 15 O -0.621920 16 O -0.645455 17 S 1.191552 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4334 Y= 1.3985 Z= 2.4961 Tot= 2.8939 N-N= 3.410658479567D+02 E-N=-6.107118434876D+02 KE=-3.438857579026D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.501 5.268 124.268 19.013 1.584 50.917 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000643 0.000001369 -0.000004384 2 6 0.000003680 0.000000564 0.000000861 3 6 -0.000009224 0.000000875 -0.000014021 4 6 -0.000006112 -0.000004547 0.000012664 5 6 0.000003295 0.000001492 0.000000824 6 6 0.000000013 -0.000002230 0.000001846 7 1 -0.000000929 0.000001265 0.000001463 8 1 -0.000000205 0.000000128 0.000000423 9 1 -0.000001924 0.000000535 0.000002730 10 6 0.000017883 0.000006163 -0.000013217 11 6 0.000019015 -0.000010337 -0.000006172 12 1 -0.000000035 0.000000324 -0.000000236 13 1 -0.000000215 -0.000000088 -0.000000061 14 1 -0.000004886 0.000002318 0.000002855 15 8 -0.000001427 -0.000000572 -0.000000221 16 8 -0.000017288 0.000022717 0.000003240 17 16 -0.000001182 -0.000018133 0.000013679 18 1 -0.000001437 -0.000000624 0.000001029 19 1 0.000001620 -0.000001219 -0.000003301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022717 RMS 0.000007274 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 -2.557731 -1.160216 -0.210898 2 6 0 -1.468762 -1.391556 0.562147 3 6 0 -0.531078 -0.325769 0.897278 4 6 0 -0.802408 1.003863 0.369978 5 6 0 -1.974543 1.182778 -0.477562 6 6 0 -2.819924 0.158363 -0.745756 7 1 0 0.876535 -1.619249 1.877794 8 1 0 -3.261575 -1.956043 -0.455273 9 1 0 -1.256537 -2.383550 0.959596 10 6 0 0.648436 -0.611890 1.552286 11 6 0 0.105013 2.022161 0.532956 12 1 0 -2.148577 2.181058 -0.879959 13 1 0 -3.703280 0.290748 -1.366526 14 1 0 0.842694 2.051238 1.328536 15 8 0 1.773567 -1.370020 -1.138075 16 8 0 1.709907 1.146771 -0.421161 17 16 0 2.019292 -0.269625 -0.262560 18 1 0 1.201892 0.136249 2.108517 19 1 0 0.039992 2.945180 -0.031113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355349 0.000000 3 C 2.455948 1.458583 0.000000 4 C 2.846368 2.493790 1.455880 0.000000 5 C 2.429164 2.822056 2.499898 1.457476 0.000000 6 C 1.446882 2.436904 2.858804 2.455627 1.354999 7 H 4.045681 2.698738 2.148459 3.460213 4.639796 8 H 1.090164 2.137281 3.455836 3.935681 3.392513 9 H 2.135348 1.089522 2.182805 3.468206 3.911477 10 C 3.699863 2.463895 1.379185 2.472541 3.771092 11 C 4.215572 3.759132 2.459698 1.373646 2.459728 12 H 3.432078 3.912210 3.472616 2.181812 1.090310 13 H 2.180149 3.397498 3.945601 3.455291 2.138809 14 H 4.924041 4.216990 2.779100 2.173060 3.457317 15 O 4.434391 3.661136 3.247231 3.813816 4.582727 16 O 4.855835 4.184965 2.988088 2.637812 3.685058 17 S 4.663150 3.755714 2.802278 3.159726 4.255164 18 H 4.603833 3.443522 2.164197 2.791504 4.227620 19 H 4.861560 4.629857 3.447774 2.153886 2.713620 6 7 8 9 10 6 C 0.000000 7 H 4.868956 0.000000 8 H 2.179484 4.762415 0.000000 9 H 3.437111 2.444840 2.490943 0.000000 10 C 4.231289 1.082939 4.596219 2.668142 0.000000 11 C 3.696499 3.957739 5.304396 4.630996 2.876207 12 H 2.135419 5.585592 4.305198 5.001535 4.641084 13 H 1.087749 5.928609 2.464458 4.306886 5.317109 14 H 4.615239 3.711510 6.007105 4.920390 2.679562 15 O 4.856957 3.156302 5.114910 3.822171 3.013092 16 O 4.647761 3.691959 5.860397 4.813465 2.848526 17 S 4.882076 2.776417 5.546955 4.085756 2.300013 18 H 4.931772 1.800240 5.556370 3.703145 1.084167 19 H 4.056623 5.017743 5.924716 5.572958 3.940825 11 12 13 14 15 11 C 0.000000 12 H 2.664629 0.000000 13 H 4.594444 2.495420 0.000000 14 H 1.085341 3.720485 5.570328 0.000000 15 O 4.133196 5.297169 5.727669 4.319225 0.000000 16 O 2.062118 4.020963 5.561392 2.152105 2.617682 17 S 3.090241 4.874235 5.854962 3.049980 1.427507 18 H 2.691134 4.933344 6.013361 2.098709 3.624364 19 H 1.083682 2.468656 4.779270 1.814416 4.780335 16 17 18 19 16 O 0.000000 17 S 1.458441 0.000000 18 H 2.771011 2.540646 0.000000 19 H 2.484960 3.782350 3.717274 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6664245 0.8141443 0.6909982 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4315075298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\IRC.chk" B after Tr= -0.078131 0.017438 0.037565 Rot= 1.000000 0.000027 -0.000017 0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.558278317214E-02 A.U. after 15 cycles NFock= 14 Conv=0.70D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=9.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.16D-04 Max=4.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.76D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.36D-06 Max=9.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.28D-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=3.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.96D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000148456 0.000237780 -0.000066373 2 6 0.000205161 0.000173765 0.000191215 3 6 -0.000361587 0.000148532 -0.000578792 4 6 -0.000165834 -0.000779320 -0.000274097 5 6 0.000411898 0.000045076 0.000200816 6 6 -0.000026291 -0.000193225 0.000128435 7 1 0.000039841 -0.000007222 -0.000071625 8 1 0.000001442 0.000005671 0.000008038 9 1 0.000000084 0.000008815 0.000007740 10 6 0.001621003 0.000019935 -0.001435008 11 6 0.002433288 -0.000883215 -0.001291204 12 1 0.000022979 -0.000003434 0.000007057 13 1 0.000003078 0.000014376 0.000013747 14 1 -0.000192900 0.000066321 0.000009777 15 8 -0.000263087 0.000301038 0.000124863 16 8 -0.002435816 0.001302506 0.001143918 17 16 -0.001205075 -0.000245961 0.001960065 18 1 -0.000098818 -0.000089993 0.000044435 19 1 0.000159091 -0.000121444 -0.000123008 ------------------------------------------------------------------- Cartesian Forces: Max 0.002435816 RMS 0.000717019 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 = 0.000003079 at pt 43 Maximum DWI gradient std dev = 0.071227680 at pt 42 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 0.26572 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.558380 -1.158859 -0.210968 2 6 0 -1.468015 -1.390271 0.563193 3 6 0 -0.531926 -0.325183 0.893715 4 6 0 -0.801636 0.999459 0.367855 5 6 0 -1.972074 1.182592 -0.476284 6 6 0 -2.819880 0.157731 -0.744783 7 1 0 0.882701 -1.619583 1.867235 8 1 0 -3.261409 -1.955731 -0.454516 9 1 0 -1.256366 -2.382389 0.960379 10 6 0 0.660161 -0.611635 1.538857 11 6 0 0.123014 2.013002 0.521234 12 1 0 -2.146353 2.180772 -0.878610 13 1 0 -3.703105 0.292398 -1.365127 14 1 0 0.837578 2.053266 1.337940 15 8 0 1.771839 -1.368139 -1.137351 16 8 0 1.694268 1.153410 -0.413296 17 16 0 2.015218 -0.269471 -0.256171 18 1 0 1.198097 0.134092 2.113738 19 1 0 0.060760 2.932454 -0.049724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357119 0.000000 3 C 2.453947 1.455995 0.000000 4 C 2.842450 2.488579 1.450499 0.000000 5 C 2.428279 2.820321 2.494856 1.454660 0.000000 6 C 1.444559 2.436114 2.855278 2.453523 1.356910 7 H 4.046262 2.697958 2.150438 3.456084 4.636163 8 H 1.090216 2.138163 3.453476 3.931912 3.392923 9 H 2.136427 1.089426 2.182053 3.463345 3.909645 10 C 3.704099 2.467251 1.385401 2.470570 3.769443 11 C 4.217428 3.757047 2.456583 1.380497 2.464552 12 H 3.430546 3.910407 3.468042 2.181155 1.090231 13 H 2.179134 3.397856 3.942100 3.452780 2.139849 14 H 4.924367 4.215915 2.780269 2.176832 3.455956 15 O 4.433146 3.659098 3.243505 3.807091 4.578223 16 O 4.844846 4.174192 2.974971 2.619815 3.666999 17 S 4.659490 3.749728 2.795225 3.151865 4.249168 18 H 4.602944 3.440352 2.166187 2.792113 4.225819 19 H 4.860529 4.625881 3.442899 2.157445 2.715951 6 7 8 9 10 6 C 0.000000 7 H 4.867298 0.000000 8 H 2.178515 4.762056 0.000000 9 H 3.435748 2.445377 2.490816 0.000000 10 C 4.232921 1.083198 4.599875 2.672692 0.000000 11 C 3.702088 3.947724 5.306341 4.627635 2.865799 12 H 2.136409 5.581893 4.305098 4.999639 4.638771 13 H 1.087681 5.927349 2.465440 4.306855 5.318693 14 H 4.616036 3.711066 6.007217 4.919572 2.678346 15 O 4.854511 3.143458 5.113230 3.820890 2.995032 16 O 4.634521 3.680890 5.850401 4.805735 2.827660 17 S 4.878464 2.759393 5.543069 4.080156 2.274946 18 H 4.931109 1.798781 5.554321 3.699635 1.084422 19 H 4.059591 5.007131 5.924105 5.568005 3.929814 11 12 13 14 15 11 C 0.000000 12 H 2.671653 0.000000 13 H 4.599785 2.495222 0.000000 14 H 1.085925 3.719300 5.570012 0.000000 15 O 4.111161 5.292820 5.725756 4.325034 0.000000 16 O 2.020169 4.002793 5.547879 2.147204 2.624592 17 S 3.065041 4.869270 5.851897 3.053380 1.429259 18 H 2.687411 4.932381 6.012432 2.101205 3.627045 19 H 1.084094 2.474555 4.781931 1.817149 4.754558 16 17 18 19 16 O 0.000000 17 S 1.467067 0.000000 18 H 2.769674 2.539097 0.000000 19 H 2.442444 3.756973 3.715499 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6746713 0.8172480 0.6928877 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7642323714 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\IRC.chk" B after Tr= 0.000218 -0.000117 -0.000106 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) = -0.621154263825E-02 A.U. after 16 cycles NFock= 15 Conv=0.33D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-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=9.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.48D-04 Max=5.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.10D-05 Max=9.61D-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=9.10D-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=6.79D-09 Max=5.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000293381 0.000487471 -0.000113064 2 6 0.000359867 0.000411144 0.000400108 3 6 -0.000610412 0.000241793 -0.001204495 4 6 -0.000145089 -0.001582074 -0.000677612 5 6 0.000836261 0.000043236 0.000472310 6 6 -0.000044364 -0.000360459 0.000292472 7 1 0.000122029 -0.000007973 -0.000214914 8 1 0.000007090 0.000008660 0.000014639 9 1 0.000005658 0.000023997 0.000013949 10 6 0.003662767 0.000091381 -0.003639006 11 6 0.005686150 -0.002437568 -0.003270416 12 1 0.000051813 -0.000007601 0.000027760 13 1 0.000005899 0.000036432 0.000029507 14 1 -0.000308496 0.000101795 0.000106800 15 8 -0.000647074 0.000670912 0.000282409 16 8 -0.006014822 0.003018750 0.002973311 17 16 -0.002940901 -0.000330056 0.004772182 18 1 -0.000171756 -0.000135292 0.000110243 19 1 0.000438762 -0.000274548 -0.000376184 ------------------------------------------------------------------- Cartesian Forces: Max 0.006014822 RMS 0.001725475 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 = 0.000004415 at pt 68 Maximum DWI gradient std dev = 0.039291485 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 0.53138 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.559179 -1.157400 -0.211210 2 6 0 -1.467171 -1.388895 0.564359 3 6 0 -0.533370 -0.324474 0.890001 4 6 0 -0.801427 0.994740 0.365704 5 6 0 -1.969646 1.182509 -0.474752 6 6 0 -2.819948 0.156797 -0.743816 7 1 0 0.887704 -1.619692 1.858162 8 1 0 -3.261070 -1.955572 -0.454005 9 1 0 -1.256061 -2.381269 0.960907 10 6 0 0.671966 -0.611226 1.525911 11 6 0 0.141641 2.003943 0.509540 12 1 0 -2.144307 2.180428 -0.877312 13 1 0 -3.702813 0.293908 -1.364036 14 1 0 0.830823 2.056635 1.347876 15 8 0 1.770153 -1.366652 -1.136751 16 8 0 1.678767 1.161061 -0.405452 17 16 0 2.011482 -0.269710 -0.250039 18 1 0 1.193115 0.131612 2.120111 19 1 0 0.079468 2.920877 -0.066423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359257 0.000000 3 C 2.451598 1.452935 0.000000 4 C 2.837996 2.482820 1.444668 0.000000 5 C 2.427380 2.818573 2.489265 1.451330 0.000000 6 C 1.441799 2.435261 2.851214 2.451042 1.359225 7 H 4.046853 2.696781 2.152760 3.451934 4.632415 8 H 1.090266 2.139220 3.450678 3.927608 3.393487 9 H 2.137716 1.089323 2.181219 3.458091 3.907792 10 C 3.708934 2.470882 1.392638 2.469026 3.768057 11 C 4.219952 3.755347 2.453959 1.388725 2.470045 12 H 3.428834 3.908580 3.463098 2.180429 1.090139 13 H 2.177889 3.398328 3.938077 3.449812 2.141099 14 H 4.924722 4.215016 2.782149 2.180947 3.453796 15 O 4.432102 3.657122 3.240382 3.800864 4.574119 16 O 4.834582 4.164101 2.962864 2.602635 3.649135 17 S 4.656226 3.743908 2.789079 3.144906 4.243680 18 H 4.601773 3.436485 2.168395 2.793051 4.223833 19 H 4.859605 4.622133 3.438404 2.161646 2.718000 6 7 8 9 10 6 C 0.000000 7 H 4.865479 0.000000 8 H 2.177311 4.761434 0.000000 9 H 3.434182 2.445567 2.490633 0.000000 10 C 4.234971 1.083484 4.603922 2.677606 0.000000 11 C 3.708620 3.937781 5.308919 4.624651 2.855409 12 H 2.137614 5.578245 4.304979 4.997711 4.636831 13 H 1.087623 5.925983 2.466466 4.306801 5.320691 14 H 4.616567 3.712009 6.007343 4.919333 2.678510 15 O 4.852249 3.132452 5.111377 3.819371 2.977659 16 O 4.621848 3.671828 5.841040 4.798777 2.807991 17 S 4.875289 2.744056 5.539272 4.074545 2.250541 18 H 4.930252 1.796930 5.551772 3.695509 1.084656 19 H 4.062710 4.997403 5.923611 5.563434 3.919481 11 12 13 14 15 11 C 0.000000 12 H 2.679564 0.000000 13 H 4.605902 2.494955 0.000000 14 H 1.086534 3.717282 5.569159 0.000000 15 O 4.089406 5.288864 5.723852 4.332968 0.000000 16 O 1.977477 3.984678 5.534640 2.143647 2.632961 17 S 3.040192 4.864898 5.849087 3.059277 1.431006 18 H 2.684243 4.931590 6.011301 2.105545 3.631104 19 H 1.084604 2.480117 4.784393 1.819805 4.731483 16 17 18 19 16 O 0.000000 17 S 1.477146 0.000000 18 H 2.770215 2.539369 0.000000 19 H 2.402010 3.734467 3.714989 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6823844 0.8201750 0.6946168 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0714313357 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\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) = -0.747837419954E-02 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=6.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.42D-05 Max=1.01D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.73D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.72D-06 Max=9.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.47D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.02D-07 Max=7.43D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.60D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.68D-08 Max=4.53D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.56D-09 Max=7.84D-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 -0.000530841 0.000845303 -0.000226807 2 6 0.000578398 0.000763259 0.000710126 3 6 -0.001086546 0.000372687 -0.002080992 4 6 -0.000250635 -0.002689435 -0.001201668 5 6 0.001374014 0.000058770 0.000922174 6 6 -0.000096445 -0.000667960 0.000511962 7 1 0.000197470 -0.000001645 -0.000365388 8 1 0.000019654 0.000007941 0.000017290 9 1 0.000013934 0.000045322 0.000019610 10 6 0.006396930 0.000267383 -0.006529599 11 6 0.010263943 -0.004595227 -0.005992549 12 1 0.000087238 -0.000015608 0.000053885 13 1 0.000014264 0.000062431 0.000040160 14 1 -0.000489364 0.000190160 0.000280432 15 8 -0.001159922 0.000965115 0.000422013 16 8 -0.010836011 0.005835465 0.005457775 17 16 -0.004964203 -0.000784190 0.008381156 18 1 -0.000294235 -0.000189836 0.000244239 19 1 0.000762354 -0.000469933 -0.000663820 ------------------------------------------------------------------- Cartesian Forces: Max 0.010836011 RMS 0.003099262 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004740 at pt 68 Maximum DWI gradient std dev = 0.017310318 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 0.79708 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.560124 -1.155855 -0.211609 2 6 0 -1.466237 -1.387462 0.565639 3 6 0 -0.535312 -0.323770 0.886180 4 6 0 -0.801730 0.989841 0.363505 5 6 0 -1.967255 1.182546 -0.472996 6 6 0 -2.820111 0.155593 -0.742859 7 1 0 0.891837 -1.619620 1.850264 8 1 0 -3.260590 -1.955541 -0.453706 9 1 0 -1.255716 -2.380211 0.961272 10 6 0 0.683759 -0.610691 1.513464 11 6 0 0.160793 1.994986 0.497904 12 1 0 -2.142426 2.180052 -0.876083 13 1 0 -3.702404 0.295295 -1.363244 14 1 0 0.822656 2.061119 1.357912 15 8 0 1.768501 -1.365488 -1.136245 16 8 0 1.663398 1.169603 -0.397649 17 16 0 2.008074 -0.270303 -0.244149 18 1 0 1.187267 0.128887 2.127129 19 1 0 0.096362 2.910375 -0.081403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361743 0.000000 3 C 2.448953 1.449417 0.000000 4 C 2.833146 2.476691 1.438660 0.000000 5 C 2.426507 2.816864 2.483307 1.447521 0.000000 6 C 1.438651 2.434370 2.846729 2.448239 1.361919 7 H 4.047522 2.695306 2.155327 3.447884 4.628615 8 H 1.090303 2.140439 3.447479 3.922895 3.394213 9 H 2.139200 1.089218 2.180268 3.452633 3.905976 10 C 3.714278 2.474718 1.400693 2.467951 3.766908 11 C 4.223103 3.754034 2.451928 1.398152 2.476145 12 H 3.426992 3.906783 3.457964 2.179598 1.090038 13 H 2.176443 3.398926 3.933653 3.446443 2.142545 14 H 4.924990 4.214196 2.784656 2.185203 3.450757 15 O 4.431241 3.655192 3.237736 3.795117 4.570367 16 O 4.824988 4.154651 2.951730 2.586219 3.631458 17 S 4.653353 3.738267 2.783759 3.138822 4.238677 18 H 4.600347 3.432004 2.170744 2.794229 4.221593 19 H 4.858817 4.618634 3.434374 2.166325 2.719789 6 7 8 9 10 6 C 0.000000 7 H 4.863561 0.000000 8 H 2.175895 4.760648 0.000000 9 H 3.432447 2.445566 2.490387 0.000000 10 C 4.237368 1.083821 4.608283 2.682849 0.000000 11 C 3.715999 3.927935 5.312070 4.622072 2.845067 12 H 2.139028 5.574695 4.304861 4.995811 4.635246 13 H 1.087583 5.924575 2.467534 4.306738 5.323034 14 H 4.616711 3.714167 6.007364 4.919590 2.679936 15 O 4.850134 3.122876 5.109382 3.817739 2.960970 16 O 4.609690 3.664448 5.832266 4.792606 2.789533 17 S 4.872522 2.730056 5.535591 4.069039 2.226854 18 H 4.929160 1.794773 5.548782 3.690929 1.084933 19 H 4.065977 4.988484 5.923249 5.559279 3.909800 11 12 13 14 15 11 C 0.000000 12 H 2.688291 0.000000 13 H 4.612712 2.494628 0.000000 14 H 1.087222 3.714377 5.567675 0.000000 15 O 4.067918 5.285252 5.721935 4.342474 0.000000 16 O 1.934191 3.966636 5.521651 2.140945 2.642585 17 S 3.015729 4.861093 5.846524 3.067139 1.432711 18 H 2.681482 4.930863 6.009931 2.111434 3.636014 19 H 1.085212 2.485369 4.786689 1.822187 4.710812 16 17 18 19 16 O 0.000000 17 S 1.488520 0.000000 18 H 2.772056 2.540873 0.000000 19 H 2.363451 3.714544 3.715422 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6895795 0.8229334 0.6961909 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3559922010 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\IRC.chk" B after Tr= 0.000106 -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) = -0.957237995988E-02 A.U. after 16 cycles NFock= 15 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.93D-04 Max=6.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.77D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=8.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.40D-06 Max=2.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.36D-07 Max=8.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.71D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.27D-08 Max=5.53D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.70D-09 Max=9.94D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000881048 0.001318052 -0.000412981 2 6 0.000868887 0.001205588 0.001135167 3 6 -0.001809081 0.000462229 -0.003177424 4 6 -0.000524695 -0.004044194 -0.001896675 5 6 0.002013458 0.000127920 0.001553045 6 6 -0.000189814 -0.001140914 0.000787505 7 1 0.000263916 0.000007851 -0.000515139 8 1 0.000039562 0.000002856 0.000014611 9 1 0.000024353 0.000068507 0.000020809 10 6 0.009720560 0.000509624 -0.009912941 11 6 0.016104496 -0.007258208 -0.009370412 12 1 0.000127075 -0.000026952 0.000081541 13 1 0.000029366 0.000091326 0.000043416 14 1 -0.000752671 0.000341353 0.000499104 15 8 -0.001790930 0.001165691 0.000541952 16 8 -0.016758829 0.009857644 0.008491287 17 16 -0.007112121 -0.001747162 0.012638203 18 1 -0.000466664 -0.000262609 0.000431222 19 1 0.001094180 -0.000678603 -0.000952287 ------------------------------------------------------------------- Cartesian Forces: Max 0.016758829 RMS 0.004801293 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 = 0.000003849 at pt 69 Maximum DWI gradient std dev = 0.009281423 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 1.06281 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.561199 -1.154252 -0.212120 2 6 0 -1.465237 -1.386005 0.567016 3 6 0 -0.537571 -0.323214 0.882326 4 6 0 -0.802389 0.984942 0.361201 5 6 0 -1.964901 1.182703 -0.471064 6 6 0 -2.820348 0.154179 -0.741900 7 1 0 0.895395 -1.619466 1.843158 8 1 0 -3.260001 -1.955613 -0.453569 9 1 0 -1.255374 -2.379240 0.961504 10 6 0 0.695434 -0.610087 1.501476 11 6 0 0.180342 1.986077 0.486307 12 1 0 -2.140674 2.179664 -0.874943 13 1 0 -3.701897 0.296591 -1.362703 14 1 0 0.813339 2.066479 1.367580 15 8 0 1.766863 -1.364564 -1.135805 16 8 0 1.648122 1.178914 -0.389894 17 16 0 2.004944 -0.271190 -0.238443 18 1 0 1.180888 0.125936 2.134335 19 1 0 0.111685 2.900825 -0.094865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364513 0.000000 3 C 2.446121 1.445513 0.000000 4 C 2.828119 2.470448 1.432820 0.000000 5 C 2.425692 2.815233 2.477241 1.443332 0.000000 6 C 1.435206 2.433465 2.842022 2.445231 1.364919 7 H 4.048288 2.693627 2.157975 3.444069 4.624832 8 H 1.090322 2.141781 3.443975 3.917980 3.395087 9 H 2.140834 1.089119 2.179164 3.447214 3.904244 10 C 3.719971 2.478661 1.409235 2.467351 3.765952 11 C 4.226761 3.753049 2.450521 1.408433 2.482748 12 H 3.425079 3.905055 3.452873 2.178627 1.089928 13 H 2.174851 3.399646 3.929030 3.442792 2.144148 14 H 4.925045 4.213367 2.787663 2.189315 3.446780 15 O 4.430525 3.653290 3.235379 3.789758 4.566893 16 O 4.815979 4.145780 2.941460 2.570365 3.613937 17 S 4.650823 3.732791 2.779067 3.133458 4.234098 18 H 4.598690 3.427015 2.173100 2.795583 4.219105 19 H 4.858158 4.615374 3.430869 2.171206 2.721337 6 7 8 9 10 6 C 0.000000 7 H 4.861593 0.000000 8 H 2.174316 4.759755 0.000000 9 H 3.430589 2.445481 2.490064 0.000000 10 C 4.239996 1.084240 4.612819 2.688331 0.000000 11 C 3.724041 3.918199 5.315660 4.619858 2.834776 12 H 2.140618 5.571281 4.304760 4.993986 4.633960 13 H 1.087569 5.923168 2.468647 4.306680 5.325608 14 H 4.616328 3.717405 6.007155 4.920254 2.682506 15 O 4.848119 3.114266 5.107264 3.816044 2.944902 16 O 4.597958 3.658422 5.824001 4.787173 2.772259 17 S 4.870098 2.716986 5.532016 4.063671 2.203857 18 H 4.927821 1.792406 5.545411 3.686030 1.085314 19 H 4.069341 4.980278 5.922999 5.555525 3.900714 11 12 13 14 15 11 C 0.000000 12 H 2.697701 0.000000 13 H 4.620063 2.494252 0.000000 14 H 1.088022 3.710514 5.565457 0.000000 15 O 4.046615 5.281898 5.719988 4.352954 0.000000 16 O 1.890402 3.948639 5.508862 2.138540 2.653255 17 S 2.991603 4.857773 5.844174 3.076350 1.434367 18 H 2.679032 4.930144 6.008326 2.118658 3.641261 19 H 1.085928 2.490324 4.788826 1.824061 4.692198 16 17 18 19 16 O 0.000000 17 S 1.501019 0.000000 18 H 2.774672 2.543001 0.000000 19 H 2.326513 3.696853 3.716522 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6963075 0.8255519 0.6976287 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6228675971 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\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) = -0.126321707427E-01 A.U. after 17 cycles NFock= 16 Conv=0.42D-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=7.08D-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=8.49D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.29D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.53D-07 Max=7.28D-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=9.99D-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 -0.001320917 0.001851568 -0.000639229 2 6 0.001199910 0.001672246 0.001640388 3 6 -0.002630592 0.000381225 -0.004359204 4 6 -0.000882933 -0.005407910 -0.002769313 5 6 0.002688346 0.000267040 0.002300515 6 6 -0.000315825 -0.001721056 0.001103915 7 1 0.000329476 0.000015165 -0.000666468 8 1 0.000064204 -0.000006259 0.000007607 9 1 0.000032339 0.000088468 0.000018117 10 6 0.013250310 0.000762441 -0.013442650 11 6 0.022659332 -0.010221036 -0.013112102 12 1 0.000167062 -0.000038822 0.000106980 13 1 0.000050218 0.000121587 0.000039405 14 1 -0.001071554 0.000536554 0.000706376 15 8 -0.002499784 0.001309703 0.000657902 16 8 -0.023266394 0.014743733 0.011792794 17 16 -0.009195796 -0.003129865 0.017203532 18 1 -0.000658065 -0.000350646 0.000622676 19 1 0.001400663 -0.000874138 -0.001211242 ------------------------------------------------------------------- Cartesian Forces: Max 0.023266394 RMS 0.006680725 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001548 at pt 71 Maximum DWI gradient std dev = 0.005931252 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 1.32855 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.562377 -1.152624 -0.212690 2 6 0 -1.464206 -1.384561 0.568465 3 6 0 -0.539927 -0.322932 0.878508 4 6 0 -0.803204 0.980230 0.358736 5 6 0 -1.962599 1.182969 -0.469011 6 6 0 -2.820638 0.152637 -0.740926 7 1 0 0.898692 -1.619315 1.836438 8 1 0 -3.259332 -1.955761 -0.453545 9 1 0 -1.255079 -2.378374 0.961644 10 6 0 0.706893 -0.609461 1.489847 11 6 0 0.200155 1.977113 0.474703 12 1 0 -2.139019 2.179284 -0.873884 13 1 0 -3.701309 0.297836 -1.362357 14 1 0 0.803182 2.072443 1.376448 15 8 0 1.765216 -1.363784 -1.135401 16 8 0 1.632886 1.188852 -0.382175 17 16 0 2.002022 -0.272299 -0.232846 18 1 0 1.174331 0.122788 2.141288 19 1 0 0.125738 2.892033 -0.107072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367472 0.000000 3 C 2.443237 1.441345 0.000000 4 C 2.823169 2.464375 1.427483 0.000000 5 C 2.424959 2.813710 2.471344 1.438911 0.000000 6 C 1.431586 2.432569 2.837318 2.442172 1.368120 7 H 4.049164 2.691867 2.160524 3.440594 4.621134 8 H 1.090315 2.143188 3.440300 3.913107 3.396083 9 H 2.142558 1.089031 2.177888 3.442080 3.902631 10 C 3.725827 2.482619 1.417884 2.467169 3.765119 11 C 4.230762 3.752298 2.449691 1.419139 2.489732 12 H 3.423159 3.903427 3.448052 2.177495 1.089812 13 H 2.173185 3.400465 3.924431 3.439016 2.145842 14 H 4.924774 4.212453 2.791004 2.192976 3.441864 15 O 4.429904 3.651404 3.233092 3.784657 4.563621 16 O 4.807439 4.137408 2.931882 2.554801 3.596539 17 S 4.648561 3.727461 2.774739 3.128593 4.229870 18 H 4.596833 3.421659 2.175307 2.797024 4.216393 19 H 4.857609 4.612323 3.427897 2.175983 2.722692 6 7 8 9 10 6 C 0.000000 7 H 4.859633 0.000000 8 H 2.172644 4.758822 0.000000 9 H 3.428664 2.445438 2.489657 0.000000 10 C 4.242714 1.084766 4.617385 2.693954 0.000000 11 C 3.732514 3.908525 5.319511 4.617910 2.824477 12 H 2.142331 5.568024 4.304693 4.992271 4.632877 13 H 1.087584 5.921804 2.469814 4.306637 5.328274 14 H 4.615300 3.721530 6.006607 4.921207 2.686027 15 O 4.846154 3.106120 5.105041 3.814337 2.929330 16 O 4.586537 3.653366 5.816140 4.782394 2.756059 17 S 4.867933 2.704390 5.528526 4.058456 2.181446 18 H 4.926238 1.789926 5.541741 3.680952 1.085846 19 H 4.072738 4.972619 5.922824 5.552117 3.892088 11 12 13 14 15 11 C 0.000000 12 H 2.707637 0.000000 13 H 4.627762 2.493833 0.000000 14 H 1.088978 3.705666 5.562438 0.000000 15 O 4.025350 5.278710 5.717988 4.363777 0.000000 16 O 1.846162 3.930650 5.496208 2.135860 2.664735 17 S 2.967694 4.854834 5.841989 3.086237 1.435974 18 H 2.676760 4.929374 6.006499 2.126942 3.646331 19 H 1.086774 2.495023 4.790812 1.825237 4.675182 16 17 18 19 16 O 0.000000 17 S 1.514438 0.000000 18 H 2.777522 2.545129 0.000000 19 H 2.290852 3.680931 3.717981 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7026667 0.8280704 0.6989579 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8787662705 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\IRC.chk" B after Tr= 0.000040 -0.000047 -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) = -0.166883453534E-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=9.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.44D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.60D-06 Max=6.61D-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=5.93D-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 -0.001784725 0.002347678 -0.000840509 2 6 0.001498979 0.002071635 0.002150097 3 6 -0.003284321 0.000032505 -0.005431528 4 6 -0.001127740 -0.006462605 -0.003769174 5 6 0.003289740 0.000461942 0.003046840 6 6 -0.000450082 -0.002279155 0.001431846 7 1 0.000404746 0.000015753 -0.000824158 8 1 0.000088800 -0.000017846 -0.000001149 9 1 0.000032849 0.000100554 0.000014023 10 6 0.016450334 0.000968060 -0.016725009 11 6 0.029020795 -0.013208355 -0.016779551 12 1 0.000202025 -0.000047498 0.000127816 13 1 0.000073979 0.000151435 0.000030937 14 1 -0.001392012 0.000735486 0.000835558 15 8 -0.003226559 0.001463892 0.000787510 16 8 -0.029569563 0.019807301 0.014955364 17 16 -0.011053701 -0.004661008 0.021646814 18 1 -0.000823586 -0.000444095 0.000759310 19 1 0.001650043 -0.001035678 -0.001415038 ------------------------------------------------------------------- Cartesian Forces: Max 0.029569563 RMS 0.008504651 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 = 0.000003323 at pt 27 Maximum DWI gradient std dev = 0.004618313 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 1.59430 # 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 -2.563630 -1.151008 -0.213266 2 6 0 -1.463188 -1.383166 0.569960 3 6 0 -0.542177 -0.323006 0.874774 4 6 0 -0.803970 0.975846 0.356067 5 6 0 -1.960370 1.183327 -0.466886 6 6 0 -2.820959 0.151052 -0.739926 7 1 0 0.902008 -1.619228 1.829740 8 1 0 -3.258617 -1.955965 -0.453590 9 1 0 -1.254874 -2.377621 0.961733 10 6 0 0.718074 -0.608848 1.478447 11 6 0 0.220101 1.967986 0.463044 12 1 0 -2.137439 2.178935 -0.872886 13 1 0 -3.700656 0.299068 -1.362144 14 1 0 0.792507 2.078738 1.384166 15 8 0 1.763534 -1.363056 -1.135000 16 8 0 1.617648 1.199275 -0.374481 17 16 0 1.999232 -0.273561 -0.227274 18 1 0 1.167900 0.119472 2.147621 19 1 0 0.138797 2.883803 -0.118290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370516 0.000000 3 C 2.440429 1.437050 0.000000 4 C 2.818520 2.458711 1.422888 0.000000 5 C 2.424328 2.812317 2.465839 1.434420 0.000000 6 C 1.427919 2.431702 2.832814 2.439207 1.371406 7 H 4.050155 2.690153 2.162828 3.437512 4.617577 8 H 1.090283 2.144602 3.436591 3.908497 3.397172 9 H 2.144305 1.088955 2.176453 3.437425 3.901158 10 C 3.731677 2.486528 1.426310 2.467309 3.764343 11 C 4.234936 3.751682 2.449333 1.429863 2.496981 12 H 3.421295 3.901921 3.443673 2.176209 1.089691 13 H 2.171514 3.401353 3.920047 3.435268 2.147556 14 H 4.924094 4.211397 2.794500 2.195927 3.436057 15 O 4.429324 3.649524 3.230666 3.779659 4.560472 16 O 4.799261 4.129470 2.922810 2.539263 3.579247 17 S 4.646485 3.722251 2.770508 3.123980 4.225919 18 H 4.594804 3.416073 2.177220 2.798449 4.213491 19 H 4.857142 4.609454 3.425423 2.180395 2.723902 6 7 8 9 10 6 C 0.000000 7 H 4.857733 0.000000 8 H 2.170957 4.757919 0.000000 9 H 3.426727 2.445555 2.489160 0.000000 10 C 4.245396 1.085406 4.621857 2.699644 0.000000 11 C 3.741181 3.898841 5.323447 4.616118 2.814089 12 H 2.144105 5.564933 4.304677 4.990687 4.631896 13 H 1.087626 5.920516 2.471041 4.306614 5.330896 14 H 4.613553 3.726322 6.005645 4.922332 2.690269 15 O 4.844191 3.097989 5.102731 3.812666 2.914090 16 O 4.575320 3.648930 5.808594 4.778184 2.740782 17 S 4.865938 2.691844 5.525095 4.053395 2.159460 18 H 4.924421 1.787408 5.537851 3.675818 1.086548 19 H 4.076090 4.965340 5.922685 5.548996 3.883779 11 12 13 14 15 11 C 0.000000 12 H 2.717941 0.000000 13 H 4.635616 2.493375 0.000000 14 H 1.090129 3.699853 5.558593 0.000000 15 O 4.003969 5.275604 5.715910 4.374361 0.000000 16 O 1.801527 3.912649 5.483631 2.132405 2.676791 17 S 2.943871 4.852175 5.839911 3.096165 1.437539 18 H 2.674533 4.928501 6.004460 2.136002 3.650791 19 H 1.087786 2.499501 4.792643 1.825607 4.659322 16 17 18 19 16 O 0.000000 17 S 1.528569 0.000000 18 H 2.780152 2.546707 0.000000 19 H 2.256163 3.666340 3.719534 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7087749 0.8305304 0.7002082 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1305816843 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\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) = -0.216417008957E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=6.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=5.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.81D-06 Max=5.95D-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=2.72D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=5.16D-08 Max=6.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.03D-08 Max=9.51D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.88D-09 Max=1.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002196686 0.002714802 -0.000952607 2 6 0.001692248 0.002325046 0.002583855 3 6 -0.003543873 -0.000577355 -0.006248114 4 6 -0.001071728 -0.007001280 -0.004803985 5 6 0.003721540 0.000678179 0.003673010 6 6 -0.000565325 -0.002681800 0.001741146 7 1 0.000495528 0.000007079 -0.000988033 8 1 0.000108209 -0.000029531 -0.000008489 9 1 0.000022661 0.000102416 0.000011891 10 6 0.018882514 0.001081689 -0.019453960 11 6 0.034270942 -0.015918637 -0.019933529 12 1 0.000227731 -0.000050019 0.000143881 13 1 0.000096940 0.000179230 0.000022365 14 1 -0.001655837 0.000895901 0.000844105 15 8 -0.003913015 0.001696813 0.000945911 16 8 -0.034868419 0.024293173 0.017572172 17 16 -0.012595438 -0.006034776 0.025597453 18 1 -0.000925709 -0.000530975 0.000801587 19 1 0.001817717 -0.001149953 -0.001548659 ------------------------------------------------------------------- Cartesian Forces: Max 0.034868419 RMS 0.010045110 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 = 0.000005457 at pt 28 Maximum DWI gradient std dev = 0.003859491 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 1.86006 # 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 -2.564933 -1.149435 -0.213802 2 6 0 -1.462221 -1.381850 0.571480 3 6 0 -0.544164 -0.323467 0.871133 4 6 0 -0.804517 0.971859 0.353163 5 6 0 -1.958229 1.183761 -0.464724 6 6 0 -2.821296 0.149498 -0.738889 7 1 0 0.905563 -1.619249 1.822781 8 1 0 -3.257887 -1.956208 -0.453666 9 1 0 -1.254797 -2.376986 0.961814 10 6 0 0.728960 -0.608277 1.467141 11 6 0 0.240052 1.958625 0.451297 12 1 0 -2.135919 2.178636 -0.871918 13 1 0 -3.699952 0.300321 -1.362008 14 1 0 0.781603 2.085129 1.390490 15 8 0 1.761791 -1.362295 -1.134575 16 8 0 1.602398 1.210058 -0.366814 17 16 0 1.996502 -0.274919 -0.221641 18 1 0 1.161825 0.116004 2.153079 19 1 0 0.151040 2.875994 -0.128738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373557 0.000000 3 C 2.437788 1.432758 0.000000 4 C 2.814321 2.453607 1.419136 0.000000 5 C 2.423810 2.811068 2.460860 1.429998 0.000000 6 C 1.424312 2.430880 2.828638 2.436443 1.374682 7 H 4.051264 2.688589 2.164808 3.434821 4.614201 8 H 1.090231 2.145979 3.432961 3.904302 3.398329 9 H 2.146022 1.088889 2.174893 3.433361 3.899839 10 C 3.737399 2.490361 1.434290 2.467657 3.763574 11 C 4.239142 3.751126 2.449327 1.440298 2.504385 12 H 3.419536 3.900555 3.439830 2.174802 1.089567 13 H 2.169893 3.402281 3.915996 3.431664 2.149228 14 H 4.922952 4.210162 2.797986 2.197997 3.429426 15 O 4.428732 3.647637 3.227918 3.774596 4.557373 16 O 4.791374 4.121925 2.914093 2.523557 3.562070 17 S 4.644516 3.717136 2.766134 3.119385 4.222172 18 H 4.592623 3.410372 2.178742 2.799765 4.210432 19 H 4.856730 4.606751 3.423391 2.184273 2.724987 6 7 8 9 10 6 C 0.000000 7 H 4.855934 0.000000 8 H 2.169323 4.757107 0.000000 9 H 3.424825 2.445933 2.488575 0.000000 10 C 4.247954 1.086155 4.626161 2.705361 0.000000 11 C 3.749844 3.889095 5.327330 4.614403 2.803561 12 H 2.145889 5.562009 4.304728 4.989252 4.630941 13 H 1.087686 5.919324 2.472333 4.306611 5.333376 14 H 4.611052 3.731576 6.004231 4.923530 2.695010 15 O 4.842186 3.089516 5.100346 3.811069 2.899001 16 O 4.564241 3.644843 5.801306 4.774484 2.726284 17 S 4.864037 2.678998 5.521700 4.048480 2.137703 18 H 4.922382 1.784900 5.533808 3.670718 1.087412 19 H 4.079319 4.958321 5.922545 5.546123 3.875689 11 12 13 14 15 11 C 0.000000 12 H 2.728468 0.000000 13 H 4.643455 2.492881 0.000000 14 H 1.091497 3.693124 5.553928 0.000000 15 O 3.982359 5.272506 5.713724 4.384227 0.000000 16 O 1.756600 3.894648 5.471101 2.127808 2.689212 17 S 2.920048 4.849711 5.837887 3.105603 1.439070 18 H 2.672261 4.927491 6.002223 2.145591 3.654311 19 H 1.089004 2.503758 4.794287 1.825139 4.644278 16 17 18 19 16 O 0.000000 17 S 1.543227 0.000000 18 H 2.782250 2.547312 0.000000 19 H 2.222265 3.652755 3.721010 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7147464 0.8329685 0.7014051 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3842358540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\IRC.chk" B after Tr= 0.000019 -0.000039 -0.000043 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) = -0.272873052970E-01 A.U. after 17 cycles NFock= 16 Conv=0.46D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-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=5.31D-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=5.04D-08 Max=4.87D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.22D-09 Max=7.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002504193 0.002906602 -0.000939829 2 6 0.001741056 0.002394826 0.002889813 3 6 -0.003330757 -0.001344996 -0.006770077 4 6 -0.000640396 -0.007017426 -0.005776868 5 6 0.003941487 0.000880449 0.004103989 6 6 -0.000643661 -0.002850721 0.002012370 7 1 0.000599308 -0.000011657 -0.001150809 8 1 0.000118648 -0.000038779 -0.000011805 9 1 0.000001267 0.000094380 0.000014581 10 6 0.020354876 0.001077479 -0.021473730 11 6 0.037756215 -0.018058800 -0.022241447 12 1 0.000242049 -0.000045350 0.000156721 13 1 0.000115706 0.000203808 0.000017785 14 1 -0.001822615 0.000990617 0.000730044 15 8 -0.004520322 0.002050772 0.001140250 16 8 -0.038557032 0.027622853 0.019332043 17 16 -0.013791881 -0.007042586 0.028832756 18 1 -0.000948332 -0.000602085 0.000743370 19 1 0.001888575 -0.001209387 -0.001609159 ------------------------------------------------------------------- Cartesian Forces: Max 0.038557032 RMS 0.011144787 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 = 0.000006609 at pt 28 Maximum DWI gradient std dev = 0.003241482 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 2.12582 # 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 -2.566271 -1.147920 -0.214261 2 6 0 -1.461333 -1.380637 0.573014 3 6 0 -0.545783 -0.324314 0.867553 4 6 0 -0.804713 0.968267 0.349993 5 6 0 -1.956179 1.184260 -0.462549 6 6 0 -2.821638 0.148030 -0.737796 7 1 0 0.909525 -1.619416 1.815339 8 1 0 -3.257174 -1.956473 -0.453739 9 1 0 -1.254884 -2.376469 0.961926 10 6 0 0.739587 -0.607777 1.455784 11 6 0 0.259872 1.949014 0.439452 12 1 0 -2.134451 2.178405 -0.870941 13 1 0 -3.699207 0.301623 -1.361894 14 1 0 0.770702 2.091435 1.395281 15 8 0 1.759954 -1.361425 -1.134097 16 8 0 1.587162 1.221091 -0.359201 17 16 0 1.993766 -0.276334 -0.215857 18 1 0 1.156263 0.112379 2.157501 19 1 0 0.162546 2.868528 -0.138586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376534 0.000000 3 C 2.435368 1.428566 0.000000 4 C 2.810643 2.449130 1.416220 0.000000 5 C 2.423412 2.809975 2.456458 1.425746 0.000000 6 C 1.420841 2.430118 2.824849 2.433939 1.377880 7 H 4.052498 2.687258 2.166451 3.432485 4.611034 8 H 1.090162 2.147290 3.429489 3.900596 3.399539 9 H 2.147669 1.088832 2.173262 3.429923 3.898684 10 C 3.742927 2.494122 1.441715 2.468107 3.762785 11 C 4.243280 3.750594 2.449566 1.450244 2.511839 12 H 3.417914 3.899343 3.436543 2.173319 1.089445 13 H 2.168360 3.403226 3.912329 3.428275 2.150818 14 H 4.921325 4.208728 2.801335 2.199106 3.422043 15 O 4.428082 3.645722 3.224690 3.769284 4.554243 16 O 4.783746 4.114770 2.905626 2.507577 3.545039 17 S 4.642586 3.712077 2.761411 3.114595 4.218561 18 H 4.590302 3.404630 2.179823 2.800903 4.207242 19 H 4.856339 4.604211 3.421738 2.187531 2.725932 6 7 8 9 10 6 C 0.000000 7 H 4.854271 0.000000 8 H 2.167789 4.756438 0.000000 9 H 3.422991 2.446653 2.487904 0.000000 10 C 4.250337 1.087001 4.630265 2.711104 0.000000 11 C 3.758345 3.879279 5.331062 4.612729 2.792891 12 H 2.147645 5.559256 4.304856 4.987977 4.629962 13 H 1.087758 5.918244 2.473689 4.306627 5.335655 14 H 4.607793 3.737129 6.002351 4.924730 2.700069 15 O 4.840092 3.080416 5.097896 3.809578 2.883855 16 O 4.553275 3.640920 5.794259 4.771273 2.712437 17 S 4.862163 2.665559 5.518318 4.043696 2.115941 18 H 4.920134 1.782434 5.529661 3.665706 1.088417 19 H 4.082342 4.951509 5.922368 5.543485 3.867776 11 12 13 14 15 11 C 0.000000 12 H 2.739074 0.000000 13 H 4.651134 2.492350 0.000000 14 H 1.093088 3.685545 5.548471 0.000000 15 O 3.960468 5.269348 5.711398 4.393018 0.000000 16 O 1.711554 3.876690 5.458618 2.121865 2.701798 17 S 2.896203 4.847376 5.835870 3.114158 1.440575 18 H 2.669914 4.926329 5.999796 2.155527 3.656660 19 H 1.090461 2.507749 4.795688 1.823863 4.629822 16 17 18 19 16 O 0.000000 17 S 1.558255 0.000000 18 H 2.783650 2.546633 0.000000 19 H 2.189120 3.639985 3.722344 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7206849 0.8354155 0.7025680 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6443941850 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\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) = -0.333577816038E-01 A.U. after 17 cycles NFock= 16 Conv=0.42D-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=9.47D-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=6.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.91D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=4.70D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.50D-09 Max=6.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002686669 0.002923983 -0.000797850 2 6 0.001647391 0.002284342 0.003051141 3 6 -0.002700386 -0.002135736 -0.007043297 4 6 0.000117621 -0.006647863 -0.006614079 5 6 0.003959867 0.001043357 0.004316121 6 6 -0.000679787 -0.002772726 0.002238584 7 1 0.000707057 -0.000039746 -0.001301235 8 1 0.000118074 -0.000043456 -0.000009456 9 1 -0.000029617 0.000078690 0.000023815 10 6 0.020888341 0.000945627 -0.022749981 11 6 0.039123989 -0.019360572 -0.023490987 12 1 0.000244761 -0.000034122 0.000168535 13 1 0.000127954 0.000224354 0.000020165 14 1 -0.001877138 0.001011988 0.000523818 15 8 -0.005032460 0.002534848 0.001368188 16 8 -0.040255603 0.029457179 0.020031203 17 16 -0.014634239 -0.007607083 0.031263054 18 1 -0.000895287 -0.000653260 0.000603878 19 1 0.001856132 -0.001209803 -0.001601616 ------------------------------------------------------------------- Cartesian Forces: Max 0.040255603 RMS 0.011722318 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 = 0.000007104 at pt 19 Maximum DWI gradient std dev = 0.002857767 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 2.39159 # 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 -2.567641 -1.146469 -0.214608 2 6 0 -1.460542 -1.379545 0.574559 3 6 0 -0.546962 -0.325533 0.863965 4 6 0 -0.804461 0.965012 0.346511 5 6 0 -1.954209 1.184816 -0.460368 6 6 0 -2.821980 0.146690 -0.736625 7 1 0 0.914033 -1.619774 1.807213 8 1 0 -3.256512 -1.956739 -0.453776 9 1 0 -1.255174 -2.376073 0.962115 10 6 0 0.750039 -0.607382 1.444208 11 6 0 0.279405 1.939199 0.427520 12 1 0 -2.133026 2.178260 -0.869910 13 1 0 -3.698433 0.303009 -1.361746 14 1 0 0.759968 2.097534 1.398489 15 8 0 1.757982 -1.360368 -1.133539 16 8 0 1.572010 1.232279 -0.351702 17 16 0 1.990964 -0.277784 -0.209815 18 1 0 1.151318 0.108567 2.160799 19 1 0 0.173310 2.861377 -0.147978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379412 0.000000 3 C 2.433187 1.424544 0.000000 4 C 2.807492 2.445280 1.414062 0.000000 5 C 2.423136 2.809044 2.452623 1.421720 0.000000 6 C 1.417551 2.429426 2.821452 2.431711 1.380960 7 H 4.053867 2.686216 2.167783 3.430450 4.608086 8 H 1.090083 2.148519 3.426213 3.897389 3.400795 9 H 2.149226 1.088781 2.171615 3.427091 3.897696 10 C 3.748238 2.497838 1.448562 2.468569 3.761960 11 C 4.247275 3.750079 2.449975 1.459578 2.519220 12 H 3.416451 3.898295 3.433789 2.171805 1.089326 13 H 2.166934 3.404177 3.909044 3.425123 2.152297 14 H 4.919210 4.207090 2.804467 2.199251 3.413966 15 O 4.427324 3.643743 3.220818 3.763515 4.550986 16 O 4.776395 4.108036 2.897355 2.491294 3.528212 17 S 4.640638 3.707023 2.756148 3.109412 4.215017 18 H 4.587845 3.398889 2.180452 2.801822 4.203941 19 H 4.855932 4.601842 3.420411 2.190149 2.726679 6 7 8 9 10 6 C 0.000000 7 H 4.852763 0.000000 8 H 2.166388 4.755951 0.000000 9 H 3.421247 2.447782 2.487155 0.000000 10 C 4.252526 1.087935 4.634173 2.716902 0.000000 11 C 3.766552 3.869443 5.334578 4.611105 2.782126 12 H 2.149349 5.556674 4.305067 4.986872 4.628932 13 H 1.087833 5.917283 2.475109 4.306661 5.337705 14 H 4.603787 3.742883 6.000011 4.925889 2.705321 15 O 4.837852 3.070433 5.095379 3.808218 2.868399 16 O 4.542447 3.637039 5.787476 4.768573 2.699126 17 S 4.860262 2.651248 5.514927 4.039016 2.093877 18 H 4.917684 1.780024 5.525437 3.660803 1.089546 19 H 4.085069 4.944912 5.922113 5.541096 3.860047 11 12 13 14 15 11 C 0.000000 12 H 2.749600 0.000000 13 H 4.658518 2.491780 0.000000 14 H 1.094894 3.677168 5.542252 0.000000 15 O 3.938303 5.266054 5.708884 4.400487 0.000000 16 O 1.666658 3.858849 5.446219 2.114532 2.714345 17 S 2.872393 4.845119 5.833825 3.121559 1.442059 18 H 2.667527 4.925012 5.997184 2.165702 3.657659 19 H 1.092184 2.511378 4.796756 1.821863 4.615803 16 17 18 19 16 O 0.000000 17 S 1.573513 0.000000 18 H 2.784308 2.544422 0.000000 19 H 2.156809 3.627950 3.723562 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7266879 0.8378994 0.7037113 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9146902339 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\IRC.chk" B after Tr= 0.000022 -0.000042 -0.000099 Rot= 1.000000 0.000006 0.000012 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) = -0.395581297408E-01 A.U. after 17 cycles NFock= 16 Conv=0.37D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.86D-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=8.39D-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=2.43D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.25D-08 Max=3.66D-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 -0.002746265 0.002795840 -0.000541146 2 6 0.001438140 0.002021613 0.003073230 3 6 -0.001771776 -0.002838327 -0.007146477 4 6 0.001078171 -0.006071801 -0.007269313 5 6 0.003812851 0.001150752 0.004318370 6 6 -0.000676577 -0.002477006 0.002420926 7 1 0.000806899 -0.000076397 -0.001427444 8 1 0.000105726 -0.000041973 -0.000000444 9 1 -0.000067044 0.000058179 0.000040452 10 6 0.020605575 0.000687435 -0.023306731 11 6 0.038223156 -0.019586655 -0.023551697 12 1 0.000236713 -0.000017785 0.000181394 13 1 0.000132130 0.000240343 0.000031282 14 1 -0.001824674 0.000967114 0.000270891 15 8 -0.005450063 0.003133486 0.001619421 16 8 -0.039742815 0.029636322 0.019539495 17 16 -0.015098731 -0.007747135 0.032869356 18 1 -0.000781981 -0.000684897 0.000412661 19 1 0.001720565 -0.001149108 -0.001534227 ------------------------------------------------------------------- Cartesian Forces: Max 0.039742815 RMS 0.011745981 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= -0.0023649436 Current lowest Hessian eigenvalue = 0.0002730888 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007317 at pt 19 Maximum DWI gradient std dev = 0.002620316 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 2.65734 # 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 -2.569051 -1.145075 -0.214806 2 6 0 -1.459861 -1.378589 0.576126 3 6 0 -0.547636 -0.327120 0.860256 4 6 0 -0.803678 0.961996 0.342645 5 6 0 -1.952296 1.185425 -0.458176 6 6 0 -2.822321 0.145514 -0.735336 7 1 0 0.919230 -1.620389 1.798175 8 1 0 -3.255942 -1.956978 -0.453734 9 1 0 -1.255711 -2.375798 0.962435 10 6 0 0.760455 -0.607139 1.432193 11 6 0 0.298445 1.929295 0.415539 12 1 0 -2.131638 2.178222 -0.868762 13 1 0 -3.697642 0.304518 -1.361497 14 1 0 0.749486 2.103365 1.400132 15 8 0 1.755808 -1.359031 -1.132865 16 8 0 1.557067 1.243528 -0.344418 17 16 0 1.988033 -0.279266 -0.203369 18 1 0 1.147060 0.104490 2.162912 19 1 0 0.183244 2.854562 -0.157040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382174 0.000000 3 C 2.431240 1.420730 0.000000 4 C 2.804824 2.442013 1.412550 0.000000 5 C 2.422983 2.808281 2.449312 1.417942 0.000000 6 C 1.414468 2.428811 2.818420 2.429734 1.383899 7 H 4.055382 2.685507 2.168855 3.428657 4.605364 8 H 1.089997 2.149664 3.423147 3.894641 3.402090 9 H 2.150683 1.088733 2.169999 3.424813 3.896881 10 C 3.753344 2.501558 1.454863 2.468970 3.761091 11 C 4.251072 3.749603 2.450517 1.468215 2.526372 12 H 3.415156 3.897420 3.431516 2.170297 1.089214 13 H 2.165627 3.405128 3.906110 3.422193 2.153653 14 H 4.916612 4.205259 2.807356 2.198482 3.405224 15 O 4.426399 3.641643 3.216088 3.757028 4.547471 16 O 4.769389 4.101799 2.889282 2.474759 3.511687 17 S 4.638617 3.701905 2.750128 3.103629 4.211465 18 H 4.585241 3.393147 2.180640 2.802511 4.200539 19 H 4.855467 4.599663 3.419383 2.192147 2.727129 6 7 8 9 10 6 C 0.000000 7 H 4.851423 0.000000 8 H 2.165133 4.755676 0.000000 9 H 3.419607 2.449383 2.486337 0.000000 10 C 4.254523 1.088957 4.637913 2.722822 0.000000 11 C 3.774330 3.859703 5.337829 4.609590 2.771378 12 H 2.150987 5.554259 4.305367 4.985943 4.627832 13 H 1.087909 5.916444 2.476590 4.306714 5.339519 14 H 4.599045 3.748812 5.997222 4.926997 2.710715 15 O 4.835386 3.059275 5.092779 3.807013 2.852296 16 O 4.531831 3.633120 5.781025 4.766457 2.686244 17 S 4.858285 2.635741 5.511504 4.034405 2.071114 18 H 4.915029 1.777680 5.521134 3.655993 1.090792 19 H 4.087394 4.938596 5.921736 5.538997 3.852559 11 12 13 14 15 11 C 0.000000 12 H 2.759836 0.000000 13 H 4.665455 2.491169 0.000000 14 H 1.096888 3.668019 5.535287 0.000000 15 O 3.915935 5.262522 5.706118 4.406466 0.000000 16 O 1.622325 3.841241 5.433982 2.105934 2.726621 17 S 2.848770 4.842900 5.831721 3.127641 1.443532 18 H 2.665215 4.923542 5.994381 2.176097 3.657132 19 H 1.094184 2.514490 4.797366 1.819262 4.602125 16 17 18 19 16 O 0.000000 17 S 1.588876 0.000000 18 H 2.784280 2.540431 0.000000 19 H 2.125542 3.616668 3.724784 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7328566 0.8404498 0.7048446 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1980491686 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\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) = -0.455856417408E-01 A.U. after 16 cycles NFock= 15 Conv=0.96D-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=2.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.82D-07 Max=5.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.62D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.81D-08 Max=3.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.91D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002695802 0.002559988 -0.000190517 2 6 0.001149275 0.001642757 0.002969286 3 6 -0.000671063 -0.003384991 -0.007153721 4 6 0.002089628 -0.005443107 -0.007713185 5 6 0.003538078 0.001191797 0.004130630 6 6 -0.000641981 -0.002010774 0.002562617 7 1 0.000886257 -0.000120824 -0.001518565 8 1 0.000081406 -0.000033118 0.000016194 9 1 -0.000107707 0.000035700 0.000064686 10 6 0.019638271 0.000309401 -0.023172023 11 6 0.035014484 -0.018540426 -0.022342930 12 1 0.000218927 0.000002090 0.000196898 13 1 0.000127034 0.000251267 0.000052203 14 1 -0.001682414 0.000871191 0.000018427 15 8 -0.005782559 0.003816685 0.001876975 16 8 -0.036894178 0.028108916 0.017774149 17 16 -0.015127083 -0.007529089 0.033644663 18 1 -0.000627761 -0.000700222 0.000199702 19 1 0.001487189 -0.001027240 -0.001415489 ------------------------------------------------------------------- Cartesian Forces: Max 0.036894178 RMS 0.011212665 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007440 at pt 29 Maximum DWI gradient std dev = 0.002561878 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 2.92309 # 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 -2.570523 -1.143719 -0.214802 2 6 0 -1.459300 -1.377790 0.577732 3 6 0 -0.547720 -0.329101 0.856249 4 6 0 -0.802277 0.959080 0.338269 5 6 0 -1.950410 1.186087 -0.455957 6 6 0 -2.822665 0.144539 -0.733872 7 1 0 0.925291 -1.621372 1.787905 8 1 0 -3.255527 -1.957149 -0.453548 9 1 0 -1.256566 -2.375650 0.962970 10 6 0 0.771035 -0.607117 1.419433 11 6 0 0.316669 1.919518 0.403584 12 1 0 -2.130280 2.178318 -0.867400 13 1 0 -3.696857 0.306208 -1.361054 14 1 0 0.739266 2.108925 1.400270 15 8 0 1.753327 -1.357282 -1.132029 16 8 0 1.542550 1.254734 -0.337530 17 16 0 1.984902 -0.280795 -0.196307 18 1 0 1.143551 0.100002 2.163773 19 1 0 0.192162 2.848162 -0.165903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384816 0.000000 3 C 2.429503 1.417144 0.000000 4 C 2.802560 2.439259 1.411565 0.000000 5 C 2.422951 2.807698 2.446471 1.414403 0.000000 6 C 1.411601 2.428282 2.815705 2.427948 1.386683 7 H 4.057056 2.685168 2.169725 3.427050 4.602868 8 H 1.089908 2.150727 3.420281 3.892275 3.403421 9 H 2.152042 1.088684 2.168458 3.423018 3.896247 10 C 3.758281 2.505353 1.460679 2.469251 3.760177 11 C 4.254608 3.749217 2.451196 1.476057 2.533056 12 H 3.414034 3.896733 3.429667 2.168818 1.089110 13 H 2.164442 3.406083 3.903475 3.419435 2.154870 14 H 4.913537 4.203266 2.810029 2.196894 3.395815 15 O 4.425223 3.639324 3.210175 3.749456 4.543508 16 O 4.762878 4.096217 2.881470 2.458115 3.495640 17 S 4.636473 3.696629 2.743061 3.097003 4.207831 18 H 4.582445 3.387363 2.180401 2.802985 4.197041 19 H 4.854887 4.597716 3.418658 2.193565 2.727129 6 7 8 9 10 6 C 0.000000 7 H 4.850255 0.000000 8 H 2.164034 4.755639 0.000000 9 H 3.418083 2.451521 2.485460 0.000000 10 C 4.256335 1.090082 4.641535 2.728961 0.000000 11 C 3.781504 3.850281 5.340768 4.608301 2.760848 12 H 2.152553 5.552009 4.305757 4.985204 4.626649 13 H 1.087983 5.915722 2.478130 4.306793 5.341098 14 H 4.593552 3.754994 5.993994 4.928081 2.716295 15 O 4.832566 3.046539 5.090068 3.805988 2.835067 16 O 4.521584 3.629114 5.775049 4.765085 2.673695 17 S 4.856191 2.618591 5.508034 4.029821 2.047090 18 H 4.912148 1.775399 5.516713 3.651211 1.092166 19 H 4.089174 4.932704 5.921175 5.537271 3.845431 11 12 13 14 15 11 C 0.000000 12 H 2.769465 0.000000 13 H 4.671734 2.490513 0.000000 14 H 1.099021 3.658064 5.527557 0.000000 15 O 3.893522 5.258603 5.702995 4.410833 0.000000 16 O 1.579231 3.824062 5.422055 2.096391 2.738300 17 S 2.825641 4.840695 5.829545 3.132320 1.445002 18 H 2.663200 4.921928 5.991367 2.186814 3.654835 19 H 1.096448 2.516848 4.797331 1.816230 4.588725 16 17 18 19 16 O 0.000000 17 S 1.604203 0.000000 18 H 2.783725 2.534335 0.000000 19 H 2.095713 3.606274 3.726247 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7393087 0.8431012 0.7059729 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4968064407 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\IRC.chk" B after Tr= 0.000029 -0.000049 -0.000164 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) = -0.511436941587E-01 A.U. after 16 cycles NFock= 15 Conv=0.87D-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=8.73D-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=3.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.87D-05 Max=7.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.48D-06 Max=7.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.80D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.56D-07 Max=5.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.48D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.58D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.83D-09 Max=5.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002551099 0.002252843 0.000233848 2 6 0.000817382 0.001182420 0.002750042 3 6 0.000491113 -0.003746837 -0.007118271 4 6 0.002999031 -0.004863226 -0.007918648 5 6 0.003160508 0.001156960 0.003769414 6 6 -0.000587992 -0.001426151 0.002664340 7 1 0.000931913 -0.000172688 -0.001563867 8 1 0.000044836 -0.000015922 0.000041992 9 1 -0.000148217 0.000013751 0.000096182 10 6 0.018076072 -0.000181122 -0.022338222 11 6 0.029565786 -0.016098705 -0.019842291 12 1 0.000192010 0.000024004 0.000215979 13 1 0.000111138 0.000256280 0.000083698 14 1 -0.001472465 0.000742792 -0.000192446 15 8 -0.006041708 0.004544698 0.002116293 16 8 -0.031688385 0.024911772 0.014714035 17 16 -0.014614321 -0.007029398 0.033548749 18 1 -0.000452472 -0.000703880 -0.000007922 19 1 0.001166871 -0.000847592 -0.001252907 ------------------------------------------------------------------- Cartesian Forces: Max 0.033548749 RMS 0.010149262 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007437 at pt 29 Maximum DWI gradient std dev = 0.002792417 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 3.18879 # 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 -2.572101 -1.142369 -0.214502 2 6 0 -1.458874 -1.377185 0.579404 3 6 0 -0.547067 -0.331564 0.851661 4 6 0 -0.800139 0.956076 0.333179 5 6 0 -1.948514 1.186799 -0.453689 6 6 0 -2.823025 0.143818 -0.732131 7 1 0 0.932453 -1.622922 1.775922 8 1 0 -3.255379 -1.957177 -0.453088 9 1 0 -1.257849 -2.375638 0.963855 10 6 0 0.782039 -0.607444 1.405500 11 6 0 0.333513 1.910262 0.391808 12 1 0 -2.128956 2.178601 -0.865667 13 1 0 -3.696126 0.308169 -1.360258 14 1 0 0.729243 2.114281 1.398985 15 8 0 1.750355 -1.354913 -1.130960 16 8 0 1.528867 1.265734 -0.331361 17 16 0 1.981498 -0.282408 -0.188301 18 1 0 1.140870 0.094829 2.163271 19 1 0 0.199705 2.842340 -0.174702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387335 0.000000 3 C 2.427935 1.413803 0.000000 4 C 2.800584 2.436938 1.410987 0.000000 5 C 2.423034 2.807320 2.444058 1.411084 0.000000 6 C 1.408964 2.427855 2.813249 2.426255 1.389284 7 H 4.058893 2.685235 2.170447 3.425582 4.600615 8 H 1.089819 2.151711 3.417593 3.890175 3.404773 9 H 2.153308 1.088633 2.167034 3.421632 3.895819 10 C 3.763084 2.509308 1.466073 2.469363 3.759229 11 C 4.257788 3.749020 2.452074 1.482928 2.538880 12 H 3.413097 3.896262 3.428194 2.167384 1.089016 13 H 2.163389 3.407052 3.901079 3.416760 2.155924 14 H 4.909988 4.201180 2.812595 2.194628 3.385706 15 O 4.423652 3.636619 3.202527 3.740240 4.538791 16 O 4.757158 4.091591 2.874092 2.441674 3.480427 17 S 4.634164 3.691080 2.734516 3.089221 4.204044 18 H 4.579369 3.381440 2.179740 2.803302 4.193468 19 H 4.854111 4.596080 3.418297 2.194453 2.726443 6 7 8 9 10 6 C 0.000000 7 H 4.849258 0.000000 8 H 2.163094 4.755854 0.000000 9 H 3.416694 2.454273 2.484545 0.000000 10 C 4.257974 1.091345 4.645091 2.735454 0.000000 11 C 3.787782 3.841599 5.343321 4.607452 2.750925 12 H 2.154044 5.549936 4.306240 4.984684 4.625379 13 H 1.088054 5.915106 2.479719 4.306915 5.342445 14 H 4.587264 3.761657 5.990339 4.929224 2.722244 15 O 4.829188 3.031626 5.087201 3.805184 2.816022 16 O 4.512014 3.625008 5.769834 4.764763 2.661434 17 S 4.853952 2.599162 5.504530 4.025226 2.021027 18 H 4.908994 1.773174 5.512085 3.646322 1.093693 19 H 4.090188 4.927516 5.920343 5.536070 3.838901 11 12 13 14 15 11 C 0.000000 12 H 2.777950 0.000000 13 H 4.677011 2.489811 0.000000 14 H 1.101196 3.647203 5.519000 0.000000 15 O 3.871386 5.254061 5.699349 4.413457 0.000000 16 O 1.538591 3.807687 5.410741 2.086510 2.748855 17 S 2.803601 4.838514 5.827322 3.135560 1.446479 18 H 2.661898 4.920197 5.988097 2.198126 3.650368 19 H 1.098912 2.518064 4.796359 1.813001 4.575574 16 17 18 19 16 O 0.000000 17 S 1.619285 0.000000 18 H 2.782939 2.525639 0.000000 19 H 2.068067 3.597085 3.728368 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7461885 0.8458948 0.7070927 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8120943770 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\IRC.chk" B after Tr= 0.000028 -0.000053 -0.000198 Rot= 1.000000 -0.000002 -0.000009 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.559652929275E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=3.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.83D-05 Max=7.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.32D-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 -0.002329403 0.001906518 0.000712865 2 6 0.000479411 0.000671707 0.002418054 3 6 0.001613063 -0.003919287 -0.007067328 4 6 0.003660117 -0.004375973 -0.007847269 5 6 0.002688435 0.001036474 0.003242512 6 6 -0.000533575 -0.000780286 0.002720353 7 1 0.000928161 -0.000232254 -0.001550161 8 1 -0.000004711 0.000010331 0.000079634 9 1 -0.000184834 -0.000005576 0.000133625 10 6 0.015944897 -0.000778512 -0.020728746 11 6 0.022184748 -0.012306820 -0.016165655 12 1 0.000155792 0.000046335 0.000238292 13 1 0.000081935 0.000253693 0.000126405 14 1 -0.001217596 0.000601791 -0.000331221 15 8 -0.006235789 0.005264298 0.002300216 16 8 -0.024338990 0.020236632 0.010489143 17 16 -0.013395537 -0.006307442 0.032466921 18 1 -0.000276947 -0.000700713 -0.000183590 19 1 0.000780824 -0.000620916 -0.001054051 ------------------------------------------------------------------- Cartesian Forces: Max 0.032466921 RMS 0.008645119 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 = 0.000007032 at pt 29 Maximum DWI gradient std dev = 0.003428843 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 3.45435 # 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 -2.573852 -1.140984 -0.213732 2 6 0 -1.458608 -1.376857 0.581158 3 6 0 -0.545410 -0.334680 0.846033 4 6 0 -0.797104 0.952725 0.327069 5 6 0 -1.946590 1.187545 -0.451374 6 6 0 -2.823437 0.143444 -0.729956 7 1 0 0.940958 -1.625422 1.761561 8 1 0 -3.255737 -1.956914 -0.452083 9 1 0 -1.259748 -2.375791 0.965323 10 6 0 0.793716 -0.608368 1.389901 11 6 0 0.347937 1.902261 0.380528 12 1 0 -2.127711 2.179154 -0.863304 13 1 0 -3.695583 0.310523 -1.358809 14 1 0 0.719344 2.119575 1.396365 15 8 0 1.746579 -1.351570 -1.129560 16 8 0 1.516823 1.276211 -0.326505 17 16 0 1.977785 -0.284156 -0.178890 18 1 0 1.139128 0.088484 2.161266 19 1 0 0.205198 2.837425 -0.183551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389696 0.000000 3 C 2.426480 1.410753 0.000000 4 C 2.798735 2.434975 1.410703 0.000000 5 C 2.423216 2.807206 2.442077 1.407989 0.000000 6 C 1.406604 2.427569 2.811005 2.424512 1.391622 7 H 4.060832 2.685713 2.171059 3.424247 4.598673 8 H 1.089734 2.152609 3.415058 3.888181 3.406095 9 H 2.154481 1.088575 2.165789 3.420588 3.895657 10 C 3.767736 2.513485 1.471039 2.469277 3.758307 11 C 4.260439 3.749197 2.453298 1.488488 2.543174 12 H 3.412374 3.896073 3.427079 2.166018 1.088935 13 H 2.162488 3.408046 3.898872 3.414058 2.156753 14 H 4.905996 4.199176 2.815286 2.191928 3.374911 15 O 4.421449 3.633238 3.192217 3.728520 4.532829 16 O 4.752807 4.088498 2.867512 2.426121 3.466798 17 S 4.631713 3.685168 2.723882 3.079915 4.200103 18 H 4.575853 3.375234 2.178663 2.803602 4.189926 19 H 4.853016 4.594911 3.418436 2.194866 2.724707 6 7 8 9 10 6 C 0.000000 7 H 4.848424 0.000000 8 H 2.162314 4.756297 0.000000 9 H 3.415500 2.457673 2.483641 0.000000 10 C 4.259437 1.092799 4.648607 2.742401 0.000000 11 C 3.792654 3.834511 5.345367 4.607425 2.742410 12 H 2.155441 5.548103 4.306809 4.984452 4.624062 13 H 1.088123 5.914567 2.481307 4.307106 5.343554 14 H 4.580134 3.769281 5.986300 4.930610 2.728964 15 O 4.824914 3.013735 5.084150 3.804676 2.794276 16 O 4.503753 3.620927 5.765952 4.766056 2.649636 17 S 4.851623 2.576694 5.501137 4.020669 1.992044 18 H 4.905518 1.771019 5.507094 3.641091 1.095407 19 H 4.090075 4.923597 5.919110 5.535666 3.833483 11 12 13 14 15 11 C 0.000000 12 H 2.784353 0.000000 13 H 4.680703 2.489082 0.000000 14 H 1.103219 3.635296 5.509558 0.000000 15 O 3.850192 5.248526 5.694931 4.414109 0.000000 16 O 1.502708 3.792900 5.400684 2.077383 2.757338 17 S 2.783841 4.836467 5.825200 3.137359 1.447965 18 H 2.662104 4.918452 5.984535 2.210571 3.643115 19 H 1.101404 2.517509 4.794013 1.809914 4.562725 16 17 18 19 16 O 0.000000 17 S 1.633713 0.000000 18 H 2.782509 2.513670 0.000000 19 H 2.044061 3.589756 3.731899 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7536421 0.8488596 0.7081780 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1406884570 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\IRC.chk" B after Tr= 0.000016 -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) = -0.598666577912E-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=8.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.73D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.09D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.32D-07 Max=1.90D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=3.32D-08 Max=3.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002056893 0.001551910 0.001219710 2 6 0.000179453 0.000145179 0.001967471 3 6 0.002568508 -0.003906846 -0.006993265 4 6 0.003939594 -0.003963315 -0.007446180 5 6 0.002122239 0.000824164 0.002557727 6 6 -0.000512014 -0.000150504 0.002715385 7 1 0.000854491 -0.000299616 -0.001458944 8 1 -0.000067982 0.000045223 0.000133109 9 1 -0.000212390 -0.000020497 0.000172758 10 6 0.013217507 -0.001473321 -0.018179272 11 6 0.013776753 -0.007609001 -0.011771105 12 1 0.000109829 0.000066233 0.000260639 13 1 0.000035750 0.000240448 0.000180137 14 1 -0.000940817 0.000469084 -0.000384222 15 8 -0.006361101 0.005894607 0.002368436 16 8 -0.015652513 0.014637482 0.005606003 17 16 -0.011246293 -0.005381299 0.030179646 18 1 -0.000128090 -0.000695130 -0.000295693 19 1 0.000373970 -0.000374799 -0.000832341 ------------------------------------------------------------------- Cartesian Forces: Max 0.030179646 RMS 0.006915883 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 = 0.000005842 at pt 33 Maximum DWI gradient std dev = 0.004445041 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26520 NET REACTION COORDINATE UP TO THIS POINT = 3.71955 # 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 -2.575868 -1.139524 -0.212193 2 6 0 -1.458533 -1.376969 0.582923 3 6 0 -0.542389 -0.338674 0.838747 4 6 0 -0.793046 0.948754 0.319642 5 6 0 -1.944701 1.188258 -0.449119 6 6 0 -2.824000 0.143556 -0.727139 7 1 0 0.950665 -1.629533 1.744370 8 1 0 -3.257081 -1.956091 -0.449965 9 1 0 -1.262494 -2.376153 0.967702 10 6 0 0.805919 -0.610353 1.372604 11 6 0 0.358308 1.896697 0.370290 12 1 0 -2.126706 2.180088 -0.859965 13 1 0 -3.695574 0.313369 -1.356170 14 1 0 0.709678 2.125002 1.392510 15 8 0 1.741540 -1.346748 -1.127739 16 8 0 1.507808 1.285563 -0.323885 17 16 0 1.973962 -0.286045 -0.167677 18 1 0 1.138330 0.080230 2.157866 19 1 0 0.207607 2.833954 -0.192448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391772 0.000000 3 C 2.425052 1.408128 0.000000 4 C 2.796821 2.433348 1.410592 0.000000 5 C 2.423443 2.807466 2.440615 1.405227 0.000000 6 C 1.404646 2.427501 2.808967 2.422574 1.393508 7 H 4.062596 2.686445 2.171562 3.423149 4.597227 8 H 1.089665 2.153373 3.412679 3.886115 3.407239 9 H 2.155541 1.088510 2.164833 3.419849 3.895871 10 C 3.772013 2.517744 1.475380 2.469055 3.757604 11 C 4.262313 3.750069 2.455115 1.492239 2.545028 12 H 3.411917 3.896285 3.426346 2.164787 1.088874 13 H 2.161787 3.409059 3.896845 3.411265 2.157251 14 H 4.901736 4.197663 2.818514 2.189243 3.363750 15 O 4.418279 3.628740 3.177989 3.713270 4.524948 16 O 4.750782 4.087855 2.862370 2.412778 3.456149 17 S 4.629402 3.679068 2.710660 3.068965 4.196272 18 H 4.571679 3.368616 2.177239 2.804214 4.186786 19 H 4.851458 4.594464 3.419272 2.194885 2.721511 6 7 8 9 10 6 C 0.000000 7 H 4.847711 0.000000 8 H 2.161690 4.756772 0.000000 9 H 3.414633 2.461449 2.482863 0.000000 10 C 4.260705 1.094482 4.651961 2.749605 0.000000 11 C 3.795384 3.830573 5.346759 4.608812 2.736840 12 H 2.156693 5.546710 4.307415 4.984632 4.622901 13 H 1.088191 5.914031 2.482727 4.307411 5.344428 14 H 4.572299 3.778679 5.982074 4.932577 2.737120 15 O 4.819299 2.992401 5.081033 3.804572 2.769365 16 O 4.497927 3.617441 5.764407 4.769794 2.639171 17 S 4.849535 2.551082 5.498414 4.016501 1.960094 18 H 4.901767 1.769036 5.501548 3.635143 1.097287 19 H 4.088370 4.922003 5.917340 5.536457 3.830224 11 12 13 14 15 11 C 0.000000 12 H 2.787316 0.000000 13 H 4.682046 2.488415 0.000000 14 H 1.104771 3.622396 5.499410 0.000000 15 O 3.831105 5.241527 5.689498 4.412419 0.000000 16 O 1.475369 3.781170 5.393140 2.070672 2.762223 17 S 2.768414 4.834931 5.823698 3.137794 1.449424 18 H 2.665223 4.917028 5.980756 2.224995 3.632537 19 H 1.103555 2.514385 4.789825 1.807424 4.550383 16 17 18 19 16 O 0.000000 17 S 1.646711 0.000000 18 H 2.783600 2.498117 0.000000 19 H 2.026157 3.585390 3.738076 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7616505 0.8519293 0.7091464 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4662740055 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\IRC.chk" B after Tr= -0.000020 -0.000065 -0.000247 Rot= 1.000000 -0.000023 -0.000039 0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.628355433388E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.17D-03 Max=6.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.70D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.81D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.27D-07 Max=1.76D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.14D-08 Max=3.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.04D-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 -0.001791044 0.001223810 0.001695504 2 6 -0.000026353 -0.000339219 0.001399581 3 6 0.003156798 -0.003712598 -0.006827504 4 6 0.003764569 -0.003545550 -0.006694118 5 6 0.001493480 0.000535234 0.001765899 6 6 -0.000575870 0.000342215 0.002630013 7 1 0.000691666 -0.000370213 -0.001272103 8 1 -0.000142392 0.000084107 0.000204727 9 1 -0.000222872 -0.000029756 0.000201622 10 6 0.009928609 -0.002219364 -0.014546408 11 6 0.006297438 -0.003174745 -0.007715187 12 1 0.000056394 0.000077796 0.000273029 13 1 -0.000029434 0.000213234 0.000240821 14 1 -0.000671839 0.000365055 -0.000366596 15 8 -0.006386196 0.006314509 0.002233388 16 8 -0.007520658 0.009307056 0.001240916 17 16 -0.008011008 -0.004217909 0.026462216 18 1 -0.000044625 -0.000688472 -0.000304873 19 1 0.000033337 -0.000165192 -0.000620929 ------------------------------------------------------------------- Cartesian Forces: Max 0.026462216 RMS 0.005307726 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 = 0.000003875 at pt 33 Maximum DWI gradient std dev = 0.004970177 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26455 NET REACTION COORDINATE UP TO THIS POINT = 3.98410 # 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 -2.578264 -1.137996 -0.209548 2 6 0 -1.458641 -1.377729 0.584424 3 6 0 -0.537899 -0.343622 0.829390 4 6 0 -0.788120 0.944096 0.310940 5 6 0 -1.943042 1.188788 -0.447213 6 6 0 -2.824937 0.144218 -0.723545 7 1 0 0.960208 -1.636049 1.725225 8 1 0 -3.260144 -1.954386 -0.445825 9 1 0 -1.266141 -2.376774 0.971134 10 6 0 0.817439 -0.614015 1.355170 11 6 0 0.363617 1.894419 0.361392 12 1 0 -2.126249 2.181409 -0.855502 13 1 0 -3.696763 0.316617 -1.351636 14 1 0 0.700718 2.130729 1.387498 15 8 0 1.734849 -1.340014 -1.125589 16 8 0 1.503042 1.293203 -0.324104 17 16 0 1.970784 -0.287893 -0.154968 18 1 0 1.137825 0.069351 2.154214 19 1 0 0.206370 2.832235 -0.201385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393348 0.000000 3 C 2.423533 1.406112 0.000000 4 C 2.794750 2.432131 1.410539 0.000000 5 C 2.423616 2.808190 2.439759 1.403038 0.000000 6 C 1.403251 2.427729 2.807158 2.420452 1.394713 7 H 4.063519 2.686817 2.171914 3.422573 4.596526 8 H 1.089624 2.153917 3.410477 3.883915 3.407976 9 H 2.156443 1.088435 2.164286 3.419435 3.896555 10 C 3.775406 2.521477 1.478681 2.468997 3.757518 11 C 4.263353 3.751975 2.457759 1.494041 2.544098 12 H 3.411748 3.896993 3.426004 2.163821 1.088835 13 H 2.161320 3.410033 3.895024 3.408532 2.157360 14 H 4.897636 4.197265 2.822776 2.187170 3.353042 15 O 4.413942 3.622698 3.159133 3.694069 4.514634 16 O 4.751937 4.090338 2.859227 2.403035 3.449862 17 S 4.628119 3.673608 2.695469 3.057191 4.193331 18 H 4.566659 3.361535 2.175720 2.805727 4.184771 19 H 4.849432 4.594949 3.420892 2.194666 2.716859 6 7 8 9 10 6 C 0.000000 7 H 4.846973 0.000000 8 H 2.161174 4.756697 0.000000 9 H 3.414261 2.464540 2.482384 0.000000 10 C 4.261792 1.096301 4.654767 2.756104 0.000000 11 C 3.795678 3.831471 5.347574 4.612048 2.736018 12 H 2.157713 5.546112 4.307941 4.985320 4.622420 13 H 1.088256 5.913320 2.483663 4.307846 5.345175 14 H 4.564315 3.790779 5.978099 4.935532 2.747414 15 O 4.812092 2.968980 5.078335 3.804873 2.742787 16 O 4.495678 3.615928 5.766245 4.776478 2.632013 17 S 4.848601 2.524661 5.497672 4.013628 1.927972 18 H 4.898019 1.767475 5.495257 3.627983 1.099140 19 H 4.084962 4.923988 5.915084 5.538670 3.830524 11 12 13 14 15 11 C 0.000000 12 H 2.786149 0.000000 13 H 4.680877 2.487994 0.000000 14 H 1.105610 3.609067 5.489235 0.000000 15 O 3.814833 5.232729 5.683126 4.408071 0.000000 16 O 1.459334 3.773996 5.389574 2.067547 2.762236 17 S 2.759004 4.834654 5.823962 3.137196 1.450769 18 H 2.672917 4.916642 5.977070 2.242363 3.619372 19 H 1.104963 2.508497 4.783917 1.805835 4.538509 16 17 18 19 16 O 0.000000 17 S 1.657484 0.000000 18 H 2.788056 2.480678 0.000000 19 H 2.016194 3.584761 3.748331 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7697813 0.8548194 0.7098511 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7554419203 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\IRC.chk" B after Tr= -0.000098 -0.000081 -0.000221 Rot= 1.000000 -0.000036 -0.000058 0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.650508514424E-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=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=8.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-07 Max=4.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.22D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.01D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.80D-09 Max=5.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001631353 0.000948108 0.002037628 2 6 -0.000108407 -0.000695244 0.000761297 3 6 0.003165172 -0.003348391 -0.006422188 4 6 0.003241016 -0.003043136 -0.005725436 5 6 0.000916083 0.000226922 0.001011232 6 6 -0.000763714 0.000575666 0.002474121 7 1 0.000454288 -0.000424681 -0.001004205 8 1 -0.000215740 0.000115230 0.000285058 9 1 -0.000208149 -0.000034058 0.000198835 10 6 0.006447069 -0.002868655 -0.010136013 11 6 0.001872369 -0.000459959 -0.005163205 12 1 0.000006671 0.000072424 0.000258970 13 1 -0.000104799 0.000175007 0.000297071 14 1 -0.000451670 0.000296356 -0.000326758 15 8 -0.006240559 0.006428903 0.001841388 16 8 -0.002145677 0.005573929 -0.001267290 17 16 -0.004027469 -0.002812115 0.021549948 18 1 -0.000058833 -0.000675310 -0.000196234 19 1 -0.000146299 -0.000050998 -0.000474220 ------------------------------------------------------------------- Cartesian Forces: Max 0.021549948 RMS 0.004035166 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 = 0.000002023 at pt 33 Maximum DWI gradient std dev = 0.004017599 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26435 NET REACTION COORDINATE UP TO THIS POINT = 4.24845 # 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 -2.581293 -1.136452 -0.205625 2 6 0 -1.458874 -1.379236 0.585224 3 6 0 -0.532485 -0.349334 0.818179 4 6 0 -0.782710 0.938956 0.301268 5 6 0 -1.941778 1.188952 -0.445946 6 6 0 -2.826620 0.145276 -0.719119 7 1 0 0.967308 -1.645405 1.706283 8 1 0 -3.265633 -1.951680 -0.438745 9 1 0 -1.270343 -2.377722 0.975091 10 6 0 0.826493 -0.619762 1.340379 11 6 0 0.365343 1.894570 0.352994 12 1 0 -2.126552 2.182842 -0.850355 13 1 0 -3.699921 0.320050 -1.344601 14 1 0 0.692780 2.136863 1.381160 15 8 0 1.726405 -1.331183 -1.123455 16 8 0 1.502132 1.299293 -0.326489 17 16 0 1.969355 -0.289305 -0.141790 18 1 0 1.135900 0.055492 2.152621 19 1 0 0.202660 2.831543 -0.211033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394350 0.000000 3 C 2.421847 1.404693 0.000000 4 C 2.792698 2.431428 1.410496 0.000000 5 C 2.423683 2.809288 2.439353 1.401523 0.000000 6 C 1.402387 2.428205 2.805527 2.418406 1.395288 7 H 4.062881 2.685885 2.172075 3.422799 4.596570 8 H 1.089616 2.154202 3.408441 3.881791 3.408257 9 H 2.157182 1.088354 2.164120 3.419382 3.897606 10 C 3.777580 2.523879 1.480759 2.469593 3.758421 11 C 4.264014 3.754931 2.461219 1.494624 2.541458 12 H 3.411771 3.898087 3.425926 2.163192 1.088809 13 H 2.161016 3.410878 3.893371 3.406178 2.157229 14 H 4.894082 4.198343 2.828321 2.185914 3.343314 15 O 4.408695 3.614954 3.136328 3.671379 4.501740 16 O 4.756241 4.095522 2.857955 2.396753 3.447748 17 S 4.629269 3.670048 2.680363 3.046109 4.192221 18 H 4.560656 3.353808 2.174426 2.808751 4.184422 19 H 4.847206 4.596235 3.423111 2.194377 2.711439 6 7 8 9 10 6 C 0.000000 7 H 4.845927 0.000000 8 H 2.160687 4.755286 0.000000 9 H 3.414362 2.465362 2.482263 0.000000 10 C 4.262869 1.098024 4.656693 2.760540 0.000000 11 C 3.794481 3.837340 5.348316 4.616812 2.740339 12 H 2.158470 5.546517 4.308272 4.986391 4.623244 13 H 1.088314 5.912185 2.483936 4.308340 5.346100 14 H 4.556728 3.806130 5.974720 4.939658 2.760168 15 O 4.803484 2.946588 5.076838 3.805212 2.717801 16 O 4.497112 3.617934 5.771743 4.785517 2.630155 17 S 4.850108 2.501694 5.500616 4.013047 1.900568 18 H 4.894540 1.766548 5.487934 3.618993 1.100653 19 H 4.080529 4.929894 5.912710 5.541937 3.835043 11 12 13 14 15 11 C 0.000000 12 H 2.782209 0.000000 13 H 4.678387 2.487923 0.000000 14 H 1.105914 3.595887 5.479635 0.000000 15 O 3.799720 5.221900 5.676309 4.401003 0.000000 16 O 1.452013 3.771266 5.390438 2.067037 2.757691 17 S 2.754446 4.836324 5.827414 3.136130 1.451965 18 H 2.686006 4.918036 5.973752 2.263541 3.606139 19 H 1.105672 2.500955 4.777312 1.804958 4.525771 16 17 18 19 16 O 0.000000 17 S 1.666150 0.000000 18 H 2.797706 2.465330 0.000000 19 H 2.012399 3.586879 3.763544 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7775598 0.8571359 0.7101754 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9827749342 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\IRC.chk" B after Tr= -0.000216 -0.000118 -0.000150 Rot= 1.000000 -0.000039 -0.000073 0.000016 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.667300515639E-01 A.U. after 16 cycles NFock= 15 Conv=0.85D-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=5.05D-03 Max=6.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.01D-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 -0.001640690 0.000712437 0.002174323 2 6 -0.000131933 -0.000873280 0.000144868 3 6 0.002634698 -0.002860869 -0.005649091 4 6 0.002615367 -0.002498866 -0.004790248 5 6 0.000504745 -0.000046382 0.000427990 6 6 -0.001039632 0.000570384 0.002306993 7 1 0.000212751 -0.000433561 -0.000721538 8 1 -0.000269979 0.000128503 0.000349144 9 1 -0.000169548 -0.000037605 0.000150676 10 6 0.003442949 -0.003194700 -0.005911250 11 6 0.000367918 0.000370817 -0.004055677 12 1 -0.000023201 0.000047997 0.000209532 13 1 -0.000170189 0.000138817 0.000337270 14 1 -0.000304368 0.000245530 -0.000302219 15 8 -0.005844887 0.006294901 0.001274715 16 8 0.000405362 0.003457039 -0.001913234 17 16 -0.000275819 -0.001345715 0.016413412 18 1 -0.000145446 -0.000645039 -0.000033322 19 1 -0.000168096 -0.000030407 -0.000412344 ------------------------------------------------------------------- Cartesian Forces: Max 0.016413412 RMS 0.003070160 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 = 0.000001035 at pt 33 Maximum DWI gradient std dev = 0.003713502 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26453 NET REACTION COORDINATE UP TO THIS POINT = 4.51298 # 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 -2.585367 -1.134995 -0.200515 2 6 0 -1.459259 -1.381403 0.584932 3 6 0 -0.527115 -0.355440 0.806046 4 6 0 -0.777181 0.933578 0.290891 5 6 0 -1.940918 1.188577 -0.445477 6 6 0 -2.829458 0.146471 -0.713799 7 1 0 0.970534 -1.657124 1.689436 8 1 0 -3.273871 -1.948200 -0.428442 9 1 0 -1.274461 -2.379129 0.978293 10 6 0 0.832043 -0.627338 1.330178 11 6 0 0.365874 1.895367 0.343971 12 1 0 -2.127411 2.183862 -0.845583 13 1 0 -3.705549 0.323608 -1.334780 14 1 0 0.685726 2.143266 1.373285 15 8 0 1.716536 -1.320241 -1.121780 16 8 0 1.504030 1.304193 -0.329713 17 16 0 1.970385 -0.289908 -0.129147 18 1 0 1.130923 0.039070 2.154850 19 1 0 0.198571 2.830495 -0.222502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394906 0.000000 3 C 2.420180 1.403703 0.000000 4 C 2.791059 2.431219 1.410491 0.000000 5 C 2.423697 2.810433 2.439084 1.400551 0.000000 6 C 1.401855 2.428693 2.804037 2.416770 1.395523 7 H 4.060660 2.683252 2.172030 3.423766 4.597001 8 H 1.089629 2.154298 3.406686 3.880147 3.408287 9 H 2.157761 1.088274 2.164142 3.419625 3.898693 10 C 3.778812 2.524692 1.481875 2.471068 3.760293 11 C 4.264902 3.758510 2.465173 1.494802 2.538517 12 H 3.411840 3.899220 3.425913 2.162846 1.088788 13 H 2.160761 3.411477 3.891873 3.404439 2.157071 14 H 4.891205 4.200685 2.834833 2.185182 3.334454 15 O 4.403341 3.605867 3.111482 3.646089 4.486482 16 O 4.763349 4.102448 2.858300 2.392996 3.448830 17 S 4.634020 3.669295 2.667656 3.036852 4.193361 18 H 4.553788 3.345359 2.173477 2.813423 4.185603 19 H 4.845194 4.597872 3.425596 2.194073 2.706108 6 7 8 9 10 6 C 0.000000 7 H 4.844423 0.000000 8 H 2.160227 4.752378 0.000000 9 H 3.414652 2.463132 2.482386 0.000000 10 C 4.264178 1.099412 4.657891 2.762237 0.000000 11 C 3.793107 3.846568 5.349521 4.622163 2.748447 12 H 2.158981 5.547680 4.308401 4.987478 4.625489 13 H 1.088361 5.910578 2.483728 4.308745 5.347526 14 H 4.549684 3.824138 5.971995 4.944736 2.774799 15 O 4.794138 2.927959 5.077323 3.804946 2.697136 16 O 4.501884 3.623669 5.780670 4.795597 2.633936 17 S 4.854971 2.485201 5.508333 4.015008 1.881306 18 H 4.891350 1.766185 5.479493 3.608025 1.101595 19 H 4.076065 4.938639 5.910684 5.545441 3.843008 11 12 13 14 15 11 C 0.000000 12 H 2.777542 0.000000 13 H 4.676015 2.488048 0.000000 14 H 1.106005 3.583122 5.470655 0.000000 15 O 3.783233 5.208738 5.669798 4.391332 0.000000 16 O 1.448701 3.771909 5.395499 2.067333 2.749579 17 S 2.752040 4.839913 5.834910 3.134961 1.453048 18 H 2.703780 4.921328 5.970757 2.288380 3.595411 19 H 1.106049 2.493301 4.771142 1.804478 4.510158 16 17 18 19 16 O 0.000000 17 S 1.672983 0.000000 18 H 2.812970 2.455517 0.000000 19 H 2.011297 3.589562 3.783271 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7849634 0.8585543 0.7100754 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1433877047 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\IRC.chk" B after Tr= -0.000345 -0.000173 -0.000072 Rot= 1.000000 -0.000029 -0.000079 0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.680404961835E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=6.76D-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 -0.001763809 0.000504507 0.002128369 2 6 -0.000190157 -0.000898378 -0.000345795 3 6 0.001885716 -0.002343840 -0.004592465 4 6 0.002047929 -0.002041474 -0.004019849 5 6 0.000261728 -0.000276149 0.000021583 6 6 -0.001321012 0.000468007 0.002177744 7 1 0.000044453 -0.000386542 -0.000493813 8 1 -0.000294015 0.000125555 0.000374954 9 1 -0.000121513 -0.000045271 0.000071578 10 6 0.001422971 -0.003065811 -0.002871803 11 6 0.000180597 0.000244934 -0.003580737 12 1 -0.000027206 0.000014180 0.000134907 13 1 -0.000211911 0.000115593 0.000358367 14 1 -0.000218230 0.000197861 -0.000287496 15 8 -0.005180088 0.006044020 0.000703194 16 8 0.001549645 0.002168892 -0.001625371 17 16 0.002278073 -0.000183711 0.012156652 18 1 -0.000227941 -0.000584234 0.000086182 19 1 -0.000115229 -0.000058140 -0.000396203 ------------------------------------------------------------------- Cartesian Forces: Max 0.012156652 RMS 0.002410428 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 = 0.000000387 at pt 33 Maximum DWI gradient std dev = 0.003716546 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26456 NET REACTION COORDINATE UP TO THIS POINT = 4.77755 # 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 -2.590704 -1.133745 -0.194581 2 6 0 -1.459946 -1.383976 0.583468 3 6 0 -0.522644 -0.361489 0.794350 4 6 0 -0.771905 0.928136 0.280210 5 6 0 -1.940389 1.187538 -0.445874 6 6 0 -2.833651 0.147634 -0.707629 7 1 0 0.970419 -1.669582 1.675500 8 1 0 -3.284407 -1.944406 -0.415753 9 1 0 -1.277937 -2.381117 0.979432 10 6 0 0.834413 -0.635631 1.324387 11 6 0 0.366528 1.895556 0.334064 12 1 0 -2.128249 2.183965 -0.842436 13 1 0 -3.713575 0.327373 -1.322476 14 1 0 0.679296 2.149493 1.364140 15 8 0 1.706163 -1.307534 -1.120900 16 8 0 1.508154 1.307885 -0.332643 17 16 0 1.973626 -0.289671 -0.117615 18 1 0 1.122990 0.021798 2.160369 19 1 0 0.195594 2.828097 -0.236129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395202 0.000000 3 C 2.418933 1.403028 0.000000 4 C 2.790128 2.431302 1.410533 0.000000 5 C 2.423719 2.811237 2.438779 1.399944 0.000000 6 C 1.401491 2.428957 2.802839 2.415742 1.395648 7 H 4.057822 2.679697 2.171812 3.425006 4.597408 8 H 1.089638 2.154340 3.405483 3.879243 3.408278 9 H 2.158147 1.088211 2.164167 3.419962 3.899440 10 C 3.779789 2.524493 1.482463 2.473041 3.762618 11 C 4.266304 3.762119 2.469158 1.494935 2.536032 12 H 3.411859 3.900005 3.425839 2.162662 1.088770 13 H 2.160522 3.411771 3.890698 3.403372 2.156966 14 H 4.888984 4.203714 2.841540 2.184628 3.326298 15 O 4.399016 3.596520 3.087193 3.619689 4.469719 16 O 4.772971 4.110352 2.860255 2.391331 3.452499 17 S 4.642359 3.671299 2.658609 3.029729 4.196357 18 H 4.546712 3.336821 2.172792 2.819055 4.187570 19 H 4.843694 4.599360 3.428004 2.193743 2.701453 6 7 8 9 10 6 C 0.000000 7 H 4.842781 0.000000 8 H 2.159862 4.748938 0.000000 9 H 3.414821 2.458841 2.482575 0.000000 10 C 4.265828 1.100378 4.658933 2.761836 0.000000 11 C 3.792295 3.856727 5.351341 4.627169 2.758000 12 H 2.159260 5.549015 4.308387 4.988206 4.628456 13 H 1.088397 5.908933 2.483407 4.308948 5.349528 14 H 4.543178 3.842789 5.969838 4.950271 2.789723 15 O 4.785209 2.914146 5.080219 3.803792 2.681572 16 O 4.509775 3.631405 5.792490 4.805474 2.641388 17 S 4.863052 2.475043 5.520321 4.018747 1.869991 18 H 4.888380 1.766109 5.470604 3.596257 1.101978 19 H 4.072286 4.948110 5.909268 5.548404 3.852364 11 12 13 14 15 11 C 0.000000 12 H 2.773309 0.000000 13 H 4.674458 2.488098 0.000000 14 H 1.106058 3.571061 5.462174 0.000000 15 O 3.764482 5.193344 5.664549 4.379602 0.000000 16 O 1.446777 3.775027 5.404408 2.067457 2.738790 17 S 2.749908 4.844545 5.846083 3.133753 1.454016 18 H 2.723710 4.925684 5.967910 2.314720 3.588027 19 H 1.106332 2.486515 4.766064 1.804254 4.490888 16 17 18 19 16 O 0.000000 17 S 1.677822 0.000000 18 H 2.831515 2.451490 0.000000 19 H 2.010764 3.591089 3.805073 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7923153 0.8589503 0.7095784 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2470164965 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\IRC.chk" B after Tr= -0.000436 -0.000219 -0.000029 Rot= 1.000000 -0.000009 -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) = -0.691137606057E-01 A.U. after 16 cycles NFock= 15 Conv=0.77D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.92D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=6.65D-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=5.79D-06 Max=8.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.08D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.07D-07 Max=1.60D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.77D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.34D-09 Max=5.70D-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 -0.001878102 0.000346820 0.001987581 2 6 -0.000292100 -0.000838544 -0.000635548 3 6 0.001226064 -0.001897893 -0.003547712 4 6 0.001587595 -0.001723595 -0.003414946 5 6 0.000127191 -0.000457324 -0.000256719 6 6 -0.001540209 0.000375630 0.002081942 7 1 -0.000031305 -0.000308534 -0.000340644 8 1 -0.000290808 0.000113944 0.000364464 9 1 -0.000082216 -0.000055725 -0.000003776 10 6 0.000380150 -0.002600709 -0.001260786 11 6 0.000276224 -0.000085664 -0.003259793 12 1 -0.000014645 -0.000016238 0.000057302 13 1 -0.000230707 0.000104161 0.000363937 14 1 -0.000172210 0.000156033 -0.000271942 15 8 -0.004337364 0.005734575 0.000233868 16 8 0.002165930 0.001312370 -0.001062883 17 16 0.003420761 0.000424139 0.009225042 18 1 -0.000257565 -0.000490385 0.000126504 19 1 -0.000056683 -0.000093059 -0.000385891 ------------------------------------------------------------------- Cartesian Forces: Max 0.009225042 RMS 0.001997916 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 = 0.000000082 at pt 32 Maximum DWI gradient std dev = 0.003862381 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26496 NET REACTION COORDINATE UP TO THIS POINT = 5.04250 # 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 -2.597196 -1.132709 -0.188156 2 6 0 -1.461072 -1.386717 0.581144 3 6 0 -0.519337 -0.367250 0.783824 4 6 0 -0.767097 0.922672 0.269523 5 6 0 -1.940109 1.185835 -0.447105 6 6 0 -2.839136 0.148740 -0.700725 7 1 0 0.968593 -1.681166 1.664253 8 1 0 -3.296407 -1.940637 -0.401824 9 1 0 -1.280722 -2.383675 0.978227 10 6 0 0.834775 -0.643515 1.321308 11 6 0 0.367581 1.894773 0.323509 12 1 0 -2.128590 2.182971 -0.841574 13 1 0 -3.723566 0.331431 -1.308237 14 1 0 0.673070 2.155347 1.354195 15 8 0 1.696256 -1.293565 -1.120948 16 8 0 1.514154 1.310469 -0.334586 17 16 0 1.978212 -0.288941 -0.107145 18 1 0 1.113445 0.005613 2.167153 19 1 0 0.194057 2.824141 -0.251555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395393 0.000000 3 C 2.418300 1.402589 0.000000 4 C 2.789860 2.431457 1.410598 0.000000 5 C 2.423729 2.811546 2.438412 1.399560 0.000000 6 C 1.401204 2.428966 2.802070 2.415304 1.395757 7 H 4.055500 2.676396 2.171513 3.426057 4.597616 8 H 1.089632 2.154416 3.404912 3.879001 3.408287 9 H 2.158348 1.088176 2.164133 3.420234 3.899713 10 C 3.781034 2.524104 1.482845 2.474911 3.764809 11 C 4.268179 3.765437 2.472905 1.495122 2.534141 12 H 3.411785 3.900304 3.425673 2.162534 1.088766 13 H 2.160323 3.411843 3.889982 3.402881 2.156913 14 H 4.887208 4.206945 2.847921 2.184053 3.318636 15 O 4.396556 3.588106 3.065137 3.593497 4.452486 16 O 4.784742 4.118900 2.863680 2.391535 3.458341 17 S 4.653264 3.675258 2.652867 3.024335 4.200449 18 H 4.540057 3.328986 2.172235 2.824613 4.189446 19 H 4.842704 4.600452 3.430148 2.193383 2.697583 6 7 8 9 10 6 C 0.000000 7 H 4.841537 0.000000 8 H 2.159615 4.746180 0.000000 9 H 3.414770 2.454296 2.482702 0.000000 10 C 4.267775 1.101017 4.660298 2.760650 0.000000 11 C 3.792191 3.866026 5.353623 4.631487 2.767089 12 H 2.159354 5.550069 4.308285 4.988467 4.631264 13 H 1.088423 5.907843 2.483212 4.308968 5.351962 14 H 4.537043 3.860351 5.968035 4.955944 2.803722 15 O 4.777720 2.904664 5.085521 3.802272 2.670081 16 O 4.520486 3.639076 5.806522 4.814718 2.649829 17 S 4.873473 2.468900 5.535028 4.023256 1.863773 18 H 4.885500 1.766102 5.462081 3.585287 1.102034 19 H 4.069371 4.956614 5.908387 5.550557 3.861225 11 12 13 14 15 11 C 0.000000 12 H 2.769719 0.000000 13 H 4.673769 2.487956 0.000000 14 H 1.106136 3.559700 5.453955 0.000000 15 O 3.743973 5.176273 5.661286 4.366720 0.000000 16 O 1.445382 3.779931 5.416661 2.067177 2.726265 17 S 2.747399 4.849284 5.859842 3.132643 1.454842 18 H 2.743039 4.929920 5.964996 2.340125 3.583175 19 H 1.106587 2.480708 4.762138 1.804209 4.468552 16 17 18 19 16 O 0.000000 17 S 1.680831 0.000000 18 H 2.849897 2.450921 0.000000 19 H 2.010162 3.591009 3.826163 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7999734 0.8584528 0.7087577 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3114961339 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\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) = -0.700318916571E-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=1.56D-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 -0.001911060 0.000250084 0.001833504 2 6 -0.000393044 -0.000749343 -0.000733515 3 6 0.000754559 -0.001557113 -0.002733078 4 6 0.001232197 -0.001501658 -0.002947436 5 6 0.000045533 -0.000576209 -0.000442289 6 6 -0.001662598 0.000317401 0.001991345 7 1 -0.000050534 -0.000231802 -0.000238778 8 1 -0.000272641 0.000099926 0.000337051 9 1 -0.000058743 -0.000061905 -0.000052134 10 6 -0.000065785 -0.002043090 -0.000586920 11 6 0.000343017 -0.000333249 -0.002967221 12 1 0.000000365 -0.000038019 -0.000005703 13 1 -0.000233103 0.000097432 0.000358742 14 1 -0.000151333 0.000126391 -0.000254844 15 8 -0.003447536 0.005359464 -0.000133706 16 8 0.002497918 0.000787629 -0.000474215 17 16 0.003634703 0.000554925 0.007302741 18 1 -0.000245628 -0.000382865 0.000116143 19 1 -0.000016287 -0.000117999 -0.000369686 ------------------------------------------------------------------- Cartesian Forces: Max 0.007302741 RMS 0.001715372 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 25 Maximum DWI gradient std dev = 0.004231650 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 5.30783 # 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 -2.604587 -1.131807 -0.181358 2 6 0 -1.462678 -1.389485 0.578397 3 6 0 -0.517051 -0.372706 0.774410 4 6 0 -0.762794 0.917179 0.258873 5 6 0 -1.940035 1.183578 -0.449079 6 6 0 -2.845692 0.149819 -0.693203 7 1 0 0.966207 -1.691121 1.655281 8 1 0 -3.309245 -1.936992 -0.387257 9 1 0 -1.283115 -2.386637 0.975313 10 6 0 0.834072 -0.650465 1.319461 11 6 0 0.368890 1.893175 0.312541 12 1 0 -2.128349 2.180989 -0.842966 13 1 0 -3.735047 0.335770 -1.292512 14 1 0 0.666529 2.161026 1.343784 15 8 0 1.687453 -1.278786 -1.121967 16 8 0 1.521672 1.312269 -0.335165 17 16 0 1.983409 -0.288128 -0.097489 18 1 0 1.103382 -0.008379 2.173602 19 1 0 0.193667 2.818853 -0.268387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395559 0.000000 3 C 2.418168 1.402309 0.000000 4 C 2.790045 2.431591 1.410664 0.000000 5 C 2.423697 2.811446 2.437996 1.399307 0.000000 6 C 1.400957 2.428817 2.801694 2.415317 1.395876 7 H 4.054214 2.673976 2.171223 3.426753 4.597659 8 H 1.089615 2.154544 3.404821 3.879199 3.408301 9 H 2.158420 1.088162 2.164055 3.420412 3.899599 10 C 3.782661 2.523963 1.483160 2.476355 3.766578 11 C 4.270365 3.768445 2.476375 1.495379 2.532731 12 H 3.411619 3.900215 3.425426 2.162407 1.088779 13 H 2.160181 3.411813 3.889679 3.402810 2.156902 14 H 4.885592 4.210163 2.853918 2.183381 3.311183 15 O 4.396357 3.581454 3.045827 3.568290 4.435614 16 O 4.798248 4.128004 2.868221 2.393275 3.465971 17 S 4.665677 3.680397 2.649464 3.020164 4.205109 18 H 4.533979 3.322167 2.171699 2.829392 4.190656 19 H 4.842057 4.601156 3.431996 2.192985 2.694338 6 7 8 9 10 6 C 0.000000 7 H 4.840973 0.000000 8 H 2.159459 4.744671 0.000000 9 H 3.414557 2.450622 2.482736 0.000000 10 C 4.269887 1.101454 4.662093 2.759567 0.000000 11 C 3.792671 3.873876 5.356172 4.635211 2.774957 12 H 2.159320 5.550744 4.308127 4.988363 4.633482 13 H 1.088440 5.907585 2.483192 4.308886 5.354615 14 H 4.531001 3.876323 5.966325 4.961665 2.816584 15 O 4.772227 2.898848 5.093134 3.801340 2.661506 16 O 4.533581 3.645651 5.822214 4.823494 2.657613 17 S 4.885375 2.464811 5.551117 4.028005 1.860110 18 H 4.882498 1.766096 5.454248 3.575944 1.101980 19 H 4.067176 4.963586 5.907841 5.552009 3.868791 11 12 13 14 15 11 C 0.000000 12 H 2.766629 0.000000 13 H 4.673757 2.487650 0.000000 14 H 1.106253 3.548748 5.445685 0.000000 15 O 3.722601 5.158316 5.660333 4.353679 0.000000 16 O 1.444258 3.786185 5.431681 2.066525 2.712952 17 S 2.744609 4.853744 5.875208 3.132060 1.455523 18 H 2.760242 4.933265 5.961776 2.363421 3.579923 19 H 1.106824 2.475635 4.759131 1.804281 4.444169 16 17 18 19 16 O 0.000000 17 S 1.682546 0.000000 18 H 2.865831 2.451645 0.000000 19 H 2.009441 3.589668 3.845014 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8080314 0.8572646 0.7076750 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3496674489 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\IRC.chk" B after Tr= -0.000494 -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) = -0.708350952391E-01 A.U. after 16 cycles NFock= 15 Conv=0.60D-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 -0.001864444 0.000198824 0.001703004 2 6 -0.000467526 -0.000652929 -0.000701014 3 6 0.000445501 -0.001299940 -0.002172275 4 6 0.000962514 -0.001325950 -0.002592300 5 6 -0.000015953 -0.000631687 -0.000557599 6 6 -0.001685930 0.000280570 0.001886860 7 1 -0.000049626 -0.000170168 -0.000166438 8 1 -0.000249318 0.000087530 0.000308382 9 1 -0.000047957 -0.000060711 -0.000071515 10 6 -0.000241274 -0.001551717 -0.000344837 11 6 0.000342909 -0.000454972 -0.002687423 12 1 0.000009742 -0.000051539 -0.000048208 13 1 -0.000224024 0.000090665 0.000345681 14 1 -0.000145635 0.000108984 -0.000238311 15 8 -0.002600914 0.004920022 -0.000421823 16 8 0.002621259 0.000503153 0.000070442 17 16 0.003421587 0.000425461 0.005948087 18 1 -0.000218257 -0.000283862 0.000088345 19 1 0.000007346 -0.000131734 -0.000349059 ------------------------------------------------------------------- Cartesian Forces: Max 0.005948087 RMS 0.001493946 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 25 Maximum DWI gradient std dev = 0.004561524 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26549 NET REACTION COORDINATE UP TO THIS POINT = 5.57332 # 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 -2.612631 -1.130954 -0.174167 2 6 0 -1.464747 -1.392191 0.575612 3 6 0 -0.515547 -0.377888 0.765763 4 6 0 -0.758957 0.911681 0.248172 5 6 0 -1.940175 1.180917 -0.451688 6 6 0 -2.853049 0.150884 -0.685191 7 1 0 0.963683 -1.699364 1.648249 8 1 0 -3.322585 -1.933436 -0.372158 9 1 0 -1.285449 -2.389752 0.971609 10 6 0 0.832793 -0.656430 1.318034 11 6 0 0.370237 1.891060 0.301314 12 1 0 -2.127724 2.178239 -0.846237 13 1 0 -3.747570 0.340286 -1.275682 14 1 0 0.659201 2.166869 1.333089 15 8 0 1.680126 -1.263580 -1.123956 16 8 0 1.530354 1.313619 -0.334146 17 16 0 1.988795 -0.287506 -0.088503 18 1 0 1.093320 -0.019907 2.178971 19 1 0 0.194060 2.812539 -0.286390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395725 0.000000 3 C 2.418334 1.402123 0.000000 4 C 2.790490 2.431703 1.410722 0.000000 5 C 2.423626 2.811097 2.437545 1.399131 0.000000 6 C 1.400733 2.428597 2.801568 2.415615 1.396006 7 H 4.053925 2.672486 2.170991 3.427136 4.597624 8 H 1.089593 2.154710 3.405005 3.879650 3.408310 9 H 2.158422 1.088159 2.163959 3.420528 3.899246 10 C 3.784545 2.524128 1.483444 2.477346 3.767905 11 C 4.272722 3.771226 2.479607 1.495690 2.531663 12 H 3.411389 3.899893 3.425120 2.162273 1.088804 13 H 2.160085 3.411751 3.889633 3.403003 2.156920 14 H 4.883886 4.213293 2.859664 2.182594 3.303677 15 O 4.398573 3.577052 3.029268 3.544520 4.419738 16 O 4.813092 4.137596 2.873449 2.396163 3.475053 17 S 4.678874 3.686235 2.647578 3.016876 4.210104 18 H 4.528328 3.316268 2.171119 2.833156 4.190995 19 H 4.841616 4.601570 3.433569 2.192547 2.691556 6 7 8 9 10 6 C 0.000000 7 H 4.841053 0.000000 8 H 2.159362 4.744357 0.000000 9 H 3.414262 2.448075 2.482712 0.000000 10 C 4.272012 1.101765 4.664189 2.758869 0.000000 11 C 3.793544 3.880407 5.358849 4.638528 2.781615 12 H 2.159213 5.551132 4.307937 4.988040 4.635092 13 H 1.088449 5.908083 2.483300 4.308766 5.357287 14 H 4.524770 3.890988 5.964477 4.967406 2.828671 15 O 4.768951 2.896259 5.103041 3.801879 2.655168 16 O 4.548561 3.650900 5.839164 4.832049 2.664092 17 S 4.898129 2.461809 5.567791 4.032858 1.857631 18 H 4.879182 1.766082 5.447024 3.568253 1.101930 19 H 4.065504 4.969146 5.907490 5.552958 3.875036 11 12 13 14 15 11 C 0.000000 12 H 2.763902 0.000000 13 H 4.674201 2.487247 0.000000 14 H 1.106405 3.537873 5.437069 0.000000 15 O 3.701210 5.140328 5.661739 4.341352 0.000000 16 O 1.443301 3.793592 5.448885 2.065579 2.699664 17 S 2.741868 4.857962 5.891468 3.132524 1.456076 18 H 2.774931 4.935470 5.958069 2.384526 3.577763 19 H 1.107049 2.471123 4.756804 1.804428 4.418671 16 17 18 19 16 O 0.000000 17 S 1.683482 0.000000 18 H 2.878376 2.452534 0.000000 19 H 2.008662 3.587550 3.861273 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8163692 0.8555535 0.7063688 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3672344799 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\IRC.chk" B after Tr= -0.000506 -0.000202 -0.000064 Rot= 1.000000 0.000072 -0.000074 0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.715447825204E-01 A.U. after 16 cycles NFock= 15 Conv=0.54D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.74D-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=1.50D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.61D-08 Max=2.56D-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 -0.001767429 0.000174151 0.001600900 2 6 -0.000514235 -0.000554178 -0.000597838 3 6 0.000250083 -0.001096249 -0.001798006 4 6 0.000756795 -0.001171718 -0.002319569 5 6 -0.000070075 -0.000638421 -0.000621007 6 6 -0.001631658 0.000251573 0.001762104 7 1 -0.000045275 -0.000125003 -0.000114695 8 1 -0.000225449 0.000078234 0.000284496 9 1 -0.000044484 -0.000053946 -0.000070104 10 6 -0.000308752 -0.001176804 -0.000273658 11 6 0.000297107 -0.000482136 -0.002423789 12 1 0.000012241 -0.000058570 -0.000072703 13 1 -0.000207367 0.000082453 0.000326194 14 1 -0.000147725 0.000099861 -0.000224029 15 8 -0.001843670 0.004439281 -0.000636782 16 8 0.002598942 0.000362142 0.000549656 17 16 0.003059337 0.000211748 0.004895835 18 1 -0.000189176 -0.000204732 0.000059592 19 1 0.000020789 -0.000137687 -0.000326595 ------------------------------------------------------------------- Cartesian Forces: Max 0.004895835 RMS 0.001308237 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 25 Maximum DWI gradient std dev = 0.005031108 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 5.83888 # 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 -2.621138 -1.130085 -0.166520 2 6 0 -1.467249 -1.394751 0.573078 3 6 0 -0.514616 -0.382804 0.757567 4 6 0 -0.755538 0.906220 0.237328 5 6 0 -1.940557 1.177993 -0.454833 6 6 0 -2.860942 0.151927 -0.676840 7 1 0 0.961074 -1.706151 1.642769 8 1 0 -3.336267 -1.929893 -0.356418 9 1 0 -1.287972 -2.392771 0.967921 10 6 0 0.831157 -0.661579 1.316622 11 6 0 0.371437 1.888697 0.289927 12 1 0 -2.126987 2.174938 -0.850950 13 1 0 -3.760731 0.344840 -1.258127 14 1 0 0.650755 2.173173 1.322199 15 8 0 1.674480 -1.248276 -1.126859 16 8 0 1.539888 1.314754 -0.331382 17 16 0 1.994150 -0.287200 -0.080154 18 1 0 1.083480 -0.029216 2.183044 19 1 0 0.194987 2.805452 -0.305435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395891 0.000000 3 C 2.418637 1.401993 0.000000 4 C 2.791074 2.431815 1.410771 0.000000 5 C 2.423538 2.810628 2.437070 1.399006 0.000000 6 C 1.400531 2.428350 2.801554 2.416068 1.396140 7 H 4.054334 2.671697 2.170827 3.427317 4.597573 8 H 1.089571 2.154894 3.405314 3.880236 3.408320 9 H 2.158394 1.088158 2.163862 3.420613 3.898776 10 C 3.786496 2.524494 1.483699 2.477997 3.768883 11 C 4.275148 3.773853 2.482638 1.496028 2.530827 12 H 3.411130 3.899459 3.424779 2.162144 1.088836 13 H 2.160019 3.411678 3.889698 3.403339 2.156955 14 H 4.881914 4.216302 2.865295 2.181691 3.295926 15 O 4.403244 3.575151 3.015334 3.522477 4.405325 16 O 4.828929 4.147570 2.878975 2.399857 3.485318 17 S 4.692420 3.692515 2.646662 3.014271 4.215340 18 H 4.522893 3.311027 2.170465 2.835990 4.190531 19 H 4.841313 4.601795 3.434892 2.192070 2.689144 6 7 8 9 10 6 C 0.000000 7 H 4.841575 0.000000 8 H 2.159300 4.744887 0.000000 9 H 3.413936 2.446441 2.482669 0.000000 10 C 4.274024 1.101990 4.666381 2.758501 0.000000 11 C 3.794639 3.885973 5.361572 4.641582 2.787356 12 H 2.159069 5.551361 4.307732 4.987605 4.636250 13 H 1.088453 5.909078 2.483478 4.308636 5.359818 14 H 4.518143 3.904897 5.962320 4.973130 2.840492 15 O 4.767928 2.896452 5.115249 3.804483 2.650661 16 O 4.564955 3.654883 5.857068 4.840529 2.669103 17 S 4.911292 2.459499 5.584632 4.037848 1.855720 18 H 4.875471 1.766067 5.440185 3.561840 1.101925 19 H 4.064215 4.973626 5.907271 5.553569 3.880217 11 12 13 14 15 11 C 0.000000 12 H 2.761459 0.000000 13 H 4.674909 2.486799 0.000000 14 H 1.106585 3.526817 5.427900 0.000000 15 O 3.680462 5.123053 5.665401 4.330382 0.000000 16 O 1.442468 3.802084 5.467737 2.064406 2.687009 17 S 2.739468 4.862100 5.908109 3.134444 1.456519 18 H 2.787343 4.936650 5.953819 2.403918 3.576429 19 H 1.107263 2.467124 4.754991 1.804632 4.392761 16 17 18 19 16 O 0.000000 17 S 1.683961 0.000000 18 H 2.887369 2.453149 0.000000 19 H 2.007887 3.585001 3.875215 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8248104 0.8534409 0.7048650 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3663790004 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\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) = -0.721753767627E-01 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.69D-03 Max=6.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.90D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.84D-08 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.57D-08 Max=2.63D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001646510 0.000163859 0.001519215 2 6 -0.000540586 -0.000455250 -0.000464475 3 6 0.000126875 -0.000926918 -0.001538431 4 6 0.000596933 -0.001031037 -0.002098393 5 6 -0.000118094 -0.000615610 -0.000648295 6 6 -0.001528429 0.000224338 0.001619359 7 1 -0.000041942 -0.000093680 -0.000080170 8 1 -0.000202643 0.000071830 0.000265560 9 1 -0.000044433 -0.000044399 -0.000057040 10 6 -0.000331416 -0.000913031 -0.000270928 11 6 0.000231406 -0.000454844 -0.002180781 12 1 0.000010051 -0.000061056 -0.000084628 13 1 -0.000186647 0.000073160 0.000301581 14 1 -0.000152327 0.000094972 -0.000212898 15 8 -0.001195568 0.003945319 -0.000780604 16 8 0.002484357 0.000296764 0.000953223 17 16 0.002672395 0.000012486 0.004026141 18 1 -0.000162410 -0.000147498 0.000035213 19 1 0.000028987 -0.000139402 -0.000303649 ------------------------------------------------------------------- Cartesian Forces: Max 0.004026141 RMS 0.001149583 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.005788291 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 6.10446 # 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 -2.629977 -1.129149 -0.158367 2 6 0 -1.470161 -1.397085 0.571002 3 6 0 -0.514110 -0.387443 0.749623 4 6 0 -0.752502 0.900846 0.226308 5 6 0 -1.941202 1.174906 -0.458428 6 6 0 -2.869152 0.152931 -0.668310 7 1 0 0.958332 -1.711865 1.638355 8 1 0 -3.350197 -1.926294 -0.339916 9 1 0 -1.290848 -2.395493 0.964844 10 6 0 0.829279 -0.666148 1.314993 11 6 0 0.372367 1.886278 0.278452 12 1 0 -2.126350 2.171251 -0.856744 13 1 0 -3.774172 0.349303 -1.240243 14 1 0 0.641026 2.180138 1.311141 15 8 0 1.670605 -1.233154 -1.130566 16 8 0 1.550012 1.315819 -0.326805 17 16 0 1.999369 -0.287219 -0.072460 18 1 0 1.073988 -0.036800 2.185845 19 1 0 0.196301 2.797765 -0.325431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396045 0.000000 3 C 2.418980 1.401896 0.000000 4 C 2.791732 2.431940 1.410807 0.000000 5 C 2.423452 2.810114 2.436578 1.398921 0.000000 6 C 1.400348 2.428089 2.801564 2.416594 1.396272 7 H 4.055086 2.671311 2.170719 3.427402 4.597525 8 H 1.089549 2.155080 3.405663 3.880895 3.408336 9 H 2.158355 1.088156 2.163771 3.420687 3.898258 10 C 3.788352 2.524919 1.483919 2.478454 3.769624 11 C 4.277578 3.776369 2.485488 1.496370 2.530146 12 H 3.410867 3.898982 3.424419 2.162033 1.088870 13 H 2.159968 3.411590 3.889777 3.403743 2.156997 14 H 4.879579 4.219175 2.870909 2.180681 3.287821 15 O 4.410327 3.575837 3.003884 3.502357 4.392684 16 O 4.845467 4.157805 2.884510 2.404102 3.496534 17 S 4.706067 3.699119 2.646402 3.012234 4.220767 18 H 4.517511 3.306173 2.169732 2.838138 4.189484 19 H 4.841117 4.601896 3.435982 2.191562 2.687057 6 7 8 9 10 6 C 0.000000 7 H 4.842293 0.000000 8 H 2.159264 4.745835 0.000000 9 H 3.413605 2.445358 2.482632 0.000000 10 C 4.275836 1.102152 4.668480 2.758293 0.000000 11 C 3.795826 3.890928 5.364285 4.644457 2.792502 12 H 2.158907 5.551519 4.307526 4.987123 4.637134 13 H 1.088453 5.910273 2.483684 4.308505 5.362102 14 H 4.511003 3.918601 5.959751 4.978801 2.852508 15 O 4.769099 2.898865 5.129719 3.809459 2.647656 16 O 4.582352 3.657705 5.875671 4.848988 2.672667 17 S 4.924558 2.457694 5.601424 4.043062 1.854110 18 H 4.871401 1.766058 5.433513 3.556223 1.101973 19 H 4.063215 4.977339 5.907164 5.553949 3.884629 11 12 13 14 15 11 C 0.000000 12 H 2.759250 0.000000 13 H 4.675736 2.486339 0.000000 14 H 1.106788 3.515419 5.418071 0.000000 15 O 3.660821 5.107036 5.671137 4.321172 0.000000 16 O 1.441738 3.811592 5.487755 2.063049 2.675414 17 S 2.737584 4.866285 5.924749 3.138041 1.456869 18 H 2.797972 4.937104 5.949101 2.422267 3.575723 19 H 1.107466 2.463640 4.753578 1.804885 4.366935 16 17 18 19 16 O 0.000000 17 S 1.684145 0.000000 18 H 2.893024 2.453361 0.000000 19 H 2.007161 3.582202 3.887364 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8332011 0.8510160 0.7031849 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3482424069 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\IRC.chk" B after Tr= -0.000540 -0.000145 -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) = -0.727382323817E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-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=7.92D-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 -0.001518930 0.000161490 0.001448063 2 6 -0.000554151 -0.000359699 -0.000324844 3 6 0.000047094 -0.000783600 -0.001343744 4 6 0.000470645 -0.000903344 -0.001905591 5 6 -0.000156980 -0.000578503 -0.000651861 6 6 -0.001400303 0.000198092 0.001465443 7 1 -0.000039760 -0.000073019 -0.000059885 8 1 -0.000181406 0.000067605 0.000249829 9 1 -0.000045729 -0.000034092 -0.000039093 10 6 -0.000332062 -0.000737688 -0.000297618 11 6 0.000163919 -0.000403080 -0.001960483 12 1 0.000005910 -0.000060729 -0.000088962 13 1 -0.000164687 0.000063704 0.000273495 14 1 -0.000156141 0.000091536 -0.000205026 15 8 -0.000661515 0.003462702 -0.000860322 16 8 0.002314931 0.000269220 0.001274318 17 16 0.002313142 -0.000131900 0.003290728 18 1 -0.000138542 -0.000109397 0.000016217 19 1 0.000034564 -0.000139299 -0.000280664 ------------------------------------------------------------------- Cartesian Forces: Max 0.003462702 RMS 0.001014190 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 24 Maximum DWI gradient std dev = 0.006854096 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 6.37006 # 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 -2.639052 -1.128108 -0.149697 2 6 0 -1.473474 -1.399129 0.569528 3 6 0 -0.513937 -0.391799 0.741843 4 6 0 -0.749822 0.895596 0.215145 5 6 0 -1.942102 1.171724 -0.462405 6 6 0 -2.877502 0.153883 -0.659763 7 1 0 0.955417 -1.716903 1.634472 8 1 0 -3.364303 -1.922580 -0.322600 9 1 0 -1.294188 -2.397778 0.962766 10 6 0 0.827233 -0.670374 1.312995 11 6 0 0.372961 1.883921 0.266942 12 1 0 -2.125921 2.167293 -0.863359 13 1 0 -3.787597 0.353582 -1.222410 14 1 0 0.629995 2.187862 1.299905 15 8 0 1.668497 -1.218441 -1.134931 16 8 0 1.560494 1.316899 -0.320441 17 16 0 2.004408 -0.287511 -0.065449 18 1 0 1.064939 -0.043240 2.187497 19 1 0 0.197918 2.789585 -0.346279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396177 0.000000 3 C 2.419320 1.401827 0.000000 4 C 2.792432 2.432082 1.410829 0.000000 5 C 2.423377 2.809588 2.436078 1.398876 0.000000 6 C 1.400188 2.427817 2.801555 2.417152 1.396397 7 H 4.055878 2.671067 2.170643 3.427460 4.597465 8 H 1.089527 2.155256 3.406012 3.881597 3.408360 9 H 2.158308 1.088154 2.163690 3.420758 3.897724 10 C 3.790003 2.525288 1.484101 2.478838 3.770224 11 C 4.279968 3.778795 2.488176 1.496700 2.529563 12 H 3.410614 3.898489 3.424050 2.161951 1.088903 13 H 2.159925 3.411481 3.889825 3.404177 2.157039 14 H 4.876851 4.221912 2.876572 2.179576 3.279323 15 O 4.419708 3.579079 2.994768 3.484268 4.381964 16 O 4.862448 4.168191 2.889872 2.408716 3.508477 17 S 4.719684 3.706016 2.646631 3.010690 4.226332 18 H 4.512091 3.301484 2.168930 2.839884 4.188128 19 H 4.841009 4.601910 3.436852 2.191028 2.685264 6 7 8 9 10 6 C 0.000000 7 H 4.842997 0.000000 8 H 2.159248 4.746832 0.000000 9 H 3.413277 2.444485 2.482610 0.000000 10 C 4.277410 1.102271 4.670349 2.758081 0.000000 11 C 3.797015 3.895552 5.366950 4.647204 2.797322 12 H 2.158737 5.551647 4.307328 4.986621 4.637886 13 H 1.088451 5.911419 2.483898 4.308372 5.364086 14 H 4.503322 3.932560 5.956734 4.984400 2.865064 15 O 4.772333 2.902851 5.146335 3.816893 2.645835 16 O 4.600387 3.659475 5.894731 4.857433 2.674890 17 S 4.937720 2.456273 5.618063 4.048604 1.852683 18 H 4.867092 1.766063 5.426849 3.550957 1.102068 19 H 4.062438 4.980524 5.907155 5.554162 3.888515 11 12 13 14 15 11 C 0.000000 12 H 2.757225 0.000000 13 H 4.676574 2.485887 0.000000 14 H 1.107005 3.503599 5.407567 0.000000 15 O 3.642569 5.092597 5.678721 4.313910 0.000000 16 O 1.441099 3.821987 5.508503 2.061535 2.665147 17 S 2.736278 4.870558 5.941117 3.143354 1.457141 18 H 2.807368 4.937182 5.944076 2.440249 3.575459 19 H 1.107659 2.460659 4.752478 1.805183 4.341526 16 17 18 19 16 O 0.000000 17 S 1.684105 0.000000 18 H 2.895739 2.453168 0.000000 19 H 2.006511 3.579216 3.898288 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8414276 0.8483470 0.7013496 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3138985498 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\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) = -0.732428578608E-01 A.U. after 14 cycles NFock= 13 Conv=0.65D-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=5.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.40D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.85D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=1.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.49D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001394156 0.000163724 0.001379989 2 6 -0.000559980 -0.000271592 -0.000192514 3 6 -0.000006777 -0.000663382 -0.001185368 4 6 0.000370518 -0.000790329 -0.001728039 5 6 -0.000183858 -0.000536514 -0.000640432 6 6 -0.001263430 0.000174208 0.001308278 7 1 -0.000037983 -0.000060182 -0.000050290 8 1 -0.000161927 0.000064935 0.000235628 9 1 -0.000047416 -0.000024212 -0.000020424 10 6 -0.000319988 -0.000626605 -0.000335202 11 6 0.000104680 -0.000345228 -0.001762720 12 1 0.000001825 -0.000058886 -0.000089093 13 1 -0.000143387 0.000054920 0.000243747 14 1 -0.000157438 0.000087957 -0.000199886 15 8 -0.000237094 0.003010711 -0.000888156 16 8 0.002114411 0.000259612 0.001509875 17 16 0.002000797 -0.000214524 0.002670003 18 1 -0.000117465 -0.000085988 0.000002305 19 1 0.000038667 -0.000138626 -0.000257700 ------------------------------------------------------------------- Cartesian Forces: Max 0.003010711 RMS 0.000899167 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 15 Maximum DWI gradient std dev = 0.008209478 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 6.63567 # 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 -2.648295 -1.126928 -0.140533 2 6 0 -1.477187 -1.400841 0.568745 3 6 0 -0.514035 -0.395879 0.734212 4 6 0 -0.747473 0.890488 0.203918 5 6 0 -1.943224 1.168488 -0.466705 6 6 0 -2.885851 0.154783 -0.651342 7 1 0 0.952331 -1.721627 1.630622 8 1 0 -3.378525 -1.918701 -0.304494 9 1 0 -1.298067 -2.399546 0.961913 10 6 0 0.825082 -0.674466 1.310533 11 6 0 0.373201 1.881683 0.255443 12 1 0 -2.125710 2.163138 -0.870623 13 1 0 -3.800768 0.357630 -1.204962 14 1 0 0.617765 2.196355 1.288466 15 8 0 1.668080 -1.204292 -1.139799 16 8 0 1.571124 1.318041 -0.312411 17 16 0 2.009261 -0.287986 -0.059130 18 1 0 1.056410 -0.049091 2.188167 19 1 0 0.199780 2.780981 -0.367855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396280 0.000000 3 C 2.419644 1.401781 0.000000 4 C 2.793159 2.432236 1.410831 0.000000 5 C 2.423313 2.809056 2.435575 1.398870 0.000000 6 C 1.400051 2.427532 2.801517 2.417724 1.396508 7 H 4.056496 2.670776 2.170573 3.427530 4.597367 8 H 1.089506 2.155415 3.406348 3.882326 3.408392 9 H 2.158254 1.088153 2.163617 3.420824 3.897184 10 C 3.791393 2.525532 1.484248 2.479236 3.770752 11 C 4.282286 3.781145 2.490722 1.497008 2.529025 12 H 3.410375 3.897988 3.423676 2.161900 1.088935 13 H 2.159888 3.411347 3.889831 3.404627 2.157078 14 H 4.873745 4.224528 2.882333 2.178396 3.270443 15 O 4.431208 3.584753 2.987821 3.468224 4.373174 16 O 4.879642 4.178631 2.894966 2.413564 3.520910 17 S 4.733209 3.713218 2.647273 3.009581 4.231970 18 H 4.506596 3.296796 2.168073 2.841487 4.186722 19 H 4.840966 4.601855 3.437516 2.190474 2.683723 6 7 8 9 10 6 C 0.000000 7 H 4.843543 0.000000 8 H 2.159251 4.747613 0.000000 9 H 3.412953 2.443570 2.482601 0.000000 10 C 4.278742 1.102359 4.671911 2.757753 0.000000 11 C 3.798139 3.900045 5.369534 4.649856 2.802019 12 H 2.158561 5.551753 4.307140 4.986107 4.638600 13 H 1.088446 5.912343 2.484112 4.308234 5.365764 14 H 4.495130 3.947098 5.953280 4.989925 2.878381 15 O 4.777443 2.907777 5.164914 3.826728 2.644898 16 O 4.618730 3.660309 5.914016 4.865862 2.675931 17 S 4.950644 2.455135 5.634507 4.054581 1.851384 18 H 4.862694 1.766087 5.420097 3.545687 1.102201 19 H 4.061822 4.983344 5.907223 5.554249 3.892056 11 12 13 14 15 11 C 0.000000 12 H 2.755322 0.000000 13 H 4.677343 2.485449 0.000000 14 H 1.107233 3.491335 5.396436 0.000000 15 O 3.625832 5.079850 5.687895 4.308599 0.000000 16 O 1.440545 3.833063 5.529580 2.059887 2.656338 17 S 2.735528 4.874886 5.957028 3.150274 1.457349 18 H 2.816040 4.937209 5.938932 2.458434 3.575470 19 H 1.107841 2.458131 4.751606 1.805519 4.316734 16 17 18 19 16 O 0.000000 17 S 1.683876 0.000000 18 H 2.896009 2.452618 0.000000 19 H 2.005953 3.576044 3.908499 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8494149 0.8454895 0.6993831 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2646949355 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\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) = -0.736972336194E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=5.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.36D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.81D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.46D-08 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.46D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.88D-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 -0.001276509 0.000168873 0.001310706 2 6 -0.000560223 -0.000194027 -0.000074824 3 6 -0.000044589 -0.000564940 -0.001048714 4 6 0.000291873 -0.000693011 -0.001560332 5 6 -0.000197637 -0.000494546 -0.000619571 6 6 -0.001127476 0.000153958 0.001154769 7 1 -0.000036030 -0.000052773 -0.000047681 8 1 -0.000144268 0.000063342 0.000221903 9 1 -0.000049038 -0.000015342 -0.000003321 10 6 -0.000300252 -0.000559207 -0.000372612 11 6 0.000057873 -0.000291183 -0.001585947 12 1 -0.000001162 -0.000056324 -0.000086986 13 1 -0.000123765 0.000047312 0.000214008 14 1 -0.000155568 0.000083445 -0.000196564 15 8 0.000088175 0.002602906 -0.000878130 16 8 0.001898040 0.000256759 0.001661802 17 16 0.001737883 -0.000244605 0.002153534 18 1 -0.000099071 -0.000072845 -0.000007244 19 1 0.000041745 -0.000137792 -0.000234793 ------------------------------------------------------------------- Cartesian Forces: Max 0.002602906 RMS 0.000801478 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 75 Maximum DWI gradient std dev = 0.009825390 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 6.90130 # 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 -2.657654 -1.125578 -0.130924 2 6 0 -1.481298 -1.402204 0.568695 3 6 0 -0.514364 -0.399713 0.726750 4 6 0 -0.745423 0.885517 0.192720 5 6 0 -1.944508 1.165219 -0.471279 6 6 0 -2.894093 0.155643 -0.643161 7 1 0 0.949104 -1.726332 1.626403 8 1 0 -3.392817 -1.914607 -0.285679 9 1 0 -1.302533 -2.400769 0.962379 10 6 0 0.822878 -0.678593 1.307564 11 6 0 0.373100 1.879578 0.243993 12 1 0 -2.125661 2.158833 -0.878417 13 1 0 -3.813510 0.361446 -1.188158 14 1 0 0.604515 2.205556 1.276788 15 8 0 1.669224 -1.190783 -1.145027 16 8 0 1.581706 1.319263 -0.302917 17 16 0 2.013941 -0.288555 -0.053478 18 1 0 1.048439 -0.054823 2.188037 19 1 0 0.201846 2.771989 -0.390014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396354 0.000000 3 C 2.419955 1.401760 0.000000 4 C 2.793901 2.432394 1.410813 0.000000 5 C 2.423256 2.808518 2.435077 1.398905 0.000000 6 C 1.399935 2.427236 2.801462 2.418305 1.396602 7 H 4.056823 2.670329 2.170491 3.427627 4.597209 8 H 1.089486 2.155555 3.406671 3.883073 3.408427 9 H 2.158189 1.088153 2.163552 3.420881 3.896637 10 C 3.792512 2.525622 1.484363 2.479695 3.771253 11 C 4.284507 3.783427 2.493154 1.497291 2.528484 12 H 3.410150 3.897476 3.423303 2.161880 1.088966 13 H 2.159858 3.411188 3.889807 3.405089 2.157112 14 H 4.870304 4.227049 2.888228 2.177162 3.261220 15 O 4.444607 3.592677 2.982850 3.454144 4.366205 16 O 4.896837 4.189043 2.899759 2.418537 3.533591 17 S 4.746621 3.720754 2.648290 3.008845 4.237610 18 H 4.501025 3.292002 2.167178 2.843144 4.185475 19 H 4.840961 4.601737 3.437996 2.189902 2.682378 6 7 8 9 10 6 C 0.000000 7 H 4.843853 0.000000 8 H 2.159272 4.748029 0.000000 9 H 3.412633 2.442471 2.482597 0.000000 10 C 4.279854 1.102428 4.673140 2.757248 0.000000 11 C 3.799151 3.904539 5.372013 4.652440 2.806728 12 H 2.158380 5.551829 4.306964 4.985583 4.639330 13 H 1.088441 5.912957 2.484324 4.308091 5.367159 14 H 4.486491 3.962413 5.949429 4.995390 2.892568 15 O 4.784203 2.913110 5.185235 3.838824 2.644587 16 O 4.637085 3.660343 5.933304 4.874264 2.675985 17 S 4.963249 2.454197 5.650752 4.061086 1.850189 18 H 4.858347 1.766138 5.413208 3.540165 1.102361 19 H 4.061304 4.985903 5.907340 5.554238 3.895378 11 12 13 14 15 11 C 0.000000 12 H 2.753470 0.000000 13 H 4.677979 2.485030 0.000000 14 H 1.107465 3.478642 5.384760 0.000000 15 O 3.610600 5.068743 5.698390 4.305103 0.000000 16 O 1.440067 3.844561 5.550623 2.058127 2.648988 17 S 2.735261 4.879194 5.972368 3.158589 1.457506 18 H 2.824411 4.937441 5.933845 2.477248 3.575624 19 H 1.108012 2.455969 4.750877 1.805884 4.292646 16 17 18 19 16 O 0.000000 17 S 1.683486 0.000000 18 H 2.894363 2.451778 0.000000 19 H 2.005497 3.572657 3.918410 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8571230 0.8424906 0.6973116 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2023423761 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\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) = -0.741078902786E-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=7.62D-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 -0.001167091 0.000175613 0.001238546 2 6 -0.000555462 -0.000128548 0.000024550 3 6 -0.000071549 -0.000486146 -0.000926892 4 6 0.000231063 -0.000611110 -0.001401225 5 6 -0.000199483 -0.000454718 -0.000592673 6 6 -0.000997675 0.000137967 0.001009973 7 1 -0.000033682 -0.000048823 -0.000048951 8 1 -0.000128337 0.000062475 0.000208162 9 1 -0.000050307 -0.000007725 0.000011129 10 6 -0.000276278 -0.000519440 -0.000403015 11 6 0.000024201 -0.000245339 -0.001427975 12 1 -0.000002756 -0.000053499 -0.000083664 13 1 -0.000106216 0.000041040 0.000185574 14 1 -0.000150575 0.000077761 -0.000194063 15 8 0.000328068 0.002246621 -0.000843239 16 8 0.001676491 0.000254167 0.001737048 17 16 0.001518884 -0.000237254 0.001732119 18 1 -0.000083266 -0.000066299 -0.000013306 19 1 0.000043973 -0.000136742 -0.000212097 ------------------------------------------------------------------- Cartesian Forces: Max 0.002246621 RMS 0.000717933 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 74 Maximum DWI gradient std dev = 0.011662859 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 7.16696 # 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 -2.667093 -1.124033 -0.120930 2 6 0 -1.485798 -1.403223 0.569378 3 6 0 -0.514892 -0.403348 0.719489 4 6 0 -0.743631 0.880662 0.181641 5 6 0 -1.945889 1.161930 -0.476082 6 6 0 -2.902151 0.156484 -0.635300 7 1 0 0.945785 -1.731243 1.621532 8 1 0 -3.407144 -1.910252 -0.266259 9 1 0 -1.307614 -2.401456 0.964170 10 6 0 0.820662 -0.682886 1.304088 11 6 0 0.372698 1.877588 0.232613 12 1 0 -2.125681 2.154408 -0.886660 13 1 0 -3.825705 0.365058 -1.172176 14 1 0 0.590464 2.215363 1.264834 15 8 0 1.671770 -1.177915 -1.150500 16 8 0 1.592074 1.320559 -0.292208 17 16 0 2.018472 -0.289136 -0.048439 18 1 0 1.041033 -0.060803 2.187288 19 1 0 0.204082 2.762635 -0.412606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396399 0.000000 3 C 2.420260 1.401764 0.000000 4 C 2.794648 2.432547 1.410774 0.000000 5 C 2.423199 2.807967 2.434592 1.398977 0.000000 6 C 1.399840 2.426930 2.801405 2.418892 1.396678 7 H 4.056817 2.669686 2.170383 3.427748 4.596978 8 H 1.089466 2.155675 3.406989 3.883827 3.408459 9 H 2.158110 1.088155 2.163496 3.420925 3.896080 10 C 3.793379 2.525558 1.484454 2.480238 3.771758 11 C 4.286613 3.785649 2.495503 1.497548 2.527896 12 H 3.409933 3.896952 3.422933 2.161888 1.088996 13 H 2.159836 3.411010 3.889772 3.405562 2.157141 14 H 4.866579 4.229502 2.894281 2.175901 3.251707 15 O 4.459670 3.602636 2.979649 3.441874 4.360868 16 O 4.913844 4.199358 2.904254 2.423542 3.546287 17 S 4.759919 3.728645 2.649659 3.008417 4.243186 18 H 4.495390 3.287035 2.166258 2.844996 4.184533 19 H 4.840961 4.601561 3.438315 2.189317 2.681168 6 7 8 9 10 6 C 0.000000 7 H 4.843905 0.000000 8 H 2.159307 4.748030 0.000000 9 H 3.412317 2.441130 2.482592 0.000000 10 C 4.280783 1.102487 4.674051 2.756553 0.000000 11 C 3.800014 3.909116 5.374366 4.654981 2.811541 12 H 2.158191 5.551866 4.306797 4.985048 4.640103 13 H 1.088435 5.913239 2.484535 4.307941 5.368314 14 H 4.477483 3.978591 5.945235 5.000812 2.907642 15 O 4.792370 2.918457 5.207069 3.853000 2.644700 16 O 4.655195 3.659724 5.952393 4.882629 2.675262 17 S 4.975491 2.453392 5.666812 4.068184 1.849086 18 H 4.854165 1.766216 5.406166 3.534235 1.102539 19 H 4.060825 4.988264 5.907473 5.554149 3.898567 11 12 13 14 15 11 C 0.000000 12 H 2.751599 0.000000 13 H 4.678436 2.484627 0.000000 14 H 1.107698 3.465558 5.372634 0.000000 15 O 3.596761 5.059113 5.709945 4.303184 0.000000 16 O 1.439652 3.856213 5.571324 2.056278 2.642988 17 S 2.735372 4.883393 5.987082 3.168029 1.457623 18 H 2.832806 4.938056 5.928954 2.496972 3.575835 19 H 1.108173 2.454071 4.750211 1.806268 4.269254 16 17 18 19 16 O 0.000000 17 S 1.682961 0.000000 18 H 2.891316 2.450714 0.000000 19 H 2.005144 3.569025 3.928326 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8645414 0.8393897 0.6951629 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1288262197 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\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) = -0.744800117142E-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 -0.001065470 0.000182817 0.001163251 2 6 -0.000545375 -0.000075177 0.000104492 3 6 -0.000090621 -0.000424066 -0.000816747 4 6 0.000184647 -0.000542790 -0.001251202 5 6 -0.000191876 -0.000417652 -0.000561663 6 6 -0.000876756 0.000125863 0.000877070 7 1 -0.000030982 -0.000046786 -0.000051840 8 1 -0.000113932 0.000062027 0.000194258 9 1 -0.000051012 -0.000001385 0.000022541 10 6 -0.000250597 -0.000495543 -0.000422953 11 6 0.000002384 -0.000208731 -0.001286462 12 1 -0.000003119 -0.000050629 -0.000079629 13 1 -0.000090764 0.000036013 0.000159325 14 1 -0.000142908 0.000070994 -0.000191559 15 8 0.000497302 0.001943258 -0.000793667 16 8 0.001457992 0.000248383 0.001746525 17 16 0.001335532 -0.000207693 0.001394893 18 1 -0.000069896 -0.000063630 -0.000016770 19 1 0.000045448 -0.000135272 -0.000189862 ------------------------------------------------------------------- Cartesian Forces: Max 0.001943258 RMS 0.000645502 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 = 0.000000029 at pt 73 Maximum DWI gradient std dev = 0.013674498 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 7.43265 # 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 -2.676582 -1.122271 -0.110612 2 6 0 -1.490670 -1.403916 0.570767 3 6 0 -0.515595 -0.406833 0.712458 4 6 0 -0.742056 0.875892 0.170750 5 6 0 -1.947302 1.158626 -0.481075 6 6 0 -2.909975 0.157329 -0.627804 7 1 0 0.942422 -1.736512 1.615842 8 1 0 -3.421480 -1.905595 -0.246345 9 1 0 -1.313307 -2.401640 0.967224 10 6 0 0.818463 -0.687435 1.300136 11 6 0 0.372042 1.875680 0.221311 12 1 0 -2.125677 2.149882 -0.895286 13 1 0 -3.837289 0.368510 -1.157113 14 1 0 0.575838 2.225654 1.252568 15 8 0 1.675551 -1.165627 -1.156135 16 8 0 1.602090 1.321909 -0.280551 17 16 0 2.022875 -0.289670 -0.043935 18 1 0 1.034167 -0.067290 2.186084 19 1 0 0.206465 2.752930 -0.435498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396420 0.000000 3 C 2.420570 1.401792 0.000000 4 C 2.795391 2.432686 1.410715 0.000000 5 C 2.423135 2.807402 2.434125 1.399083 0.000000 6 C 1.399763 2.426620 2.801363 2.419482 1.396734 7 H 4.056491 2.668846 2.170245 3.427887 4.596671 8 H 1.089446 2.155778 3.407309 3.884579 3.408482 9 H 2.158016 1.088158 2.163447 3.420952 3.895511 10 C 3.794025 2.525355 1.484525 2.480871 3.772281 11 C 4.288588 3.787818 2.497798 1.497780 2.527225 12 H 3.409721 3.896412 3.422572 2.161919 1.089026 13 H 2.159823 3.410819 3.889744 3.406043 2.157166 14 H 4.862623 4.231913 2.900506 2.174634 3.241960 15 O 4.476165 3.614405 2.978008 3.431217 4.356939 16 O 4.930509 4.209516 2.908472 2.428502 3.558799 17 S 4.773108 3.736897 2.651356 3.008233 4.248641 18 H 4.489705 3.281862 2.165324 2.847126 4.183989 19 H 4.840939 4.601327 3.438500 2.188722 2.680036 6 7 8 9 10 6 C 0.000000 7 H 4.843711 0.000000 8 H 2.159352 4.747627 0.000000 9 H 3.412005 2.439552 2.482579 0.000000 10 C 4.281568 1.102542 4.674680 2.755680 0.000000 11 C 3.800705 3.913820 5.376574 4.657494 2.816507 12 H 2.157995 5.551851 4.306638 4.984500 4.640927 13 H 1.088429 5.913209 2.484744 4.307786 5.369276 14 H 4.468183 3.995637 5.940750 5.006210 2.923562 15 O 4.801707 2.923567 5.230200 3.869064 2.645096 16 O 4.672853 3.658607 5.971114 4.890940 2.673968 17 S 4.987355 2.452670 5.682709 4.075901 1.848067 18 H 4.850224 1.766323 5.398969 3.527810 1.102729 19 H 4.060336 4.990463 5.907590 5.554001 3.901676 11 12 13 14 15 11 C 0.000000 12 H 2.749649 0.000000 13 H 4.678684 2.484242 0.000000 14 H 1.107929 3.452130 5.360153 0.000000 15 O 3.584138 5.050740 5.722324 4.302559 0.000000 16 O 1.439287 3.867775 5.591438 2.054362 2.638159 17 S 2.735754 4.887401 6.001157 3.178316 1.457712 18 H 2.841456 4.939160 5.924354 2.517759 3.576051 19 H 1.108324 2.452337 4.749541 1.806662 4.246484 16 17 18 19 16 O 0.000000 17 S 1.682330 0.000000 18 H 2.887334 2.449486 0.000000 19 H 2.004894 3.565120 3.938455 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8716814 0.8362198 0.6929633 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0462257108 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\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) = -0.748176302525E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.54D-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=7.37D-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 -0.000970508 0.000189300 0.001085321 2 6 -0.000529729 -0.000032948 0.000165451 3 6 -0.000103610 -0.000375099 -0.000716813 4 6 0.000149433 -0.000485520 -0.001111014 5 6 -0.000178021 -0.000383295 -0.000527676 6 6 -0.000765935 0.000116866 0.000757634 7 1 -0.000028095 -0.000045536 -0.000054915 8 1 -0.000100795 0.000061726 0.000180200 9 1 -0.000050995 0.000003762 0.000030947 10 6 -0.000224979 -0.000479338 -0.000431523 11 6 -0.000009709 -0.000180530 -0.001159214 12 1 -0.000002621 -0.000047808 -0.000075108 13 1 -0.000077262 0.000032008 0.000135746 14 1 -0.000133215 0.000063416 -0.000188527 15 8 0.000609769 0.001689344 -0.000736497 16 8 0.001248979 0.000238232 0.001703453 17 16 0.001179741 -0.000168393 0.001129340 18 1 -0.000058722 -0.000062968 -0.000018440 19 1 0.000046273 -0.000133220 -0.000168364 ------------------------------------------------------------------- Cartesian Forces: Max 0.001703453 RMS 0.000581611 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000033 at pt 73 Maximum DWI gradient std dev = 0.015824225 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 7.69835 # 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 -2.686095 -1.120280 -0.100030 2 6 0 -1.495886 -1.404310 0.572814 3 6 0 -0.516452 -0.410218 0.705677 4 6 0 -0.740659 0.871176 0.160100 5 6 0 -1.948693 1.155309 -0.486222 6 6 0 -2.917536 0.158200 -0.620690 7 1 0 0.939054 -1.742236 1.609252 8 1 0 -3.435803 -1.900608 -0.226043 9 1 0 -1.319590 -2.401365 0.971440 10 6 0 0.816298 -0.692297 1.295754 11 6 0 0.371185 1.873815 0.210084 12 1 0 -2.125567 2.145269 -0.904240 13 1 0 -3.848241 0.371851 -1.143000 14 1 0 0.560841 2.236311 1.239956 15 8 0 1.680407 -1.153825 -1.161875 16 8 0 1.611654 1.323286 -0.268197 17 16 0 2.027172 -0.290118 -0.039877 18 1 0 1.027797 -0.074452 2.184565 19 1 0 0.208981 2.742879 -0.458583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396421 0.000000 3 C 2.420889 1.401842 0.000000 4 C 2.796120 2.432805 1.410637 0.000000 5 C 2.423059 2.806821 2.433683 1.399217 0.000000 6 C 1.399701 2.426309 2.801348 2.420074 1.396770 7 H 4.055882 2.667832 2.170073 3.428032 4.596288 8 H 1.089427 2.155867 3.407634 3.885317 3.408492 9 H 2.157907 1.088164 2.163406 3.420959 3.894930 10 C 3.794489 2.525035 1.484582 2.481587 3.772832 11 C 4.290424 3.789938 2.500064 1.497992 2.526445 12 H 3.409510 3.895857 3.422222 2.161967 1.089057 13 H 2.159821 3.410622 3.889737 3.406532 2.157184 14 H 4.858483 4.234303 2.906911 2.173381 3.232030 15 O 4.493882 3.627771 2.977733 3.421959 4.354190 16 O 4.946710 4.219465 2.912439 2.433356 3.570970 17 S 4.786196 3.745497 2.653356 3.008235 4.253937 18 H 4.483985 3.276468 2.164383 2.849580 4.183887 19 H 4.840870 4.601036 3.438572 2.188117 2.678936 6 7 8 9 10 6 C 0.000000 7 H 4.843303 0.000000 8 H 2.159406 4.746869 0.000000 9 H 3.411697 2.437771 2.482555 0.000000 10 C 4.282245 1.102598 4.675066 2.754653 0.000000 11 C 3.801211 3.918670 5.378627 4.659994 2.821655 12 H 2.157791 5.551778 4.306482 4.983940 4.641802 13 H 1.088424 5.912905 2.484952 4.307628 5.370089 14 H 4.458660 4.013509 5.936026 5.011602 2.940257 15 O 4.812002 2.928306 5.254433 3.886820 2.645682 16 O 4.689908 3.657134 5.989331 4.899175 2.672285 17 S 4.998846 2.451994 5.698458 4.084231 1.847125 18 H 4.846569 1.766455 5.391623 3.520856 1.102927 19 H 4.059797 4.992515 5.907664 5.553805 3.904737 11 12 13 14 15 11 C 0.000000 12 H 2.747576 0.000000 13 H 4.678705 2.483873 0.000000 14 H 1.108155 3.438408 5.347400 0.000000 15 O 3.572526 5.043395 5.735328 4.302934 0.000000 16 O 1.438958 3.879050 5.610790 2.052401 2.634286 17 S 2.736307 4.891163 6.014612 3.189191 1.457778 18 H 2.850519 4.940808 5.920103 2.539676 3.576256 19 H 1.108467 2.450686 4.748815 1.807056 4.224218 16 17 18 19 16 O 0.000000 17 S 1.681623 0.000000 18 H 2.882811 2.448143 0.000000 19 H 2.004741 3.560927 3.948930 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8785676 0.8330074 0.6907360 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9565286582 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\IRC.chk" B after Tr= -0.000576 -0.000109 -0.000155 Rot= 1.000000 0.000213 -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) = -0.751238813500E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.49D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=5.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.92D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.92D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.74D-06 Max=7.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.16D-08 Max=1.36D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.35D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.72D-09 Max=6.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000881077 0.000194057 0.001005494 2 6 -0.000508483 -0.000000375 0.000208867 3 6 -0.000111783 -0.000335775 -0.000626322 4 6 0.000122569 -0.000436589 -0.000981261 5 6 -0.000160954 -0.000351280 -0.000491352 6 6 -0.000665608 0.000109957 0.000652048 7 1 -0.000025202 -0.000044319 -0.000057376 8 1 -0.000088679 0.000061332 0.000166061 9 1 -0.000050171 0.000007846 0.000036596 10 6 -0.000200505 -0.000465447 -0.000429492 11 6 -0.000014397 -0.000159039 -0.001044352 12 1 -0.000001673 -0.000045062 -0.000070207 13 1 -0.000065512 0.000028770 0.000115009 14 1 -0.000122188 0.000055359 -0.000184761 15 8 0.000677527 0.001478273 -0.000676070 16 8 0.001054204 0.000224037 0.001621650 17 16 0.001044822 -0.000128102 0.000922277 18 1 -0.000049452 -0.000063096 -0.000018970 19 1 0.000046563 -0.000130547 -0.000147839 ------------------------------------------------------------------- Cartesian Forces: Max 0.001621650 RMS 0.000524276 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 73 Maximum DWI gradient std dev = 0.018102220 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 7.96408 # 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 -2.695610 -1.118055 -0.089238 2 6 0 -1.501411 -1.404436 0.575457 3 6 0 -0.517443 -0.413542 0.699157 4 6 0 -0.739407 0.866489 0.149720 5 6 0 -1.950027 1.151983 -0.491486 6 6 0 -2.924824 0.159115 -0.613949 7 1 0 0.935707 -1.748463 1.601747 8 1 0 -3.450089 -1.895273 -0.205450 9 1 0 -1.326418 -2.400679 0.976696 10 6 0 0.814178 -0.697502 1.290998 11 6 0 0.370176 1.871955 0.198917 12 1 0 -2.125300 2.140580 -0.913466 13 1 0 -3.858569 0.375125 -1.129815 14 1 0 0.545646 2.247232 1.226962 15 8 0 1.686192 -1.142399 -1.167684 16 8 0 1.620703 1.324659 -0.255367 17 16 0 2.031379 -0.290461 -0.036175 18 1 0 1.021870 -0.082386 2.182844 19 1 0 0.211624 2.732482 -0.481786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396405 0.000000 3 C 2.421223 1.401915 0.000000 4 C 2.796828 2.432899 1.410542 0.000000 5 C 2.422967 2.806225 2.433269 1.399376 0.000000 6 C 1.399651 2.426002 2.801369 2.420665 1.396787 7 H 4.055035 2.666677 2.169868 3.428172 4.595832 8 H 1.089409 2.155942 3.407969 3.886035 3.408485 9 H 2.157784 1.088171 2.163373 3.420944 3.894337 10 C 3.794803 2.524619 1.484628 2.482380 3.773417 11 C 4.292114 3.792012 2.502320 1.498185 2.525542 12 H 3.409297 3.895288 3.421885 2.162030 1.089088 13 H 2.159828 3.410423 3.889763 3.407025 2.157198 14 H 4.854203 4.236694 2.913495 2.172157 3.221959 15 O 4.512630 3.642529 2.978647 3.413900 4.352416 16 O 4.962359 4.229163 2.916184 2.438060 3.582692 17 S 4.799183 3.754415 2.655627 3.008379 4.259055 18 H 4.478240 3.270849 2.163441 2.852377 4.184242 19 H 4.840737 4.600688 3.438551 2.187507 2.677836 6 7 8 9 10 6 C 0.000000 7 H 4.842713 0.000000 8 H 2.159464 4.745811 0.000000 9 H 3.411393 2.435833 2.482516 0.000000 10 C 4.282844 1.102657 4.675252 2.753497 0.000000 11 C 3.801526 3.923670 5.380516 4.662486 2.826993 12 H 2.157580 5.551641 4.306328 4.983369 4.642726 13 H 1.088419 5.912371 2.485158 4.307466 5.370793 14 H 4.448972 4.032145 5.931109 5.017005 2.957646 15 O 4.823073 2.932624 5.279593 3.906079 2.646405 16 O 4.706261 3.655430 6.006945 4.907306 2.670368 17 S 5.009979 2.451337 5.714067 4.093132 1.846253 18 H 4.843219 1.766610 5.384137 3.513365 1.103129 19 H 4.059186 4.994424 5.907674 5.553565 3.907765 11 12 13 14 15 11 C 0.000000 12 H 2.745352 0.000000 13 H 4.678495 2.483517 0.000000 14 H 1.108376 3.424436 5.334444 0.000000 15 O 3.561717 5.036869 5.748799 4.304041 0.000000 16 O 1.438654 3.889905 5.629271 2.050412 2.631156 17 S 2.736952 4.894648 6.027482 3.200438 1.457829 18 H 2.860091 4.943015 5.916224 2.562737 3.576449 19 H 1.108603 2.449063 4.748004 1.807445 4.202322 16 17 18 19 16 O 0.000000 17 S 1.680867 0.000000 18 H 2.878063 2.446722 0.000000 19 H 2.004678 3.556439 3.959827 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8852307 0.8297736 0.6884997 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8615078061 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\IRC.chk" B after Tr= -0.000569 -0.000117 -0.000171 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) = -0.754012562580E-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 -0.000796167 0.000196211 0.000924649 2 6 -0.000482069 0.000024076 0.000236621 3 6 -0.000115998 -0.000302999 -0.000544816 4 6 0.000101830 -0.000393693 -0.000862131 5 6 -0.000143289 -0.000321219 -0.000453185 6 6 -0.000575610 0.000104363 0.000559868 7 1 -0.000022433 -0.000042692 -0.000058854 8 1 -0.000077393 0.000060654 0.000151937 9 1 -0.000048524 0.000011005 0.000039833 10 6 -0.000177736 -0.000450552 -0.000418505 11 6 -0.000013795 -0.000142349 -0.000940369 12 1 -0.000000626 -0.000042372 -0.000064969 13 1 -0.000055316 0.000026066 0.000097076 14 1 -0.000110466 0.000047139 -0.000180310 15 8 0.000710457 0.001302098 -0.000614734 16 8 0.000876740 0.000206925 0.001514117 17 16 0.000925724 -0.000092061 0.000761077 18 1 -0.000041779 -0.000063260 -0.000018860 19 1 0.000046451 -0.000127341 -0.000128444 ------------------------------------------------------------------- Cartesian Forces: Max 0.001514117 RMS 0.000472076 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 73 Maximum DWI gradient std dev = 0.020538087 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 8.22982 # 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 -2.705104 -1.115598 -0.078287 2 6 0 -1.507203 -1.404320 0.578629 3 6 0 -0.518551 -0.416832 0.692899 4 6 0 -0.738274 0.861813 0.139627 5 6 0 -1.951286 1.148650 -0.496830 6 6 0 -2.931844 0.160089 -0.607559 7 1 0 0.932396 -1.755206 1.593348 8 1 0 -3.464310 -1.889590 -0.184659 9 1 0 -1.333728 -2.399629 0.982859 10 6 0 0.812103 -0.703060 1.285919 11 6 0 0.369060 1.870071 0.187785 12 1 0 -2.124853 2.135826 -0.922904 13 1 0 -3.868306 0.378366 -1.117501 14 1 0 0.530387 2.258348 1.213549 15 8 0 1.692778 -1.131246 -1.173534 16 8 0 1.629203 1.326001 -0.242237 17 16 0 2.035509 -0.290697 -0.032749 18 1 0 1.016335 -0.091135 2.181005 19 1 0 0.214395 2.721728 -0.505073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396376 0.000000 3 C 2.421573 1.402006 0.000000 4 C 2.797510 2.432968 1.410432 0.000000 5 C 2.422858 2.805616 2.432883 1.399554 0.000000 6 C 1.399613 2.425700 2.801430 2.421250 1.396785 7 H 4.053994 2.665412 2.169632 3.428298 4.595307 8 H 1.089391 2.156006 3.408316 3.886727 3.408460 9 H 2.157647 1.088180 2.163348 3.420908 3.893732 10 C 3.794996 2.524125 1.484669 2.483240 3.774036 11 C 4.293658 3.794043 2.504580 1.498363 2.524510 12 H 3.409080 3.894705 3.421562 2.162102 1.089119 13 H 2.159846 3.410225 3.889826 3.407520 2.157205 14 H 4.849821 4.239108 2.920263 2.170972 3.211780 15 O 4.532238 3.658486 2.980593 3.406859 4.351443 16 O 4.977400 4.238575 2.919725 2.442588 3.593908 17 S 4.812063 3.763609 2.658138 3.008632 4.263992 18 H 4.472476 3.265013 2.162502 2.855518 4.185050 19 H 4.840526 4.600281 3.438446 2.186893 2.676717 6 7 8 9 10 6 C 0.000000 7 H 4.841972 0.000000 8 H 2.159525 4.744512 0.000000 9 H 3.411094 2.433782 2.482462 0.000000 10 C 4.283390 1.102721 4.675271 2.752233 0.000000 11 C 3.801655 3.928816 5.382238 4.664973 2.832524 12 H 2.157363 5.551435 4.306173 4.982787 4.643693 13 H 1.088415 5.911647 2.485363 4.307303 5.371419 14 H 4.439163 4.051478 5.926043 5.022440 2.975658 15 O 4.834770 2.936518 5.305518 3.926648 2.647233 16 O 4.721860 3.653594 6.023887 4.915297 2.668334 17 S 5.020779 2.450680 5.729533 4.102538 1.845441 18 H 4.840178 1.766783 5.376522 3.505353 1.103332 19 H 4.058487 4.996182 5.907604 5.553281 3.910765 11 12 13 14 15 11 C 0.000000 12 H 2.742965 0.000000 13 H 4.678057 2.483175 0.000000 14 H 1.108593 3.410242 5.321337 0.000000 15 O 3.551524 5.030992 5.762614 4.305655 0.000000 16 O 1.438364 3.900264 5.646831 2.048409 2.628578 17 S 2.737629 4.897858 6.039815 3.211897 1.457868 18 H 2.870231 4.945773 5.912723 2.586926 3.576638 19 H 1.108735 2.447437 4.747089 1.807826 4.180654 16 17 18 19 16 O 0.000000 17 S 1.680084 0.000000 18 H 2.873323 2.445250 0.000000 19 H 2.004699 3.551655 3.971186 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8917024 0.8265354 0.6862687 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7626720297 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\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) = -0.756518088723E-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 -0.000715296 0.000195432 0.000843484 2 6 -0.000450845 0.000041911 0.000250871 3 6 -0.000117009 -0.000274701 -0.000471858 4 6 0.000085333 -0.000354836 -0.000753665 5 6 -0.000126558 -0.000292649 -0.000413510 6 6 -0.000495574 0.000099179 0.000480247 7 1 -0.000019864 -0.000040438 -0.000059236 8 1 -0.000066810 0.000059552 0.000137930 9 1 -0.000046099 0.000013360 0.000041035 10 6 -0.000156834 -0.000432827 -0.000400471 11 6 -0.000009597 -0.000128712 -0.000846102 12 1 0.000000268 -0.000039706 -0.000059446 13 1 -0.000046495 0.000023721 0.000081776 14 1 -0.000098577 0.000039009 -0.000175404 15 8 0.000716362 0.001152922 -0.000553663 16 8 0.000718073 0.000188320 0.001392080 17 16 0.000818863 -0.000062725 0.000634636 18 1 -0.000035415 -0.000063019 -0.000018458 19 1 0.000046074 -0.000123794 -0.000110247 ------------------------------------------------------------------- Cartesian Forces: Max 0.001392080 RMS 0.000424042 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 73 Maximum DWI gradient std dev = 0.023199803 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 8.49557 # 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 -2.714552 -1.112920 -0.067225 2 6 0 -1.513215 -1.403991 0.582255 3 6 0 -0.519761 -0.420107 0.686892 4 6 0 -0.737240 0.857137 0.129824 5 6 0 -1.952467 1.145318 -0.502215 6 6 0 -2.938609 0.161129 -0.601483 7 1 0 0.929125 -1.762451 1.584104 8 1 0 -3.478430 -1.883572 -0.163757 9 1 0 -1.341445 -2.398259 0.989788 10 6 0 0.810074 -0.708962 1.280566 11 6 0 0.367870 1.868141 0.176652 12 1 0 -2.124232 2.131022 -0.932487 13 1 0 -3.877500 0.381601 -1.105977 14 1 0 0.515159 2.269622 1.199670 15 8 0 1.700047 -1.120280 -1.179404 16 8 0 1.637146 1.327291 -0.228935 17 16 0 2.039571 -0.290832 -0.029530 18 1 0 1.011141 -0.100700 2.179109 19 1 0 0.217302 2.710602 -0.528447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396337 0.000000 3 C 2.421940 1.402116 0.000000 4 C 2.798163 2.433009 1.410310 0.000000 5 C 2.422731 2.804994 2.432524 1.399749 0.000000 6 C 1.399584 2.425404 2.801531 2.421831 1.396767 7 H 4.052797 2.664061 2.169366 3.428403 4.594716 8 H 1.089373 2.156062 3.408675 3.887390 3.408415 9 H 2.157498 1.088190 2.163330 3.420849 3.893116 10 C 3.795091 2.523564 1.484704 2.484161 3.774691 11 C 4.295059 3.796030 2.506853 1.498529 2.523350 12 H 3.408858 3.894111 3.421253 2.162183 1.089151 13 H 2.159872 3.410030 3.889927 3.408016 2.157208 14 H 4.845374 4.241572 2.927224 2.169835 3.201507 15 O 4.552547 3.675457 2.983429 3.400680 4.351135 16 O 4.991799 4.247670 2.923078 2.446929 3.604596 17 S 4.824825 3.773022 2.660855 3.008971 4.268761 18 H 4.466698 3.258970 2.161571 2.858995 4.186290 19 H 4.840229 4.599807 3.438262 2.186276 2.675575 6 7 8 9 10 6 C 0.000000 7 H 4.841108 0.000000 8 H 2.159587 4.743020 0.000000 9 H 3.410798 2.431656 2.482394 0.000000 10 C 4.283899 1.102791 4.675152 2.750874 0.000000 11 C 3.801604 3.934099 5.383796 4.667453 2.838245 12 H 2.157139 5.551158 4.306015 4.982197 4.644703 13 H 1.088411 5.910765 2.485567 4.307137 5.371989 14 H 4.429267 4.071458 5.920871 5.027936 2.994242 15 O 4.846971 2.940013 5.332052 3.948328 2.648147 16 O 4.736693 3.651700 6.040117 4.923110 2.666265 17 S 5.031270 2.450014 5.744839 4.112363 1.844681 18 H 4.837434 1.766968 5.368790 3.496845 1.103536 19 H 4.057699 4.997777 5.907442 5.552944 3.913736 11 12 13 14 15 11 C 0.000000 12 H 2.740414 0.000000 13 H 4.677404 2.482845 0.000000 14 H 1.108804 3.395834 5.308115 0.000000 15 O 3.541786 5.025638 5.776683 4.307596 0.000000 16 O 1.438082 3.910106 5.663466 2.046400 2.626395 17 S 2.738295 4.900812 6.051664 3.223459 1.457899 18 H 2.880966 4.949058 5.909586 2.612226 3.576834 19 H 1.108862 2.445801 4.746071 1.808195 4.159079 16 17 18 19 16 O 0.000000 17 S 1.679294 0.000000 18 H 2.868748 2.443748 0.000000 19 H 2.004798 3.546574 3.983021 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8980121 0.8233072 0.6840532 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6612744590 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\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) = -0.758773039863E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=6.01D-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=8.99D-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 -0.000638010 0.000191392 0.000762903 2 6 -0.000415762 0.000054281 0.000253634 3 6 -0.000115260 -0.000249127 -0.000407033 4 6 0.000071963 -0.000318808 -0.000655459 5 6 -0.000111933 -0.000265319 -0.000372831 6 6 -0.000424775 0.000094152 0.000411996 7 1 -0.000017524 -0.000037500 -0.000058555 8 1 -0.000056864 0.000057943 0.000124150 9 1 -0.000042986 0.000015008 0.000040562 10 6 -0.000137759 -0.000411491 -0.000377214 11 6 -0.000003054 -0.000116725 -0.000760655 12 1 0.000000862 -0.000037024 -0.000053691 13 1 -0.000038883 0.000021614 0.000068872 14 1 -0.000086912 0.000031131 -0.000170382 15 8 0.000701306 0.001023904 -0.000493443 16 8 0.000578340 0.000169542 0.001264490 17 16 0.000721791 -0.000040666 0.000533864 18 1 -0.000030112 -0.000062146 -0.000017991 19 1 0.000045571 -0.000120160 -0.000093218 ------------------------------------------------------------------- Cartesian Forces: Max 0.001264490 RMS 0.000379526 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 72 Maximum DWI gradient std dev = 0.026209922 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 8.76132 # 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 -2.723927 -1.110037 -0.056098 2 6 0 -1.519395 -1.403473 0.586257 3 6 0 -0.521053 -0.423373 0.681122 4 6 0 -0.736291 0.852462 0.120305 5 6 0 -1.953579 1.141994 -0.507596 6 6 0 -2.945138 0.162241 -0.595678 7 1 0 0.925895 -1.770167 1.574077 8 1 0 -3.492407 -1.877246 -0.142831 9 1 0 -1.349480 -2.396610 0.997340 10 6 0 0.808091 -0.715189 1.274978 11 6 0 0.366637 1.866152 0.165474 12 1 0 -2.123464 2.126186 -0.942137 13 1 0 -3.886208 0.384850 -1.095141 14 1 0 0.500022 2.281055 1.185263 15 8 0 1.707891 -1.109437 -1.185270 16 8 0 1.644544 1.328511 -0.215543 17 16 0 2.043569 -0.290878 -0.026465 18 1 0 1.006245 -0.111053 2.177193 19 1 0 0.220363 2.699073 -0.551952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396289 0.000000 3 C 2.422324 1.402242 0.000000 4 C 2.798788 2.433023 1.410176 0.000000 5 C 2.422588 2.804360 2.432191 1.399957 0.000000 6 C 1.399562 2.425113 2.801669 2.422404 1.396733 7 H 4.051474 2.662648 2.169074 3.428483 4.594063 8 H 1.089355 2.156110 3.409045 3.888023 3.408351 9 H 2.157338 1.088201 2.163319 3.420768 3.892491 10 C 3.795104 2.522947 1.484738 2.485138 3.775384 11 C 4.296322 3.797976 2.509146 1.498686 2.522069 12 H 3.408631 3.893505 3.420956 2.162269 1.089184 13 H 2.159906 3.409839 3.890064 3.408511 2.157205 14 H 4.840901 4.244125 2.934396 2.168752 3.191142 15 O 4.573406 3.693256 2.987022 3.395232 4.351385 16 O 5.005545 4.256422 2.926246 2.451080 3.614772 17 S 4.837449 3.782593 2.663742 3.009383 4.273383 18 H 4.460912 3.252735 2.160651 2.862792 4.187933 19 H 4.839837 4.599256 3.437998 2.185655 2.674413 6 7 8 9 10 6 C 0.000000 7 H 4.840138 0.000000 8 H 2.159648 4.741375 0.000000 9 H 3.410506 2.429483 2.482311 0.000000 10 C 4.284386 1.102867 4.674916 2.749431 0.000000 11 C 3.801384 3.939511 5.385193 4.669925 2.844153 12 H 2.156910 5.550810 4.305852 4.981597 4.645754 13 H 1.088407 5.909751 2.485770 4.306970 5.372522 14 H 4.419304 4.092059 5.915639 5.033540 3.013376 15 O 4.859575 2.943142 5.359040 3.970909 2.649130 16 O 4.750776 3.649795 6.055612 4.930699 2.664210 17 S 5.041480 2.449332 5.759960 4.122507 1.843963 18 H 4.834970 1.767162 5.360954 3.487874 1.103738 19 H 4.056824 4.999188 5.907176 5.552539 3.916667 11 12 13 14 15 11 C 0.000000 12 H 2.737704 0.000000 13 H 4.676548 2.482525 0.000000 14 H 1.109011 3.381197 5.294794 0.000000 15 O 3.532365 5.020722 5.790938 4.309734 0.000000 16 O 1.437803 3.919453 5.679209 2.044390 2.624495 17 S 2.738926 4.903552 6.063080 3.235068 1.457926 18 H 2.892310 4.952832 5.906792 2.638631 3.577043 19 H 1.108987 2.444170 4.744956 1.808553 4.137460 16 17 18 19 16 O 0.000000 17 S 1.678508 0.000000 18 H 2.864430 2.442230 0.000000 19 H 2.004970 3.541189 3.995329 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9041859 0.8201015 0.6818602 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5583575174 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\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) = -0.760793170821E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.48D-03 Max=6.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.79D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.75D-05 Max=5.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.64D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.95D-08 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.27D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=6.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000564228 0.000184171 0.000683662 2 6 -0.000377688 0.000062174 0.000246947 3 6 -0.000111202 -0.000225323 -0.000349802 4 6 0.000060888 -0.000284718 -0.000567019 5 6 -0.000099754 -0.000239025 -0.000331645 6 6 -0.000362439 0.000089019 0.000353856 7 1 -0.000015411 -0.000033924 -0.000056913 8 1 -0.000047536 0.000055789 0.000110710 9 1 -0.000039308 0.000016026 0.000038754 10 6 -0.000120357 -0.000386485 -0.000350299 11 6 0.000005017 -0.000105383 -0.000683309 12 1 0.000001100 -0.000034293 -0.000047787 13 1 -0.000032324 0.000019672 0.000058093 14 1 -0.000075725 0.000023561 -0.000165637 15 8 0.000670053 0.000909724 -0.000434489 16 8 0.000456625 0.000151676 0.001137906 17 16 0.000632879 -0.000025367 0.000451793 18 1 -0.000025666 -0.000060558 -0.000017583 19 1 0.000045077 -0.000116736 -0.000077237 ------------------------------------------------------------------- Cartesian Forces: Max 0.001137906 RMS 0.000338104 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 72 Maximum DWI gradient std dev = 0.029748948 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 9.02709 # 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 -2.733198 -1.106972 -0.044953 2 6 0 -1.525685 -1.402791 0.590554 3 6 0 -0.522411 -0.426630 0.675567 4 6 0 -0.735417 0.847789 0.111059 5 6 0 -1.954644 1.138692 -0.512926 6 6 0 -2.951456 0.163428 -0.590093 7 1 0 0.922701 -1.778306 1.563339 8 1 0 -3.506192 -1.870650 -0.121967 9 1 0 -1.357736 -2.394724 1.005368 10 6 0 0.806151 -0.721712 1.269192 11 6 0 0.365384 1.864098 0.154193 12 1 0 -2.122597 2.121344 -0.951767 13 1 0 -3.894495 0.388127 -1.084878 14 1 0 0.485003 2.292687 1.170245 15 8 0 1.716207 -1.098670 -1.191110 16 8 0 1.651424 1.329650 -0.202100 17 16 0 2.047505 -0.290851 -0.023510 18 1 0 1.001609 -0.122146 2.175282 19 1 0 0.223601 2.687092 -0.575674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396232 0.000000 3 C 2.422724 1.402382 0.000000 4 C 2.799385 2.433013 1.410030 0.000000 5 C 2.422427 2.803714 2.431880 1.400177 0.000000 6 C 1.399546 2.424828 2.801842 2.422972 1.396685 7 H 4.050048 2.661187 2.168759 3.428534 4.593351 8 H 1.089337 2.156151 3.409428 3.888625 3.408268 9 H 2.157168 1.088213 2.163314 3.420667 3.891857 10 C 3.795049 2.522277 1.484770 2.486170 3.776115 11 C 4.297456 3.799884 2.511464 1.498836 2.520673 12 H 3.408397 3.892889 3.420669 2.162361 1.089216 13 H 2.159948 3.409651 3.890237 3.409007 2.157197 14 H 4.836445 4.246818 2.941815 2.167725 3.180668 15 O 4.594665 3.711695 2.991243 3.390400 4.352112 16 O 5.018638 4.264804 2.929228 2.455050 3.624473 17 S 4.849911 3.792252 2.666761 3.009862 4.277888 18 H 4.455121 3.246326 2.159744 2.866889 4.189942 19 H 4.839343 4.598612 3.437645 2.185029 2.673243 6 7 8 9 10 6 C 0.000000 7 H 4.839079 0.000000 8 H 2.159710 4.739607 0.000000 9 H 3.410217 2.427282 2.482216 0.000000 10 C 4.284860 1.102949 4.674579 2.747905 0.000000 11 C 3.801009 3.945048 5.386438 4.672388 2.850248 12 H 2.156676 5.550393 4.305685 4.980989 4.646847 13 H 1.088404 5.908625 2.485971 4.306800 5.373031 14 H 4.409284 4.113281 5.910400 5.039315 3.033072 15 O 4.872493 2.945937 5.386323 3.994171 2.650167 16 O 4.764149 3.647903 6.070366 4.938014 2.662193 17 S 5.051435 2.448632 5.774860 4.132861 1.843280 18 H 4.832760 1.767361 5.353026 3.478480 1.103939 19 H 4.055869 5.000389 5.906794 5.552042 3.919546 11 12 13 14 15 11 C 0.000000 12 H 2.734844 0.000000 13 H 4.675506 2.482213 0.000000 14 H 1.109215 3.366284 5.281376 0.000000 15 O 3.523146 5.016193 5.805327 4.311979 0.000000 16 O 1.437525 3.928360 5.694118 2.042378 2.622799 17 S 2.739510 4.906128 6.074115 3.246711 1.457950 18 H 2.904264 4.957050 5.904308 2.666158 3.577268 19 H 1.109111 2.442572 4.743758 1.808901 4.115657 16 17 18 19 16 O 0.000000 17 S 1.677736 0.000000 18 H 2.860405 2.440707 0.000000 19 H 2.005215 3.535485 4.008101 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9102460 0.8169302 0.6796943 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4548140698 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\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) = -0.762593033924E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-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 -0.000494009 0.000174002 0.000606537 2 6 -0.000337657 0.000066370 0.000232754 3 6 -0.000105217 -0.000202722 -0.000299545 4 6 0.000051619 -0.000252088 -0.000487695 5 6 -0.000089966 -0.000213688 -0.000290542 6 6 -0.000307706 0.000083742 0.000304512 7 1 -0.000013505 -0.000029826 -0.000054447 8 1 -0.000038841 0.000053095 0.000097719 9 1 -0.000035214 0.000016474 0.000035927 10 6 -0.000104475 -0.000358222 -0.000320986 11 6 0.000014157 -0.000094056 -0.000613424 12 1 0.000000995 -0.000031492 -0.000041835 13 1 -0.000026672 0.000017858 0.000049160 14 1 -0.000065152 0.000016259 -0.000161575 15 8 0.000626450 0.000806669 -0.000377271 16 8 0.000351297 0.000135506 0.001016690 17 16 0.000551095 -0.000015789 0.000383405 18 1 -0.000021917 -0.000058265 -0.000017290 19 1 0.000044721 -0.000113827 -0.000062094 ------------------------------------------------------------------- Cartesian Forces: Max 0.001016690 RMS 0.000299512 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 39 Maximum DWI gradient std dev = 0.034091157 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 9.29286 # 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 -2.742332 -1.103753 -0.033836 2 6 0 -1.532027 -1.401970 0.595063 3 6 0 -0.523814 -0.429875 0.670201 4 6 0 -0.734611 0.843129 0.102069 5 6 0 -1.955688 1.135427 -0.518155 6 6 0 -2.957587 0.164690 -0.584673 7 1 0 0.919538 -1.786815 1.551965 8 1 0 -3.519730 -1.863834 -0.101251 9 1 0 -1.366112 -2.392643 1.013722 10 6 0 0.804255 -0.728496 1.263242 11 6 0 0.364131 1.861979 0.142741 12 1 0 -2.121687 2.116523 -0.961280 13 1 0 -3.902423 0.391443 -1.075067 14 1 0 0.470112 2.304590 1.154506 15 8 0 1.724893 -1.087953 -1.196897 16 8 0 1.657819 1.330700 -0.188609 17 16 0 2.051379 -0.290769 -0.020634 18 1 0 0.997200 -0.133915 2.173388 19 1 0 0.227051 2.674592 -0.599737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396168 0.000000 3 C 2.423138 1.402536 0.000000 4 C 2.799958 2.432979 1.409875 0.000000 5 C 2.422252 2.803057 2.431588 1.400409 0.000000 6 C 1.399537 2.424546 2.802046 2.423534 1.396623 7 H 4.048535 2.659688 2.168424 3.428558 4.592583 8 H 1.089319 2.156186 3.409822 3.889201 3.408168 9 H 2.156988 1.088226 2.163315 3.420545 3.891212 10 C 3.794932 2.521556 1.484804 2.487255 3.776887 11 C 4.298472 3.801760 2.513813 1.498981 2.519171 12 H 3.408156 3.892261 3.420390 2.162458 1.089249 13 H 2.159996 3.409464 3.890439 3.409502 2.157184 14 H 4.832055 4.249720 2.949532 2.166759 3.170054 15 O 4.616173 3.730583 2.995964 3.386081 4.353249 16 O 5.031088 4.272791 2.932014 2.458849 3.633754 17 S 4.862179 3.801927 2.669874 3.010402 4.282307 18 H 4.449328 3.239762 2.158853 2.871261 4.192276 19 H 4.838736 4.597853 3.437187 2.184395 2.672083 6 7 8 9 10 6 C 0.000000 7 H 4.837943 0.000000 8 H 2.159772 4.737738 0.000000 9 H 3.409929 2.425063 2.482111 0.000000 10 C 4.285327 1.103036 4.674151 2.746295 0.000000 11 C 3.800491 3.950707 5.387541 4.674844 2.856536 12 H 2.156435 5.549910 4.305510 4.980372 4.647986 13 H 1.088402 5.907403 2.486171 4.306628 5.373525 14 H 4.399208 4.135160 5.905211 5.045348 3.053373 15 O 4.885647 2.948430 5.413732 4.017880 2.651238 16 O 4.776863 3.646033 6.084382 4.945002 2.660213 17 S 5.061158 2.447914 5.789499 4.143309 1.842623 18 H 4.830776 1.767562 5.345022 3.468706 1.104138 19 H 4.054843 5.001351 5.906282 5.551422 3.922354 11 12 13 14 15 11 C 0.000000 12 H 2.731840 0.000000 13 H 4.674293 2.481908 0.000000 14 H 1.109417 3.351021 5.267845 0.000000 15 O 3.514029 5.012021 5.819805 4.314269 0.000000 16 O 1.437247 3.936903 5.708266 2.040360 2.621264 17 S 2.740041 4.908600 6.084817 3.258412 1.457974 18 H 2.916830 4.961660 5.902098 2.694855 3.577505 19 H 1.109235 2.441050 4.742495 1.809240 4.093516 16 17 18 19 16 O 0.000000 17 S 1.676982 0.000000 18 H 2.856667 2.439186 0.000000 19 H 2.005535 3.529433 4.021326 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9162112 0.8138055 0.6775592 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3514527533 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\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) = -0.764186521426E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=6.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.73D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.66D-05 Max=5.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.57D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.76D-07 Max=3.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.06D-08 Max=1.27D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.23D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.46D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000427571 0.000161281 0.000532287 2 6 -0.000296766 0.000067525 0.000212950 3 6 -0.000097695 -0.000181083 -0.000255564 4 6 0.000043871 -0.000220689 -0.000416793 5 6 -0.000082205 -0.000189330 -0.000250167 6 6 -0.000259720 0.000078359 0.000262667 7 1 -0.000011781 -0.000025356 -0.000051303 8 1 -0.000030820 0.000049897 0.000085290 9 1 -0.000030867 0.000016408 0.000032380 10 6 -0.000089981 -0.000327424 -0.000290279 11 6 0.000024145 -0.000082429 -0.000550371 12 1 0.000000607 -0.000028616 -0.000035952 13 1 -0.000021788 0.000016154 0.000041796 14 1 -0.000055227 0.000009083 -0.000158585 15 8 0.000573765 0.000712460 -0.000322408 16 8 0.000260331 0.000121572 0.000903378 17 16 0.000475825 -0.000010738 0.000325281 18 1 -0.000018742 -0.000055339 -0.000017114 19 1 0.000044617 -0.000111736 -0.000047494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000903378 RMS 0.000263618 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000073 at pt 39 Maximum DWI gradient std dev = 0.039568779 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 9.55863 # 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 -2.751293 -1.100412 -0.022795 2 6 0 -1.538358 -1.401035 0.599699 3 6 0 -0.525241 -0.433097 0.664998 4 6 0 -0.733865 0.838494 0.093321 5 6 0 -1.956739 1.132218 -0.523228 6 6 0 -2.963554 0.166029 -0.579362 7 1 0 0.916403 -1.795633 1.540038 8 1 0 -3.532961 -1.856857 -0.080776 9 1 0 -1.374499 -2.390412 1.022253 10 6 0 0.802404 -0.735504 1.257158 11 6 0 0.362898 1.859798 0.131033 12 1 0 -2.120801 2.111759 -0.970573 13 1 0 -3.910055 0.394808 -1.065582 14 1 0 0.455338 2.316869 1.137904 15 8 0 1.733841 -1.077266 -1.202604 16 8 0 1.663768 1.331656 -0.175048 17 16 0 2.055188 -0.290650 -0.017810 18 1 0 0.992989 -0.146284 2.171516 19 1 0 0.230758 2.661479 -0.624301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396097 0.000000 3 C 2.423567 1.402702 0.000000 4 C 2.800510 2.432924 1.409709 0.000000 5 C 2.422062 2.802388 2.431312 1.400653 0.000000 6 C 1.399533 2.424265 2.802276 2.424093 1.396549 7 H 4.046947 2.658156 2.168073 3.428557 4.591767 8 H 1.089300 2.156215 3.410228 3.889752 3.408051 9 H 2.156800 1.088240 2.163320 3.420403 3.890557 10 C 3.794760 2.520783 1.484838 2.488394 3.777701 11 C 4.299383 3.803611 2.516203 1.499124 2.517567 12 H 3.407909 3.891621 3.420116 2.162560 1.089282 13 H 2.160050 3.409276 3.890668 3.410000 2.157166 14 H 4.827786 4.252916 2.957615 2.165860 3.159252 15 O 4.637770 3.749720 3.001056 3.382178 4.354739 16 O 5.042906 4.280356 2.934585 2.462493 3.642674 17 S 4.874219 3.811541 2.673038 3.011002 4.286673 18 H 4.443536 3.233068 2.157981 2.875883 4.194891 19 H 4.838002 4.596952 3.436601 2.183748 2.670955 6 7 8 9 10 6 C 0.000000 7 H 4.836739 0.000000 8 H 2.159833 4.735782 0.000000 9 H 3.409641 2.422829 2.481997 0.000000 10 C 4.285791 1.103128 4.673638 2.744597 0.000000 11 C 3.799842 3.956494 5.388516 4.677297 2.863025 12 H 2.156188 5.549369 4.305328 4.979745 4.649174 13 H 1.088399 5.906097 2.486370 4.306453 5.374011 14 H 4.389071 4.157760 5.900144 5.051749 3.074354 15 O 4.898952 2.950651 5.441090 4.041796 2.652320 16 O 4.788974 3.644176 6.097664 4.951605 2.658253 17 S 5.070668 2.447182 5.803825 4.153732 1.841984 18 H 4.828986 1.767762 5.336957 3.458601 1.104334 19 H 4.053755 5.002032 5.905622 5.550639 3.925068 11 12 13 14 15 11 C 0.000000 12 H 2.728696 0.000000 13 H 4.672923 2.481608 0.000000 14 H 1.109617 3.335302 5.254172 0.000000 15 O 3.504913 5.008192 5.834324 4.316561 0.000000 16 O 1.436970 3.945172 5.721734 2.038330 2.619864 17 S 2.740516 4.911030 6.095228 3.270222 1.458000 18 H 2.930009 4.966605 5.900120 2.724801 3.577747 19 H 1.109361 2.439657 4.741188 1.809574 4.070861 16 17 18 19 16 O 0.000000 17 S 1.676250 0.000000 18 H 2.853176 2.437675 0.000000 19 H 2.005935 3.522988 4.034987 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9220967 0.8107398 0.6754586 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2490594309 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\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) = -0.765587345493E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.54D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.62D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.54D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-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 -0.000365276 0.000146558 0.000461655 2 6 -0.000256109 0.000066233 0.000189399 3 6 -0.000089046 -0.000160408 -0.000217137 4 6 0.000037461 -0.000190452 -0.000353660 5 6 -0.000075897 -0.000166048 -0.000211211 6 6 -0.000217697 0.000072909 0.000227082 7 1 -0.000010212 -0.000020687 -0.000047636 8 1 -0.000023534 0.000046254 0.000073539 9 1 -0.000026437 0.000015887 0.000028395 10 6 -0.000076787 -0.000294983 -0.000259007 11 6 0.000034919 -0.000070416 -0.000493483 12 1 0.000000025 -0.000025677 -0.000030263 13 1 -0.000017552 0.000014555 0.000035734 14 1 -0.000045918 0.000001813 -0.000157021 15 8 0.000514937 0.000625951 -0.000270611 16 8 0.000181552 0.000110212 0.000799164 17 16 0.000406750 -0.000009056 0.000275160 18 1 -0.000016043 -0.000051894 -0.000017029 19 1 0.000044863 -0.000110750 -0.000033069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000799164 RMS 0.000230407 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 = 0.000000059 at pt 48 Maximum DWI gradient std dev = 0.046766046 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 9.82441 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.760041 -1.096986 -0.011883 2 6 0 -1.544614 -1.400014 0.604377 3 6 0 -0.526668 -0.436285 0.659932 4 6 0 -0.733173 0.833899 0.084801 5 6 0 -1.957826 1.129085 -0.528086 6 6 0 -2.969378 0.167443 -0.574103 7 1 0 0.913291 -1.804698 1.527650 8 1 0 -3.545820 -1.849786 -0.060639 9 1 0 -1.382792 -2.388077 1.030809 10 6 0 0.800600 -0.742693 1.250972 11 6 0 0.361705 1.857557 0.118975 12 1 0 -2.120005 2.107092 -0.979534 13 1 0 -3.917446 0.398231 -1.056299 14 1 0 0.440670 2.329651 1.120266 15 8 0 1.742939 -1.066599 -1.208206 16 8 0 1.669308 1.332515 -0.161373 17 16 0 2.058927 -0.290513 -0.015019 18 1 0 0.988952 -0.159169 2.169671 19 1 0 0.234780 2.647637 -0.649551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396018 0.000000 3 C 2.424008 1.402881 0.000000 4 C 2.801047 2.432851 1.409534 0.000000 5 C 2.421861 2.801707 2.431046 1.400907 0.000000 6 C 1.399534 2.423982 2.802528 2.424651 1.396463 7 H 4.045292 2.656595 2.167711 3.428535 4.590909 8 H 1.089281 2.156239 3.410643 3.890283 3.407918 9 H 2.156603 1.088255 2.163329 3.420244 3.889891 10 C 3.794535 2.519957 1.484876 2.489590 3.778561 11 C 4.300204 3.805448 2.518641 1.499267 2.515867 12 H 3.407655 3.890969 3.419844 2.162668 1.089314 13 H 2.160108 3.409085 3.890918 3.410500 2.157143 14 H 4.823707 4.256511 2.966150 2.165033 3.148207 15 O 4.659286 3.768903 3.006386 3.378593 4.356519 16 O 5.054103 4.287468 2.936921 2.465995 3.651296 17 S 4.885987 3.821015 2.676213 3.011659 4.291015 18 H 4.437750 3.226267 2.157130 2.880726 4.197737 19 H 4.837125 4.595874 3.435858 2.183083 2.669883 6 7 8 9 10 6 C 0.000000 7 H 4.835476 0.000000 8 H 2.159895 4.733747 0.000000 9 H 3.409353 2.420574 2.481876 0.000000 10 C 4.286256 1.103224 4.673045 2.742801 0.000000 11 C 3.799073 3.962414 5.389379 4.679757 2.869730 12 H 2.155933 5.548779 4.305137 4.979107 4.650416 13 H 1.088397 5.904719 2.486569 4.306275 5.374492 14 H 4.378865 4.181168 5.895280 5.058653 3.096116 15 O 4.912320 2.952629 5.468205 4.065672 2.653390 16 O 4.800536 3.642316 6.110217 4.957763 2.656287 17 S 5.079976 2.446439 5.817784 4.164008 1.841355 18 H 4.827354 1.767959 5.328849 3.448218 1.104529 19 H 4.052614 5.002386 5.904792 5.549645 3.927656 11 12 13 14 15 11 C 0.000000 12 H 2.725413 0.000000 13 H 4.671406 2.481309 0.000000 14 H 1.109816 3.318998 5.240324 0.000000 15 O 3.495698 5.004692 5.848826 4.318819 0.000000 16 O 1.436694 3.953258 5.734596 2.036278 2.618593 17 S 2.740935 4.913479 6.105381 3.282207 1.458031 18 H 2.943803 4.971825 5.898332 2.756100 3.577985 19 H 1.109490 2.438460 4.739858 1.809905 4.047491 16 17 18 19 16 O 0.000000 17 S 1.675543 0.000000 18 H 2.849872 2.436179 0.000000 19 H 2.006423 3.516087 4.049067 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9279141 0.8077471 0.6733969 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1484526638 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\IRC.chk" B after Tr= -0.000489 -0.000182 -0.000303 Rot= 1.000000 0.000230 -0.000066 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.766809484938E-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 -0.000307535 0.000130407 0.000395474 2 6 -0.000216900 0.000063023 0.000163863 3 6 -0.000079633 -0.000140711 -0.000183591 4 6 0.000032341 -0.000161503 -0.000297657 5 6 -0.000070528 -0.000144046 -0.000174444 6 6 -0.000180914 0.000067542 0.000196588 7 1 -0.000008780 -0.000015999 -0.000043607 8 1 -0.000017061 0.000042251 0.000062583 9 1 -0.000022096 0.000014978 0.000024238 10 6 -0.000064847 -0.000261906 -0.000227914 11 6 0.000046448 -0.000058086 -0.000442070 12 1 -0.000000649 -0.000022710 -0.000024900 13 1 -0.000013857 0.000013057 0.000030729 14 1 -0.000037143 -0.000005837 -0.000157193 15 8 0.000452720 0.000546741 -0.000222692 16 8 0.000112853 0.000101684 0.000704356 17 16 0.000343792 -0.000009698 0.000231620 18 1 -0.000013743 -0.000048066 -0.000016994 19 1 0.000045533 -0.000111122 -0.000018390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000704356 RMS 0.000199976 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000075 at pt 47 Maximum DWI gradient std dev = 0.056370021 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 10.09019 # 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 -2.768532 -1.093516 -0.001152 2 6 0 -1.550733 -1.398933 0.609016 3 6 0 -0.528073 -0.439424 0.654986 4 6 0 -0.732528 0.829362 0.076498 5 6 0 -1.958976 1.126053 -0.532670 6 6 0 -2.975072 0.168934 -0.568846 7 1 0 0.910200 -1.813942 1.514897 8 1 0 -3.558236 -1.842697 -0.040948 9 1 0 -1.390883 -2.385688 1.039246 10 6 0 0.798848 -0.750022 1.244723 11 6 0 0.360577 1.855259 0.106468 12 1 0 -2.119360 2.102567 -0.988051 13 1 0 -3.924641 0.401719 -1.047106 14 1 0 0.426095 2.343073 1.101393 15 8 0 1.752068 -1.055938 -1.213682 16 8 0 1.674472 1.333275 -0.147531 17 16 0 2.062588 -0.290375 -0.012242 18 1 0 0.985070 -0.172480 2.167855 19 1 0 0.239184 2.632924 -0.675685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395930 0.000000 3 C 2.424461 1.403070 0.000000 4 C 2.801571 2.432763 1.409350 0.000000 5 C 2.421648 2.801012 2.430788 1.401174 0.000000 6 C 1.399541 2.423697 2.802796 2.425209 1.396366 7 H 4.043574 2.655004 2.167343 3.428498 4.590019 8 H 1.089261 2.156258 3.411068 3.890800 3.407771 9 H 2.156399 1.088272 2.163340 3.420067 3.889213 10 C 3.794258 2.519075 1.484917 2.490845 3.779467 11 C 4.300951 3.807287 2.521139 1.499414 2.514074 12 H 3.407394 3.890304 3.419573 2.162781 1.089346 13 H 2.160170 3.408890 3.891184 3.411005 2.157115 14 H 4.819896 4.260622 2.975233 2.164287 3.136856 15 O 4.680541 3.787924 3.011818 3.375223 4.358521 16 O 5.064684 4.294097 2.938996 2.469365 3.659674 17 S 4.897436 3.830268 2.679353 3.012367 4.295357 18 H 4.431978 3.219388 2.156301 2.885758 4.200765 19 H 4.836084 4.594577 3.434922 2.182393 2.668899 6 7 8 9 10 6 C 0.000000 7 H 4.834162 0.000000 8 H 2.159958 4.731639 0.000000 9 H 3.409063 2.418289 2.481749 0.000000 10 C 4.286721 1.103322 4.672373 2.740902 0.000000 11 C 3.798197 3.968475 5.390150 4.682235 2.876664 12 H 2.155670 5.548155 4.304936 4.978458 4.651718 13 H 1.088395 5.903279 2.486767 4.306093 5.374973 14 H 4.368583 4.205487 5.890714 5.066207 3.118770 15 O 4.925644 2.954396 5.494872 4.089262 2.654424 16 O 4.811596 3.640433 6.122042 4.963419 2.654282 17 S 5.089085 2.445692 5.831312 4.174018 1.840727 18 H 4.825849 1.768151 5.320720 3.437615 1.104721 19 H 4.051432 5.002352 5.903768 5.548385 3.930078 11 12 13 14 15 11 C 0.000000 12 H 2.721989 0.000000 13 H 4.669755 2.481010 0.000000 14 H 1.110014 3.301964 5.226262 0.000000 15 O 3.486274 5.001501 5.863236 4.321001 0.000000 16 O 1.436419 3.961243 5.746921 2.034194 2.617448 17 S 2.741291 4.916001 6.115297 3.294441 1.458069 18 H 2.958215 4.977255 5.896689 2.788871 3.578209 19 H 1.109622 2.437536 4.738531 1.810236 4.023177 16 17 18 19 16 O 0.000000 17 S 1.674867 0.000000 18 H 2.846680 2.434702 0.000000 19 H 2.007009 3.508652 4.063540 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9336708 0.8048427 0.6713807 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0505206596 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\IRC.chk" B after Tr= -0.000475 -0.000188 -0.000332 Rot= 1.000000 0.000234 -0.000066 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) = -0.767867578992E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.51D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.58D-03 Max=6.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.65D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=5.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=2.00D-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 -0.000254927 0.000113610 0.000334526 2 6 -0.000180153 0.000058455 0.000138058 3 6 -0.000069893 -0.000122239 -0.000154320 4 6 0.000028413 -0.000133932 -0.000248354 5 6 -0.000065450 -0.000123535 -0.000140601 6 6 -0.000148848 0.000062226 0.000170185 7 1 -0.000007468 -0.000011472 -0.000039383 8 1 -0.000011483 0.000037996 0.000052545 9 1 -0.000018007 0.000013767 0.000020156 10 6 -0.000054142 -0.000229227 -0.000197738 11 6 0.000058685 -0.000045589 -0.000395448 12 1 -0.000001313 -0.000019766 -0.000019989 13 1 -0.000010623 0.000011657 0.000026560 14 1 -0.000028803 -0.000014198 -0.000159343 15 8 0.000389817 0.000474959 -0.000179334 16 8 0.000052326 0.000096110 0.000618791 17 16 0.000286985 -0.000011754 0.000193653 18 1 -0.000011782 -0.000044008 -0.000016958 19 1 0.000046666 -0.000113059 -0.000003006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000618791 RMS 0.000172528 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 63 Maximum DWI gradient std dev = 0.069391733 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 10.35596 # 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 -2.776720 -1.090044 0.009338 2 6 0 -1.556654 -1.397822 0.613542 3 6 0 -0.529431 -0.442502 0.650145 4 6 0 -0.731920 0.824900 0.068412 5 6 0 -1.960206 1.123146 -0.536921 6 6 0 -2.980638 0.170496 -0.563551 7 1 0 0.907133 -1.823298 1.501887 8 1 0 -3.570137 -1.835671 -0.021813 9 1 0 -1.398676 -2.383294 1.047435 10 6 0 0.797152 -0.757445 1.238449 11 6 0 0.359544 1.852899 0.093413 12 1 0 -2.118919 2.098228 -0.996014 13 1 0 -3.931670 0.405274 -1.037911 14 1 0 0.411616 2.357268 1.081073 15 8 0 1.761098 -1.045269 -1.219013 16 8 0 1.679287 1.333934 -0.133467 17 16 0 2.066160 -0.290255 -0.009469 18 1 0 0.981328 -0.186118 2.166076 19 1 0 0.244048 2.617182 -0.702891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395833 0.000000 3 C 2.424923 1.403269 0.000000 4 C 2.802089 2.432662 1.409156 0.000000 5 C 2.421426 2.800304 2.430534 1.401451 0.000000 6 C 1.399552 2.423407 2.803077 2.425769 1.396257 7 H 4.041799 2.653382 2.166975 3.428454 4.589108 8 H 1.089239 2.156271 3.411502 3.891305 3.407611 9 H 2.156187 1.088289 2.163354 3.419876 3.888524 10 C 3.793929 2.518133 1.484963 2.492161 3.780422 11 C 4.301643 3.809139 2.523706 1.499567 2.512191 12 H 3.407127 3.889625 3.419301 2.162900 1.089377 13 H 2.160236 3.408688 3.891464 3.411516 2.157082 14 H 4.816436 4.265369 2.984958 2.163633 3.125140 15 O 4.701344 3.806577 3.017218 3.371962 4.360663 16 O 5.074648 4.300212 2.940784 2.472607 3.667849 17 S 4.908513 3.839222 2.682417 3.013119 4.299713 18 H 4.426231 3.212466 2.155498 2.890946 4.203925 19 H 4.834856 4.593015 3.433750 2.181673 2.668038 6 7 8 9 10 6 C 0.000000 7 H 4.832807 0.000000 8 H 2.160022 4.729458 0.000000 9 H 3.408771 2.415964 2.481617 0.000000 10 C 4.287188 1.103421 4.671622 2.738892 0.000000 11 C 3.797223 3.974680 5.390847 4.684744 2.883836 12 H 2.155397 5.547510 4.304726 4.977798 4.653082 13 H 1.088393 5.901791 2.486965 4.305907 5.375453 14 H 4.358228 4.230810 5.886549 5.074565 3.142426 15 O 4.938803 2.955991 5.520878 4.112331 2.655401 16 O 4.822185 3.638505 6.133133 4.968518 2.652204 17 S 5.097987 2.444946 5.844340 4.183652 1.840094 18 H 4.824439 1.768335 5.312600 3.426858 1.104910 19 H 4.050221 5.001859 5.902523 5.546796 3.932281 11 12 13 14 15 11 C 0.000000 12 H 2.718422 0.000000 13 H 4.667980 2.480709 0.000000 14 H 1.110212 3.284052 5.211958 0.000000 15 O 3.476520 4.998583 5.877456 4.323049 0.000000 16 O 1.436147 3.969194 5.758756 2.032070 2.616431 17 S 2.741575 4.918639 6.124984 3.306989 1.458117 18 H 2.973237 4.982829 5.895153 2.823227 3.578408 19 H 1.109760 2.436975 4.737236 1.810570 3.997671 16 17 18 19 16 O 0.000000 17 S 1.674228 0.000000 18 H 2.843520 2.433249 0.000000 19 H 2.007705 3.500588 4.078363 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9393695 0.8020433 0.6694187 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9562429464 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\IRC.chk" B after Tr= -0.000459 -0.000194 -0.000364 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) = -0.768777218038E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.62D-04 Max=7.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.47D-05 Max=5.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.43D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.07D-08 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=2.14D-08 Max=2.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=6.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000207995 0.000096939 0.000279627 2 6 -0.000146883 0.000053056 0.000113521 3 6 -0.000060224 -0.000105183 -0.000128877 4 6 0.000025670 -0.000107939 -0.000205405 5 6 -0.000060253 -0.000104817 -0.000110431 6 6 -0.000121092 0.000057052 0.000147072 7 1 -0.000006274 -0.000007280 -0.000035136 8 1 -0.000006872 0.000033617 0.000043548 9 1 -0.000014314 0.000012357 0.000016356 10 6 -0.000044685 -0.000198000 -0.000169217 11 6 0.000071461 -0.000033140 -0.000352977 12 1 -0.000001873 -0.000016915 -0.000015650 13 1 -0.000007786 0.000010344 0.000023046 14 1 -0.000020796 -0.000023582 -0.000163611 15 8 0.000328840 0.000410918 -0.000141159 16 8 -0.000001600 0.000093526 0.000542088 17 16 0.000236531 -0.000014389 0.000160596 18 1 -0.000010111 -0.000039886 -0.000016882 19 1 0.000048256 -0.000116679 0.000013490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542088 RMS 0.000148354 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 78 Maximum DWI gradient std dev = 0.087075691 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 10.62173 # 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 -2.784558 -1.086613 0.019531 2 6 0 -1.562323 -1.396706 0.617895 3 6 0 -0.530722 -0.445502 0.645409 4 6 0 -0.731339 0.820532 0.060546 5 6 0 -1.961525 1.120386 -0.540790 6 6 0 -2.986072 0.172123 -0.558191 7 1 0 0.904096 -1.832698 1.488732 8 1 0 -3.581457 -1.828787 -0.003347 9 1 0 -1.406090 -2.380938 1.055267 10 6 0 0.795521 -0.764918 1.232197 11 6 0 0.358640 1.850468 0.079727 12 1 0 -2.118716 2.094120 -1.003330 13 1 0 -3.938544 0.408893 -1.028653 14 1 0 0.397251 2.372337 1.059100 15 8 0 1.769899 -1.034575 -1.224186 16 8 0 1.683768 1.334494 -0.119135 17 16 0 2.069630 -0.290168 -0.006689 18 1 0 0.977719 -0.199982 2.164342 19 1 0 0.249453 2.600249 -0.731317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395728 0.000000 3 C 2.425392 1.403477 0.000000 4 C 2.802604 2.432553 1.408954 0.000000 5 C 2.421196 2.799584 2.430283 1.401740 0.000000 6 C 1.399567 2.423111 2.803366 2.426332 1.396138 7 H 4.039971 2.651729 2.166613 3.428410 4.588187 8 H 1.089217 2.156279 3.411941 3.891804 3.407440 9 H 2.155968 1.088308 2.163369 3.419673 3.887824 10 C 3.793549 2.517131 1.485014 2.493535 3.781423 11 C 4.302297 3.811018 2.526349 1.499731 2.510225 12 H 3.406854 3.888934 3.419027 2.163024 1.089407 13 H 2.160304 3.408480 3.891751 3.412032 2.157043 14 H 4.813413 4.270864 2.995411 2.163083 3.113014 15 O 4.721506 3.824671 3.022458 3.368702 4.362845 16 O 5.083987 4.305783 2.942257 2.475719 3.675840 17 S 4.919162 3.847806 2.685366 3.013902 4.304084 18 H 4.420527 3.205535 2.154723 2.896254 4.207169 19 H 4.833420 4.591139 3.432294 2.180916 2.667343 6 7 8 9 10 6 C 0.000000 7 H 4.831420 0.000000 8 H 2.160087 4.727209 0.000000 9 H 3.408477 2.413591 2.481482 0.000000 10 C 4.287655 1.103519 4.670794 2.736771 0.000000 11 C 3.796166 3.981022 5.391491 4.687296 2.891245 12 H 2.155116 5.546861 4.304506 4.977127 4.654509 13 H 1.088392 5.900265 2.487162 4.305717 5.375932 14 H 4.347809 4.257205 5.882886 5.083864 3.167167 15 O 4.951660 2.957456 5.546010 4.134671 2.656304 16 O 4.832317 3.636513 6.143480 4.973014 2.650020 17 S 5.106661 2.444208 5.856803 4.192815 1.839451 18 H 4.823100 1.768511 5.304523 3.416015 1.105098 19 H 4.048999 5.000820 5.901031 5.544811 3.934199 11 12 13 14 15 11 C 0.000000 12 H 2.714714 0.000000 13 H 4.666094 2.480404 0.000000 14 H 1.110410 3.265136 5.197398 0.000000 15 O 3.466312 4.995882 5.891363 4.324883 0.000000 16 O 1.435877 3.977150 5.770126 2.029898 2.615539 17 S 2.741766 4.921419 6.134431 3.319893 1.458177 18 H 2.988850 4.988483 5.893690 2.859253 3.578578 19 H 1.109903 2.436880 4.736008 1.810907 3.970721 16 17 18 19 16 O 0.000000 17 S 1.673636 0.000000 18 H 2.840314 2.431826 0.000000 19 H 2.008523 3.491796 4.093471 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9450082 0.7993661 0.6675222 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8666693648 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\IRC.chk" B after Tr= -0.000441 -0.000199 -0.000398 Rot= 1.000000 0.000248 -0.000065 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.769555070290E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.61D-03 Max=6.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.59D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.41D-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 -0.000167280 0.000081191 0.000231514 2 6 -0.000117889 0.000047347 0.000091497 3 6 -0.000050987 -0.000089763 -0.000106947 4 6 0.000024040 -0.000083792 -0.000168604 5 6 -0.000054662 -0.000088141 -0.000084522 6 6 -0.000097376 0.000052046 0.000126691 7 1 -0.000005198 -0.000003575 -0.000031053 8 1 -0.000003268 0.000029283 0.000035705 9 1 -0.000011129 0.000010860 0.000013012 10 6 -0.000036515 -0.000169225 -0.000143093 11 6 0.000084517 -0.000020947 -0.000314282 12 1 -0.000002263 -0.000014248 -0.000011959 13 1 -0.000005335 0.000009123 0.000020046 14 1 -0.000013036 -0.000034233 -0.000169935 15 8 0.000272231 0.000354942 -0.000108668 16 8 -0.000050151 0.000093881 0.000473846 17 16 0.000192763 -0.000016962 0.000132122 18 1 -0.000008693 -0.000035864 -0.000016731 19 1 0.000050232 -0.000121922 0.000031360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000473846 RMS 0.000127807 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000085 at pt 15 Maximum DWI gradient std dev = 0.110751507 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 10.88749 # 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 -2.792009 -1.083260 0.029378 2 6 0 -1.567698 -1.395606 0.622036 3 6 0 -0.531927 -0.448412 0.640785 4 6 0 -0.730775 0.816274 0.052913 5 6 0 -1.962928 1.117792 -0.544245 6 6 0 -2.991356 0.173808 -0.552760 7 1 0 0.901099 -1.842081 1.475541 8 1 0 -3.592140 -1.822114 0.014357 9 1 0 -1.413066 -2.378656 1.062673 10 6 0 0.793962 -0.772396 1.226011 11 6 0 0.357901 1.847947 0.065358 12 1 0 -2.118762 2.090275 -1.009935 13 1 0 -3.945253 0.412566 -1.019308 14 1 0 0.383045 2.388328 1.035306 15 8 0 1.778349 -1.023835 -1.229200 16 8 0 1.687920 1.334956 -0.104505 17 16 0 2.072984 -0.290126 -0.003899 18 1 0 0.974244 -0.213975 2.162663 19 1 0 0.255478 2.581976 -0.761035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395614 0.000000 3 C 2.425865 1.403692 0.000000 4 C 2.803118 2.432438 1.408746 0.000000 5 C 2.420961 2.798855 2.430032 1.402039 0.000000 6 C 1.399587 2.422810 2.803658 2.426897 1.396010 7 H 4.038098 2.650051 2.166262 3.428371 4.587269 8 H 1.089193 2.156281 3.412385 3.892299 3.407260 9 H 2.155744 1.088329 2.163385 3.419461 3.887118 10 C 3.793119 2.516072 1.485072 2.494966 3.782468 11 C 4.302929 3.812933 2.529066 1.499906 2.508184 12 H 3.406576 3.888234 3.418750 2.163154 1.089437 13 H 2.160373 3.408264 3.892042 3.412552 2.156999 14 H 4.810902 4.277189 3.006645 2.162647 3.100456 15 O 4.740856 3.842046 3.027430 3.365340 4.364961 16 O 5.092686 4.310787 2.943396 2.478688 3.683643 17 S 4.929333 3.855963 2.688166 3.014699 4.308456 18 H 4.414886 3.198633 2.153979 2.901645 4.210455 19 H 4.831758 4.588902 3.430505 2.180117 2.666863 6 7 8 9 10 6 C 0.000000 7 H 4.830012 0.000000 8 H 2.160155 4.724897 0.000000 9 H 3.408181 2.411168 2.481344 0.000000 10 C 4.288119 1.103616 4.669894 2.734543 0.000000 11 C 3.795040 3.987478 5.392103 4.689897 2.898873 12 H 2.154826 5.546221 4.304278 4.976450 4.655996 13 H 1.088390 5.898715 2.487358 4.305524 5.376408 14 H 4.337353 4.284687 5.879817 5.094202 3.193023 15 O 4.964071 2.958837 5.570084 4.156122 2.657123 16 O 4.841985 3.634445 6.153069 4.976880 2.647710 17 S 5.115078 2.443485 5.868641 4.201437 1.838793 18 H 4.821813 1.768676 5.296526 3.405154 1.105284 19 H 4.047788 4.999138 5.899272 5.542366 3.935751 11 12 13 14 15 11 C 0.000000 12 H 2.710873 0.000000 13 H 4.664113 2.480094 0.000000 14 H 1.110605 3.245132 5.182589 0.000000 15 O 3.455529 4.993318 5.904822 4.326397 0.000000 16 O 1.435606 3.985114 5.781030 2.027673 2.614768 17 S 2.741836 4.924343 6.143615 3.333160 1.458252 18 H 3.005011 4.994159 5.892278 2.896969 3.578714 19 H 1.110052 2.437363 4.734891 1.811246 3.942104 16 17 18 19 16 O 0.000000 17 S 1.673107 0.000000 18 H 2.837000 2.430437 0.000000 19 H 2.009473 3.482177 4.108769 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9505811 0.7968269 0.6657037 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7828340558 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\IRC.chk" B after Tr= -0.000420 -0.000205 -0.000435 Rot= 1.000000 0.000256 -0.000065 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.770218783978E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.00D-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 -0.000133182 0.000067118 0.000190702 2 6 -0.000093642 0.000041803 0.000072870 3 6 -0.000042523 -0.000076222 -0.000088338 4 6 0.000023405 -0.000061775 -0.000137844 5 6 -0.000048642 -0.000073700 -0.000063198 6 6 -0.000077555 0.000047252 0.000108792 7 1 -0.000004253 -0.000000466 -0.000027333 8 1 -0.000000650 0.000025178 0.000029092 9 1 -0.000008521 0.000009392 0.000010233 10 6 -0.000029641 -0.000143757 -0.000120094 11 6 0.000097387 -0.000009277 -0.000279280 12 1 -0.000002453 -0.000011852 -0.000008952 13 1 -0.000003275 0.000008001 0.000017464 14 1 -0.000005484 -0.000046221 -0.000177980 15 8 0.000222222 0.000307429 -0.000081771 16 8 -0.000093939 0.000096778 0.000413716 17 16 0.000155800 -0.000019088 0.000107822 18 1 -0.000007493 -0.000032103 -0.000016488 19 1 0.000052440 -0.000128488 0.000050587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413716 RMS 0.000111211 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000090 at pt 112 Maximum DWI gradient std dev = 0.141343639 at pt 188 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 11.15325 # 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 -2.799048 -1.080012 0.038845 2 6 0 -1.572760 -1.394536 0.625950 3 6 0 -0.533037 -0.451225 0.636289 4 6 0 -0.730216 0.812137 0.045527 5 6 0 -1.964396 1.115375 -0.547274 6 6 0 -2.996469 0.175539 -0.547268 7 1 0 0.898153 -1.851396 1.462399 8 1 0 -3.602161 -1.815701 0.031236 9 1 0 -1.419582 -2.376470 1.069627 10 6 0 0.792483 -0.779847 1.219930 11 6 0 0.357364 1.845306 0.050295 12 1 0 -2.119039 2.086714 -1.015806 13 1 0 -3.951776 0.416278 -1.009894 14 1 0 0.369066 2.405204 1.009588 15 8 0 1.786354 -1.013026 -1.234056 16 8 0 1.691731 1.335327 -0.089577 17 16 0 2.076211 -0.290136 -0.001099 18 1 0 0.970904 -0.228018 2.161051 19 1 0 0.262187 2.562253 -0.792012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395493 0.000000 3 C 2.426338 1.403912 0.000000 4 C 2.803630 2.432320 1.408532 0.000000 5 C 2.420723 2.798122 2.429783 1.402344 0.000000 6 C 1.399611 2.422504 2.803950 2.427461 1.395874 7 H 4.036191 2.648355 2.165928 3.428341 4.586361 8 H 1.089169 2.156278 3.412830 3.892790 3.407074 9 H 2.155514 1.088350 2.163403 3.419243 3.886408 10 C 3.792645 2.514962 1.485137 2.496447 3.783551 11 C 4.303551 3.814884 2.531849 1.500097 2.506084 12 H 3.406297 3.887530 3.418473 2.163286 1.089467 13 H 2.160444 3.408042 3.892333 3.413073 2.156949 14 H 4.808952 4.284378 3.018663 2.162336 3.087479 15 O 4.759272 3.858603 3.032059 3.361796 4.366908 16 O 5.100730 4.315210 2.944188 2.481493 3.691224 17 S 4.938993 3.863662 2.690797 3.015495 4.312804 18 H 4.409330 3.191791 2.153268 2.907090 4.213754 19 H 4.829863 4.586266 3.428334 2.179276 2.666651 6 7 8 9 10 6 C 0.000000 7 H 4.828593 0.000000 8 H 2.160224 4.722535 0.000000 9 H 3.407884 2.408707 2.481203 0.000000 10 C 4.288579 1.103710 4.668928 2.732221 0.000000 11 C 3.793863 3.994008 5.392697 4.692544 2.906682 12 H 2.154531 5.545599 4.304044 4.975770 4.657537 13 H 1.088388 5.897151 2.487552 4.305329 5.376878 14 H 4.326896 4.313191 5.877403 5.105612 3.219950 15 O 4.975917 2.960175 5.592973 4.176596 2.657855 16 O 4.851165 3.632300 6.161889 4.980106 2.645263 17 S 5.123206 2.442781 5.879822 4.209491 1.838120 18 H 4.820571 1.768831 5.288646 3.394330 1.105468 19 H 4.046621 4.996711 5.897238 5.539407 3.936846 11 12 13 14 15 11 C 0.000000 12 H 2.706921 0.000000 13 H 4.662060 2.479781 0.000000 14 H 1.110795 3.224022 5.167572 0.000000 15 O 3.444072 4.990803 5.917709 4.327463 0.000000 16 O 1.435332 3.993050 5.791442 2.025400 2.614105 17 S 2.741750 4.927390 6.152505 3.346744 1.458344 18 H 3.021655 4.999816 5.890907 2.936314 3.578819 19 H 1.110204 2.438536 4.733938 1.811587 3.911663 16 17 18 19 16 O 0.000000 17 S 1.672658 0.000000 18 H 2.833543 2.429086 0.000000 19 H 2.010561 3.471650 4.124133 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9560812 0.7944368 0.6639751 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7056124350 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\IRC.chk" B after Tr= -0.000397 -0.000211 -0.000473 Rot= 1.000000 0.000266 -0.000064 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.770786636714E-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 -0.000105715 0.000055214 0.000157464 2 6 -0.000074417 0.000036750 0.000058017 3 6 -0.000035096 -0.000064664 -0.000073026 4 6 0.000023698 -0.000042240 -0.000112914 5 6 -0.000042589 -0.000061638 -0.000046483 6 6 -0.000061500 0.000042959 0.000093377 7 1 -0.000003451 0.000002017 -0.000024072 8 1 0.000001070 0.000021477 0.000023727 9 1 -0.000006495 0.000008064 0.000008042 10 6 -0.000024075 -0.000122299 -0.000100723 11 6 0.000109403 0.000001482 -0.000248189 12 1 -0.000002450 -0.000009794 -0.000006620 13 1 -0.000001617 0.000006994 0.000015264 14 1 0.000001825 -0.000059321 -0.000187100 15 8 0.000180424 0.000268338 -0.000060414 16 8 -0.000132950 0.000101583 0.000361387 17 16 0.000125822 -0.000020364 0.000087717 18 1 -0.000006521 -0.000028762 -0.000016208 19 1 0.000054637 -0.000135797 0.000070754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361387 RMS 0.000098724 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000119 at pt 19 Maximum DWI gradient std dev = 0.178602544 at pt 186 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 11.41900 # 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 -2.805677 -1.076876 0.047924 2 6 0 -1.577512 -1.393502 0.629649 3 6 0 -0.534051 -0.453940 0.631935 4 6 0 -0.729655 0.808124 0.038400 5 6 0 -1.965907 1.113136 -0.549889 6 6 0 -3.001391 0.177308 -0.541741 7 1 0 0.895271 -1.860615 1.449358 8 1 0 -3.611533 -1.809563 0.047278 9 1 0 -1.425654 -2.374386 1.076148 10 6 0 0.791087 -0.787248 1.213973 11 6 0 0.357058 1.842508 0.034579 12 1 0 -2.119509 2.083442 -1.020965 13 1 0 -3.958085 0.420016 -1.000453 14 1 0 0.355401 2.422839 0.981935 15 8 0 1.793874 -1.002129 -1.238762 16 8 0 1.695176 1.335616 -0.074388 17 16 0 2.079309 -0.290196 0.001708 18 1 0 0.967703 -0.242062 2.159511 19 1 0 0.269618 2.541025 -0.824095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395365 0.000000 3 C 2.426810 1.404135 0.000000 4 C 2.804137 2.432200 1.408315 0.000000 5 C 2.420485 2.797391 2.429537 1.402652 0.000000 6 C 1.399638 2.422196 2.804240 2.428019 1.395733 7 H 4.034264 2.646654 2.165612 3.428317 4.585469 8 H 1.089144 2.156270 3.413273 3.893274 3.406885 9 H 2.155282 1.088373 2.163422 3.419021 3.885702 10 C 3.792133 2.513811 1.485212 2.497968 3.784665 11 C 4.304170 3.816862 2.534677 1.500304 2.503947 12 H 3.406018 3.886827 3.418196 2.163420 1.089495 13 H 2.160514 3.407815 3.892621 3.413590 2.156895 14 H 4.807577 4.292402 3.031416 2.162154 3.074130 15 O 4.776716 3.874323 3.036321 3.358029 4.368620 16 O 5.108107 4.319056 2.944632 2.484105 3.698530 17 S 4.948140 3.870909 2.693259 3.016278 4.317102 18 H 4.403874 3.185029 2.152590 2.912564 4.217046 19 H 4.827740 4.583205 3.425744 2.178392 2.666763 6 7 8 9 10 6 C 0.000000 7 H 4.827172 0.000000 8 H 2.160295 4.720139 0.000000 9 H 3.407588 2.406229 2.481061 0.000000 10 C 4.289032 1.103801 4.667909 2.729825 0.000000 11 C 3.792654 4.000550 5.393283 4.695224 2.914614 12 H 2.154232 5.544996 4.303808 4.975093 4.659119 13 H 1.088386 5.895584 2.487742 4.305132 5.377342 14 H 4.316486 4.342571 5.875659 5.118046 3.247819 15 O 4.987131 2.961499 5.614648 4.196100 2.658508 16 O 4.859819 3.630089 6.169936 4.982713 2.642689 17 S 5.131025 2.442100 5.890351 4.216994 1.837434 18 H 4.819372 1.768976 5.280908 3.383583 1.105650 19 H 4.045539 4.993443 5.894934 5.535895 3.937392 11 12 13 14 15 11 C 0.000000 12 H 2.702889 0.000000 13 H 4.659961 2.479469 0.000000 14 H 1.110977 3.201871 5.152409 0.000000 15 O 3.431879 4.988261 5.929951 4.327944 0.000000 16 O 1.435051 4.000885 5.801317 2.023084 2.613534 17 S 2.741470 4.930527 6.161075 3.360545 1.458454 18 H 3.038693 5.005425 5.889575 2.977129 3.578899 19 H 1.110357 2.440506 4.733207 1.811925 3.879336 16 17 18 19 16 O 0.000000 17 S 1.672308 0.000000 18 H 2.829945 2.427776 0.000000 19 H 2.011787 3.460165 4.139420 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9615056 0.7921986 0.6623435 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6355110643 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\IRC.chk" B after Tr= -0.000372 -0.000219 -0.000509 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) = -0.771276962980E-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=4.66D-03 Max=6.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.50D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.25D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.24D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.56D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=3.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.93D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.05D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.97D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084705 0.000045860 0.000131521 2 6 -0.000059822 0.000032474 0.000046849 3 6 -0.000028926 -0.000055331 -0.000060885 4 6 0.000024550 -0.000025405 -0.000093673 5 6 -0.000036791 -0.000051844 -0.000033890 6 6 -0.000049119 0.000039206 0.000080678 7 1 -0.000002809 0.000003907 -0.000021406 8 1 0.000002057 0.000018328 0.000019562 9 1 -0.000005010 0.000006940 0.000006406 10 6 -0.000019747 -0.000105167 -0.000085290 11 6 0.000119910 0.000010965 -0.000221624 12 1 -0.000002309 -0.000008111 -0.000004881 13 1 -0.000000376 0.000006138 0.000013441 14 1 0.000008796 -0.000073022 -0.000196331 15 8 0.000147734 0.000237500 -0.000043946 16 8 -0.000166801 0.000107374 0.000316641 17 16 0.000102592 -0.000020837 0.000071758 18 1 -0.000005762 -0.000025963 -0.000015943 19 1 0.000056537 -0.000143013 0.000091013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000316641 RMS 0.000090164 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000132 at pt 23 Maximum DWI gradient std dev = 0.220442131 at pt 276 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 11.68476 # 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 -2.811925 -1.073843 0.056633 2 6 0 -1.581983 -1.392501 0.633157 3 6 0 -0.534977 -0.456567 0.627726 4 6 0 -0.729094 0.804232 0.031533 5 6 0 -1.967436 1.111075 -0.552121 6 6 0 -3.006120 0.179116 -0.536200 7 1 0 0.892459 -1.869730 1.436420 8 1 0 -3.620307 -1.803680 0.062527 9 1 0 -1.431333 -2.372398 1.082282 10 6 0 0.789772 -0.794595 1.208141 11 6 0 0.357003 1.839510 0.018287 12 1 0 -2.120127 2.080451 -1.025465 13 1 0 -3.964167 0.423779 -0.991026 14 1 0 0.342143 2.441024 0.952423 15 8 0 1.800942 -0.991135 -1.243324 16 8 0 1.698221 1.335834 -0.059010 17 16 0 2.082286 -0.290294 0.004524 18 1 0 0.964630 -0.256095 2.158038 19 1 0 0.277775 2.518301 -0.857037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395235 0.000000 3 C 2.427276 1.404359 0.000000 4 C 2.804635 2.432079 1.408098 0.000000 5 C 2.420250 2.796668 2.429296 1.402960 0.000000 6 C 1.399667 2.421889 2.804526 2.428568 1.395588 7 H 4.032333 2.644965 2.165315 3.428295 4.584593 8 H 1.089119 2.156259 3.413711 3.893749 3.406696 9 H 2.155049 1.088396 2.163442 3.418799 3.885005 10 C 3.791592 2.512632 1.485296 2.499521 3.785802 11 C 4.304787 3.818851 2.537521 1.500527 2.501799 12 H 3.405744 3.886133 3.417924 2.163552 1.089523 13 H 2.160584 3.407587 3.892905 3.414099 2.156838 14 H 4.806753 4.301175 3.044799 2.162099 3.060485 15 O 4.793252 3.889275 3.040248 3.354055 4.370094 16 O 5.114815 4.322343 2.944739 2.486495 3.705498 17 S 4.956809 3.877745 2.695569 3.017046 4.321334 18 H 4.398521 3.178352 2.151945 2.918050 4.220323 19 H 4.825405 4.579711 3.422708 2.177470 2.667251 6 7 8 9 10 6 C 0.000000 7 H 4.825756 0.000000 8 H 2.160366 4.717733 0.000000 9 H 3.407295 2.403767 2.480917 0.000000 10 C 4.289480 1.103889 4.666849 2.727381 0.000000 11 C 3.791432 4.007028 5.393866 4.697914 2.922593 12 H 2.153936 5.544410 4.303574 4.974425 4.660729 13 H 1.088385 5.894022 2.487929 4.304935 5.377798 14 H 4.306169 4.372607 5.874559 5.131384 3.276430 15 O 4.997736 2.962819 5.635195 4.214728 2.659093 16 O 4.867909 3.627837 6.177222 4.984741 2.640016 17 S 5.138541 2.441441 5.900277 4.224007 1.836738 18 H 4.818214 1.769113 5.273314 3.372926 1.105831 19 H 4.044588 4.989248 5.892382 5.531812 3.937307 11 12 13 14 15 11 C 0.000000 12 H 2.698822 0.000000 13 H 4.657845 2.479160 0.000000 14 H 1.111148 3.178809 5.137176 0.000000 15 O 3.418944 4.985668 5.941559 4.327715 0.000000 16 O 1.434759 4.008525 5.810606 2.020740 2.613032 17 S 2.740959 4.933719 6.169329 3.374419 1.458581 18 H 3.056028 5.010975 5.888283 3.019180 3.578962 19 H 1.110508 2.443361 4.732764 1.812253 3.845179 16 17 18 19 16 O 0.000000 17 S 1.672075 0.000000 18 H 2.826252 2.426509 0.000000 19 H 2.013143 3.447717 4.154483 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9668602 0.7901044 0.6608080 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5725083883 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\IRC.chk" B after Tr= -0.000346 -0.000229 -0.000541 Rot= 1.000000 0.000284 -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) = -0.771707471407E-01 A.U. after 15 cycles NFock= 14 Conv=0.74D-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=6.05D-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 -0.000069462 0.000039000 0.000112294 2 6 -0.000049361 0.000029059 0.000038849 3 6 -0.000024046 -0.000048176 -0.000051785 4 6 0.000025673 -0.000011483 -0.000079694 5 6 -0.000031736 -0.000044128 -0.000024681 6 6 -0.000040159 0.000036260 0.000070896 7 1 -0.000002329 0.000005313 -0.000019390 8 1 0.000002504 0.000015802 0.000016484 9 1 -0.000003985 0.000006043 0.000005238 10 6 -0.000016542 -0.000092377 -0.000073773 11 6 0.000128344 0.000018781 -0.000200286 12 1 -0.000002098 -0.000006787 -0.000003624 13 1 0.000000474 0.000005462 0.000012018 14 1 0.000015287 -0.000086609 -0.000204662 15 8 0.000124139 0.000214382 -0.000031604 16 8 -0.000194961 0.000113154 0.000279263 17 16 0.000085588 -0.000020622 0.000059948 18 1 -0.000005212 -0.000023792 -0.000015784 19 1 0.000057882 -0.000149282 0.000110292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279263 RMS 0.000084936 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000146 at pt 25 Maximum DWI gradient std dev = 0.262919621 at pt 272 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 11.95052 # 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 -2.817843 -1.070886 0.065012 2 6 0 -1.586218 -1.391528 0.636502 3 6 0 -0.535835 -0.459124 0.623651 4 6 0 -0.728539 0.800448 0.024918 5 6 0 -1.968972 1.109189 -0.554004 6 6 0 -3.010671 0.180975 -0.530650 7 1 0 0.889718 -1.878754 1.423537 8 1 0 -3.628571 -1.798005 0.077069 9 1 0 -1.436689 -2.370497 1.088077 10 6 0 0.788526 -0.801897 1.202408 11 6 0 0.357199 1.836267 0.001520 12 1 0 -2.120851 2.077734 -1.029366 13 1 0 -3.970035 0.427584 -0.981628 14 1 0 0.329378 2.459504 0.921195 15 8 0 1.807663 -0.980052 -1.247741 16 8 0 1.700829 1.335991 -0.043545 17 16 0 2.085162 -0.290411 0.007354 18 1 0 0.961665 -0.270142 2.156620 19 1 0 0.286628 2.494144 -0.890539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395103 0.000000 3 C 2.427733 1.404581 0.000000 4 C 2.805119 2.431956 1.407884 0.000000 5 C 2.420019 2.795960 2.429065 1.403262 0.000000 6 C 1.399698 2.421586 2.804808 2.429100 1.395443 7 H 4.030416 2.643307 2.165034 3.428267 4.583730 8 H 1.089094 2.156245 3.414142 3.894209 3.406508 9 H 2.154816 1.088419 2.163464 3.418578 3.884323 10 C 3.791032 2.511439 1.485391 2.501096 3.786955 11 C 4.305400 3.820829 2.540350 1.500765 2.499665 12 H 3.405477 3.885451 3.417658 2.163679 1.089549 13 H 2.160652 3.407360 3.893186 3.414595 2.156780 14 H 4.806423 4.310569 3.058678 2.162167 3.046633 15 O 4.809041 3.903602 3.043922 3.349949 4.371403 16 O 5.120864 4.325102 2.944530 2.488639 3.712068 17 S 4.965071 3.884240 2.697761 3.017813 4.325507 18 H 4.393255 3.171746 2.151328 2.923543 4.223584 19 H 4.822889 4.575790 3.419212 2.176518 2.668162 6 7 8 9 10 6 C 0.000000 7 H 4.824352 0.000000 8 H 2.160437 4.715340 0.000000 9 H 3.407008 2.401357 2.480772 0.000000 10 C 4.289921 1.103974 4.665765 2.724915 0.000000 11 C 3.790217 4.013364 5.394442 4.700585 2.930543 12 H 2.153645 5.543831 4.303344 4.973771 4.662356 13 H 1.088383 5.892471 2.488109 4.304739 5.378247 14 H 4.295983 4.403046 5.874035 5.145459 3.305546 15 O 5.007848 2.964121 5.654804 4.232635 2.659625 16 O 4.875404 3.625579 6.183768 4.986245 2.637283 17 S 5.145791 2.440798 5.909691 4.230621 1.836038 18 H 4.817092 1.769243 5.265848 3.362347 1.106011 19 H 4.043816 4.984065 5.889617 5.527158 3.936523 11 12 13 14 15 11 C 0.000000 12 H 2.694767 0.000000 13 H 4.655741 2.478861 0.000000 14 H 1.111305 3.155006 5.121951 0.000000 15 O 3.405312 4.983068 5.952650 4.326679 0.000000 16 O 1.434450 4.015877 5.819270 2.018386 2.612576 17 S 2.740191 4.936948 6.177298 3.388202 1.458724 18 H 3.073564 5.016466 5.887027 3.062193 3.579016 19 H 1.110654 2.447168 4.732668 1.812570 3.809353 16 17 18 19 16 O 0.000000 17 S 1.671971 0.000000 18 H 2.822544 2.425283 0.000000 19 H 2.014617 3.434339 4.169188 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9721610 0.7881364 0.6593587 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5160285679 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\IRC.chk" B after Tr= -0.000321 -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) = -0.772094594216E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=6.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=7.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.14D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.82D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.01D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-09 Max=5.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059050 0.000034363 0.000098917 2 6 -0.000042369 0.000026474 0.000033327 3 6 -0.000020381 -0.000043034 -0.000045453 4 6 0.000026773 -0.000000491 -0.000070394 5 6 -0.000027734 -0.000038196 -0.000017989 6 6 -0.000034224 0.000034308 0.000064079 7 1 -0.000002001 0.000006367 -0.000018017 8 1 0.000002593 0.000013886 0.000014334 9 1 -0.000003327 0.000005353 0.000004434 10 6 -0.000014287 -0.000083641 -0.000065872 11 6 0.000134439 0.000024621 -0.000184698 12 1 -0.000001878 -0.000005771 -0.000002725 13 1 0.000001000 0.000004983 0.000011011 14 1 0.000021156 -0.000099384 -0.000211327 15 8 0.000108832 0.000198206 -0.000022609 16 8 -0.000217204 0.000118100 0.000248970 17 16 0.000074009 -0.000019880 0.000052200 18 1 -0.000004861 -0.000022282 -0.000015812 19 1 0.000058515 -0.000153981 0.000127624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248970 RMS 0.000082180 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000164 at pt 27 Maximum DWI gradient std dev = 0.301377222 at pt 359 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 12.21628 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001394 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 -2.556777 -1.162767 -0.211454 2 6 0 -1.470135 -1.393655 0.560383 3 6 0 -0.531255 -0.326134 0.903958 4 6 0 -0.805810 1.011750 0.374688 5 6 0 -1.979933 1.183327 -0.479067 6 6 0 -2.820362 0.158724 -0.747879 7 1 0 0.860306 -1.616884 1.903873 8 1 0 -3.261171 -1.957346 -0.457854 9 1 0 -1.256518 -2.385605 0.957628 10 6 0 0.625358 -0.611109 1.579840 11 6 0 0.071117 2.039980 0.556378 12 1 0 -2.153887 2.181445 -0.882236 13 1 0 -3.703123 0.286901 -1.370620 14 1 0 0.847842 2.051017 1.313196 15 8 0 1.777210 -1.375279 -1.139995 16 8 0 1.741621 1.136410 -0.436555 17 16 0 2.028534 -0.271060 -0.276204 18 1 0 1.205171 0.140626 2.102461 19 1 0 -0.006451 2.972424 0.010989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352713 0.000000 3 C 2.459032 1.462581 0.000000 4 C 2.852713 2.502356 1.464732 0.000000 5 C 2.430746 2.825100 2.507968 1.461815 0.000000 6 C 1.450369 2.438144 2.864205 2.458909 1.352181 7 H 4.044414 2.699213 2.145299 3.467574 4.646133 8 H 1.090064 2.135970 3.459455 3.941758 3.392027 9 H 2.133719 1.089679 2.184103 3.476345 3.914678 10 C 3.693108 2.458203 1.369591 2.476753 3.774473 11 C 4.213429 3.763685 2.466203 1.363551 2.452103 12 H 3.434534 3.915356 3.480141 2.182970 1.090433 13 H 2.181585 3.396951 3.950983 3.459180 2.137248 14 H 4.923860 4.219657 2.778530 2.166896 3.458527 15 O 4.437431 3.665634 3.256910 3.829382 4.593410 16 O 4.879868 4.208383 3.016948 2.676389 3.722093 17 S 4.671660 3.768392 2.819279 3.178485 4.268982 18 H 4.604920 3.448084 2.160891 2.790717 4.230414 19 H 4.863482 4.637549 3.457355 2.148371 2.708442 6 7 8 9 10 6 C 0.000000 7 H 4.871539 0.000000 8 H 2.180866 4.762378 0.000000 9 H 3.439182 2.442796 2.491111 0.000000 10 C 4.228937 1.082489 4.590170 2.660346 0.000000 11 C 3.687935 3.976333 5.302021 4.637825 2.895330 12 H 2.133926 5.592412 4.305318 5.004829 4.645900 13 H 1.087888 5.930564 2.462744 4.306844 5.314827 14 H 4.613516 3.715179 6.007294 4.923248 2.684681 15 O 4.862571 3.188137 5.117558 3.824172 3.050938 16 O 4.675947 3.719536 5.882151 4.830856 2.892354 17 S 4.890704 2.815800 5.554956 4.096975 2.351475 18 H 4.932513 1.802002 5.559219 3.708422 1.083707 19 H 4.051036 5.039448 5.925846 5.582766 3.962599 11 12 13 14 15 11 C 0.000000 12 H 2.653350 0.000000 13 H 4.586011 2.495585 0.000000 14 H 1.084526 3.721198 5.570121 0.000000 15 O 4.177611 5.307565 5.731499 4.315249 0.000000 16 O 2.143115 4.057796 5.589219 2.167251 2.608577 17 S 3.140952 4.886174 5.861822 3.051601 1.424289 18 H 2.698888 4.935244 6.014569 2.097669 3.624737 19 H 1.083014 2.456620 4.773496 1.809572 4.838257 16 17 18 19 16 O 0.000000 17 S 1.445338 0.000000 18 H 2.779562 2.550580 0.000000 19 H 2.574296 3.839770 3.723086 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6488313 0.8074001 0.6867751 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7002064836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\IRC.chk" B after Tr= 0.012939 0.005897 0.008288 Rot= 0.999984 -0.005557 -0.000729 0.000335 Ang= -0.64 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) = -0.553320727641E-02 A.U. after 18 cycles NFock= 17 Conv=0.81D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=3.77D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.52D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.12D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.04D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.01D-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=2.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-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 -0.000049769 -0.000013467 -0.000114830 2 6 0.000064779 -0.000032057 0.000015174 3 6 -0.000359974 0.000120107 0.000068433 4 6 -0.000468322 -0.000012970 0.000184368 5 6 -0.000112576 0.000092089 0.000046633 6 6 -0.000066101 -0.000147199 -0.000077668 7 1 -0.000090273 0.000013592 0.000137227 8 1 0.000004326 -0.000004863 -0.000012413 9 1 0.000000110 -0.000007505 -0.000007737 10 6 -0.000604059 0.000093719 0.001206092 11 6 -0.000864525 0.000834060 0.000969975 12 1 -0.000020086 -0.000000387 -0.000010776 13 1 0.000004131 -0.000016441 -0.000018498 14 1 -0.000152172 0.000062257 -0.000107123 15 8 0.000204465 -0.000368638 -0.000121842 16 8 0.001648426 -0.000063421 -0.000837664 17 16 0.001143037 -0.000586395 -0.001527127 18 1 -0.000073569 -0.000054054 -0.000003118 19 1 -0.000207846 0.000091575 0.000210894 ------------------------------------------------------------------- Cartesian Forces: Max 0.001648426 RMS 0.000467556 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004374 at pt 14 Maximum DWI gradient std dev = 0.078997147 at pt 19 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 0.26571 # 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 -2.556423 -1.164015 -0.212146 2 6 0 -1.470804 -1.394422 0.559666 3 6 0 -0.532291 -0.325820 0.907131 4 6 0 -0.808471 1.015275 0.377349 5 6 0 -1.982989 1.183678 -0.479200 6 6 0 -2.820786 0.158461 -0.749058 7 1 0 0.850426 -1.614591 1.919225 8 1 0 -3.260495 -1.958418 -0.459823 9 1 0 -1.256320 -2.386407 0.956520 10 6 0 0.614056 -0.609850 1.593742 11 6 0 0.055307 2.048413 0.568007 12 1 0 -2.157181 2.181597 -0.882877 13 1 0 -3.702824 0.284682 -1.373336 14 1 0 0.847841 2.052553 1.307649 15 8 0 1.779156 -1.378684 -1.141196 16 8 0 1.757698 1.132565 -0.443903 17 16 0 2.033684 -0.272304 -0.283479 18 1 0 1.204587 0.143185 2.101612 19 1 0 -0.031276 2.986342 0.033887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351795 0.000000 3 C 2.460176 1.464053 0.000000 4 C 2.855197 2.505706 1.468155 0.000000 5 C 2.431421 2.826336 2.510981 1.463396 0.000000 6 C 1.451588 2.438577 2.866130 2.460149 1.351220 7 H 4.043808 2.699071 2.144102 3.470665 4.648763 8 H 1.090017 2.135519 3.460786 3.944126 3.391926 9 H 2.133141 1.089739 2.184646 3.479576 3.915974 10 C 3.690565 2.455913 1.366096 2.478755 3.776040 11 C 4.213013 3.765926 2.469263 1.360088 2.449299 12 H 3.435462 3.916626 3.483036 2.183459 1.090477 13 H 2.182045 3.396734 3.952914 3.460628 2.136704 14 H 4.923932 4.221047 2.778819 2.164435 3.458523 15 O 4.439197 3.668163 3.262967 3.838337 4.599748 16 O 4.892814 4.220905 3.032528 2.696930 3.741203 17 S 4.676465 3.775113 2.829248 3.189420 4.276898 18 H 4.605154 3.449572 2.159512 2.790345 4.231295 19 H 4.864398 4.641096 3.461789 2.146416 2.705927 6 7 8 9 10 6 C 0.000000 7 H 4.872499 0.000000 8 H 2.181325 4.762117 0.000000 9 H 3.439899 2.441491 2.491169 0.000000 10 C 4.228138 1.082273 4.587800 2.657162 0.000000 11 C 3.684901 3.984420 5.301479 4.641006 2.903566 12 H 2.133391 5.595402 4.305346 5.006156 4.648180 13 H 1.087955 5.931298 2.462044 4.306778 5.314057 14 H 4.612641 3.717792 6.007518 4.924952 2.687917 15 O 4.865805 3.206926 5.118441 3.824923 3.070578 16 O 4.690897 3.735557 5.893783 4.840315 2.914776 17 S 4.895733 2.837911 5.558993 4.102579 2.377654 18 H 4.932563 1.802352 5.560093 3.710274 1.083384 19 H 4.048614 5.049800 5.926403 5.587344 3.972681 11 12 13 14 15 11 C 0.000000 12 H 2.649133 0.000000 13 H 4.582916 2.495566 0.000000 14 H 1.084065 3.720916 5.569705 0.000000 15 O 4.199765 5.313858 5.733479 4.317127 0.000000 16 O 2.181943 4.076695 5.603575 2.177648 2.606348 17 S 3.166186 4.893287 5.865625 3.056612 1.422863 18 H 2.702347 4.935968 6.014813 2.098412 3.627949 19 H 1.082816 2.451029 4.770693 1.807562 4.869490 16 17 18 19 16 O 0.000000 17 S 1.440681 0.000000 18 H 2.786476 2.559041 0.000000 19 H 2.620152 3.870860 3.726444 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6396919 0.8037719 0.6844587 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3073177530 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\IRC.chk" B after Tr= -0.000392 0.000184 0.000272 Rot= 1.000000 -0.000030 0.000032 -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) = -0.584910991012E-02 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.43D-05 Max=6.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.39D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.49D-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=5.62D-07 Max=5.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.20D-07 Max=1.21D-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=3.17D-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 -0.000010046 -0.000095241 -0.000141946 2 6 -0.000001633 -0.000061901 -0.000033031 3 6 -0.000346462 0.000139476 0.000272166 4 6 -0.000532501 0.000215699 0.000315689 5 6 -0.000306126 0.000087424 0.000048744 6 6 -0.000083070 -0.000131000 -0.000139315 7 1 -0.000125494 0.000025207 0.000191061 8 1 0.000008905 -0.000010952 -0.000022833 9 1 0.000003467 -0.000008987 -0.000014196 10 6 -0.001193574 0.000186180 0.001780003 11 6 -0.001664891 0.001153003 0.001447827 12 1 -0.000035849 0.000000294 -0.000007796 13 1 0.000005813 -0.000024884 -0.000028945 14 1 -0.000111232 0.000058825 -0.000097617 15 8 0.000329916 -0.000591256 -0.000201355 16 8 0.002645573 -0.000393499 -0.001228350 17 16 0.001768244 -0.000641325 -0.002441716 18 1 -0.000063057 -0.000022713 0.000003890 19 1 -0.000287981 0.000115654 0.000297719 ------------------------------------------------------------------- Cartesian Forces: Max 0.002645573 RMS 0.000732493 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 = 0.000001796 at pt 14 Maximum DWI gradient std dev = 0.040338363 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 0.53141 # 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 -2.556085 -1.165257 -0.213027 2 6 0 -1.471448 -1.395024 0.559009 3 6 0 -0.533717 -0.325228 0.910277 4 6 0 -0.811530 1.018612 0.380126 5 6 0 -1.986244 1.184047 -0.479034 6 6 0 -2.821322 0.158025 -0.750269 7 1 0 0.839786 -1.611831 1.935390 8 1 0 -3.259533 -1.959701 -0.462142 9 1 0 -1.255930 -2.387078 0.955275 10 6 0 0.602887 -0.608188 1.607563 11 6 0 0.039985 2.056552 0.579503 12 1 0 -2.160827 2.181751 -0.883170 13 1 0 -3.702485 0.282353 -1.376267 14 1 0 0.846737 2.054793 1.303097 15 8 0 1.781171 -1.382369 -1.142498 16 8 0 1.773903 1.129165 -0.451034 17 16 0 2.039012 -0.273739 -0.290916 18 1 0 1.203003 0.145866 2.101875 19 1 0 -0.056540 3.000023 0.057349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351026 0.000000 3 C 2.461185 1.465330 0.000000 4 C 2.857374 2.508611 1.471103 0.000000 5 C 2.432017 2.827394 2.513549 1.464745 0.000000 6 C 1.452603 2.438921 2.867767 2.461233 1.350424 7 H 4.043151 2.698746 2.143063 3.473460 4.651110 8 H 1.089971 2.135148 3.461951 3.946198 3.391858 9 H 2.132646 1.089791 2.185142 3.482386 3.917082 10 C 3.688357 2.453862 1.363138 2.480656 3.777512 11 C 4.212806 3.768053 2.472128 1.357258 2.446910 12 H 3.436245 3.917709 3.485524 2.183898 1.090513 13 H 2.182415 3.396530 3.954558 3.461880 2.136249 14 H 4.924079 4.222426 2.779291 2.162266 3.458319 15 O 4.441041 3.670806 3.269578 3.847751 4.606527 16 O 4.906099 4.233676 3.048530 2.717998 3.760652 17 S 4.681430 3.781928 2.839797 3.200946 4.285232 18 H 4.605275 3.450720 2.158248 2.790062 4.232045 19 H 4.865222 4.644359 3.465902 2.144804 2.703559 6 7 8 9 10 6 C 0.000000 7 H 4.873282 0.000000 8 H 2.181698 4.761680 0.000000 9 H 3.440477 2.440013 2.491214 0.000000 10 C 4.227490 1.082077 4.585690 2.654267 0.000000 11 C 3.682360 3.991885 5.301144 4.643969 2.911118 12 H 2.132928 5.598145 4.305350 5.007286 4.650336 13 H 1.088015 5.931883 2.461430 4.306690 5.313430 14 H 4.611800 3.720749 6.007801 4.926703 2.691399 15 O 4.869251 3.226803 5.119072 3.825451 3.090396 16 O 4.706245 3.752420 5.905649 4.849903 2.937260 17 S 4.901048 2.860957 5.562945 4.108021 2.403858 18 H 4.932552 1.802538 5.560739 3.711718 1.083089 19 H 4.046384 5.059609 5.926879 5.591571 3.982110 11 12 13 14 15 11 C 0.000000 12 H 2.645498 0.000000 13 H 4.580273 2.495509 0.000000 14 H 1.083716 3.720393 5.569197 0.000000 15 O 4.221752 5.320672 5.735541 4.320669 0.000000 16 O 2.220028 4.095946 5.618182 2.189383 2.604990 17 S 3.191236 4.900902 5.869583 3.063406 1.421525 18 H 2.705725 4.936666 6.014974 2.099755 3.632594 19 H 1.082636 2.445847 4.768008 1.805895 4.901242 16 17 18 19 16 O 0.000000 17 S 1.436683 0.000000 18 H 2.794664 2.569130 0.000000 19 H 2.666287 3.902581 3.729980 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6305635 0.8000492 0.6820688 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9075837615 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\IRC.chk" B after Tr= -0.000424 0.000194 0.000306 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) = -0.627441658867E-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=1.41D-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=2.03D-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 0.000008434 -0.000140867 -0.000188127 2 6 -0.000033757 -0.000057100 -0.000050132 3 6 -0.000400416 0.000183082 0.000373104 4 6 -0.000631878 0.000320798 0.000415765 5 6 -0.000442546 0.000090313 0.000093267 6 6 -0.000109202 -0.000149347 -0.000178562 7 1 -0.000152926 0.000040005 0.000229640 8 1 0.000014670 -0.000016777 -0.000032518 9 1 0.000005862 -0.000007824 -0.000016985 10 6 -0.001490826 0.000302492 0.002084530 11 6 -0.002029258 0.001285818 0.001704719 12 1 -0.000049095 0.000001007 -0.000002154 13 1 0.000007067 -0.000031091 -0.000037669 14 1 -0.000110499 0.000064988 -0.000081993 15 8 0.000411321 -0.000771685 -0.000267272 16 8 0.003218107 -0.000469664 -0.001406732 17 16 0.002188563 -0.000766971 -0.003004068 18 1 -0.000070813 -0.000003568 0.000018675 19 1 -0.000332809 0.000126391 0.000346512 ------------------------------------------------------------------- Cartesian Forces: Max 0.003218107 RMS 0.000886941 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 = 0.000001227 at pt 14 Maximum DWI gradient std dev = 0.022656003 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 0.79714 # 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 -2.555734 -1.166531 -0.214163 2 6 0 -1.472094 -1.395449 0.558423 3 6 0 -0.535588 -0.324326 0.913434 4 6 0 -0.815079 1.021812 0.383102 5 6 0 -1.989808 1.184449 -0.478495 6 6 0 -2.821995 0.157401 -0.751535 7 1 0 0.828564 -1.608387 1.952267 8 1 0 -3.258210 -1.961255 -0.464929 9 1 0 -1.255401 -2.387571 0.954000 10 6 0 0.591865 -0.605955 1.621212 11 6 0 0.025195 2.064288 0.590860 12 1 0 -2.165000 2.181950 -0.882943 13 1 0 -3.702123 0.279880 -1.379444 14 1 0 0.844412 2.057590 1.299807 15 8 0 1.783275 -1.386367 -1.143924 16 8 0 1.790286 1.126188 -0.457868 17 16 0 2.044552 -0.275383 -0.298545 18 1 0 1.200360 0.148969 2.103160 19 1 0 -0.081708 3.013161 0.080983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350395 0.000000 3 C 2.462066 1.466418 0.000000 4 C 2.859274 2.511087 1.473585 0.000000 5 C 2.432540 2.828268 2.515675 1.465875 0.000000 6 C 1.453431 2.439173 2.869118 2.462178 1.349783 7 H 4.042539 2.698364 2.142171 3.475886 4.653144 8 H 1.089928 2.134853 3.462960 3.948004 3.391826 9 H 2.132231 1.089836 2.185579 3.484781 3.918000 10 C 3.686492 2.452091 1.360667 2.482344 3.778803 11 C 4.212772 3.769975 2.474673 1.354984 2.444969 12 H 3.436898 3.918602 3.487602 2.184280 1.090541 13 H 2.182704 3.396334 3.955919 3.462954 2.135878 14 H 4.924232 4.223663 2.779786 2.160346 3.457967 15 O 4.442947 3.673621 3.276855 3.857794 4.613897 16 O 4.919740 4.246719 3.064988 2.739717 3.780599 17 S 4.686565 3.788897 2.851037 3.213229 4.294129 18 H 4.605297 3.451586 2.157075 2.789703 4.232532 19 H 4.865978 4.647253 3.469553 2.143497 2.701490 6 7 8 9 10 6 C 0.000000 7 H 4.873923 0.000000 8 H 2.182002 4.761205 0.000000 9 H 3.440923 2.438559 2.491255 0.000000 10 C 4.226947 1.081893 4.583874 2.651739 0.000000 11 C 3.680317 3.998421 5.300985 4.646595 2.917694 12 H 2.132536 5.600579 4.305345 5.008218 4.652258 13 H 1.088070 5.932366 2.460911 4.306589 5.312906 14 H 4.610994 3.723620 6.008071 4.928311 2.694727 15 O 4.872956 3.247639 5.119384 3.825865 3.110382 16 O 4.722067 3.769821 5.917742 4.859637 2.959578 17 S 4.906707 2.884732 5.566788 4.113379 2.430029 18 H 4.932412 1.802581 5.561202 3.712864 1.082797 19 H 4.044455 5.068431 5.927310 5.595321 3.990489 11 12 13 14 15 11 C 0.000000 12 H 2.642517 0.000000 13 H 4.578112 2.495422 0.000000 14 H 1.083405 3.719734 5.568628 0.000000 15 O 4.243506 5.328215 5.737720 4.325983 0.000000 16 O 2.257301 4.115776 5.633124 2.202636 2.604545 17 S 3.216038 4.909209 5.873749 3.072105 1.420288 18 H 2.708599 4.937152 6.014981 2.101169 3.638763 19 H 1.082480 2.441346 4.765614 1.804534 4.932992 16 17 18 19 16 O 0.000000 17 S 1.433330 0.000000 18 H 2.803896 2.580876 0.000000 19 H 2.712082 3.934405 3.733161 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6215002 0.7962171 0.6795955 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.5016746614 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\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) = -0.675524477828E-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=4.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=9.67D-08 Max=9.73D-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=2.95D-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 0.000026026 -0.000170510 -0.000232687 2 6 -0.000054563 -0.000038038 -0.000054307 3 6 -0.000451385 0.000226109 0.000434567 4 6 -0.000711295 0.000375503 0.000483168 5 6 -0.000546168 0.000091616 0.000148467 6 6 -0.000133006 -0.000166583 -0.000201333 7 1 -0.000166962 0.000053442 0.000247595 8 1 0.000020896 -0.000021706 -0.000041128 9 1 0.000008112 -0.000005434 -0.000018040 10 6 -0.001621678 0.000413984 0.002182956 11 6 -0.002162998 0.001291480 0.001794939 12 1 -0.000060185 0.000002045 0.000005908 13 1 0.000007534 -0.000034839 -0.000043058 14 1 -0.000110128 0.000068473 -0.000058849 15 8 0.000459704 -0.000884078 -0.000313644 16 8 0.003498415 -0.000481882 -0.001437942 17 16 0.002421322 -0.000855840 -0.003292615 18 1 -0.000078404 0.000013576 0.000033362 19 1 -0.000345238 0.000122682 0.000362640 ------------------------------------------------------------------- Cartesian Forces: Max 0.003498415 RMS 0.000959046 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 = 0.000000841 at pt 33 Maximum DWI gradient std dev = 0.015912610 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 1.06288 # 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 -2.555333 -1.167854 -0.215564 2 6 0 -1.472749 -1.395704 0.557906 3 6 0 -0.537881 -0.323123 0.916653 4 6 0 -0.819113 1.024924 0.386289 5 6 0 -1.993722 1.184893 -0.477583 6 6 0 -2.822809 0.156617 -0.752847 7 1 0 0.816997 -1.604262 1.969547 8 1 0 -3.256486 -1.963089 -0.468226 9 1 0 -1.254741 -2.387880 0.952729 10 6 0 0.580997 -0.603141 1.634610 11 6 0 0.010878 2.071613 0.602049 12 1 0 -2.169773 2.182231 -0.882119 13 1 0 -3.701779 0.277270 -1.382814 14 1 0 0.840993 2.060782 1.297735 15 8 0 1.785470 -1.390615 -1.145477 16 8 0 1.806870 1.123508 -0.464391 17 16 0 2.050283 -0.277217 -0.306328 18 1 0 1.196777 0.152573 2.105303 19 1 0 -0.106413 3.025583 0.104412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349873 0.000000 3 C 2.462843 1.467347 0.000000 4 C 2.860937 2.513192 1.475673 0.000000 5 C 2.432998 2.828981 2.517435 1.466823 0.000000 6 C 1.454111 2.439351 2.870240 2.463004 1.349263 7 H 4.042001 2.697993 2.141401 3.477957 4.654887 8 H 1.089886 2.134616 3.463839 3.949582 3.391821 9 H 2.131880 1.089875 2.185957 3.486812 3.918749 10 C 3.684916 2.450576 1.358588 2.483790 3.779895 11 C 4.212846 3.771656 2.476868 1.353142 2.443419 12 H 3.437444 3.919328 3.489333 2.184605 1.090562 13 H 2.182933 3.396146 3.957053 3.463881 2.135575 14 H 4.924347 4.224695 2.780202 2.158631 3.457534 15 O 4.444877 3.676620 3.284795 3.868461 4.621863 16 O 4.933666 4.259979 3.081863 2.762093 3.801110 17 S 4.691820 3.796008 2.862933 3.226256 4.303611 18 H 4.605245 3.452242 2.155973 2.789233 4.232762 19 H 4.866673 4.649765 3.472713 2.142436 2.699776 6 7 8 9 10 6 C 0.000000 7 H 4.874455 0.000000 8 H 2.182254 4.760752 0.000000 9 H 3.441264 2.437227 2.491294 0.000000 10 C 4.226474 1.081721 4.582319 2.649563 0.000000 11 C 3.678687 4.003990 5.300940 4.648854 2.923274 12 H 2.132201 5.602706 4.305337 5.008978 4.653918 13 H 1.088119 5.932775 2.460481 4.306482 5.312451 14 H 4.610226 3.726185 6.008285 4.929678 2.697698 15 O 4.876917 3.269091 5.119347 3.826211 3.130456 16 O 4.738356 3.787430 5.929980 4.869449 2.981591 17 S 4.912700 2.908891 5.570473 4.118654 2.456068 18 H 4.932152 1.802535 5.561531 3.713795 1.082517 19 H 4.042854 5.076109 5.927707 5.598561 3.997710 11 12 13 14 15 11 C 0.000000 12 H 2.640119 0.000000 13 H 4.576370 2.495318 0.000000 14 H 1.083138 3.719035 5.568037 0.000000 15 O 4.264979 5.336528 5.740041 4.332835 0.000000 16 O 2.293858 4.136312 5.648436 2.217315 2.604832 17 S 3.240575 4.918261 5.878137 3.082473 1.419138 18 H 2.710875 4.937394 6.014845 2.102382 3.646308 19 H 1.082339 2.437609 4.763583 1.803452 4.964297 16 17 18 19 16 O 0.000000 17 S 1.430477 0.000000 18 H 2.813939 2.594062 0.000000 19 H 2.757187 3.965922 3.735781 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6125708 0.7922871 0.6770463 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0921857222 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\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) = -0.725529259859E-02 A.U. after 14 cycles NFock= 13 Conv=0.88D-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 0.000044152 -0.000188710 -0.000272770 2 6 -0.000066744 -0.000013992 -0.000050456 3 6 -0.000495491 0.000264113 0.000469426 4 6 -0.000771762 0.000397607 0.000525556 5 6 -0.000623245 0.000093103 0.000204299 6 6 -0.000153781 -0.000179784 -0.000210882 7 1 -0.000170046 0.000064357 0.000249708 8 1 0.000027081 -0.000025579 -0.000048511 9 1 0.000009944 -0.000002604 -0.000017776 10 6 -0.001639831 0.000509537 0.002147087 11 6 -0.002151752 0.001224242 0.001777065 12 1 -0.000069420 0.000003353 0.000014954 13 1 0.000007146 -0.000036728 -0.000045485 14 1 -0.000110623 0.000069264 -0.000034999 15 8 0.000483752 -0.000937860 -0.000345826 16 8 0.003582682 -0.000465729 -0.001381215 17 16 0.002518152 -0.000913964 -0.003380754 18 1 -0.000084595 0.000027945 0.000045341 19 1 -0.000335620 0.000111428 0.000355241 ------------------------------------------------------------------- Cartesian Forces: Max 0.003582682 RMS 0.000975636 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= -0.0002801772 Current lowest Hessian eigenvalue = 0.0000099823 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000565 at pt 67 Maximum DWI gradient std dev = 0.012462670 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 1.32862 # 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 -2.554848 -1.169238 -0.217244 2 6 0 -1.473415 -1.395800 0.557457 3 6 0 -0.540585 -0.321629 0.919976 4 6 0 -0.823638 1.027991 0.389698 5 6 0 -1.998029 1.185391 -0.476293 6 6 0 -2.823775 0.155690 -0.754195 7 1 0 0.805310 -1.599477 1.986946 8 1 0 -3.254317 -1.965208 -0.472079 9 1 0 -1.253959 -2.388008 0.951488 10 6 0 0.570296 -0.599754 1.647693 11 6 0 -0.003015 2.078533 0.613030 12 1 0 -2.175220 2.182623 -0.880632 13 1 0 -3.701497 0.274528 -1.386318 14 1 0 0.836577 2.064247 1.296825 15 8 0 1.787758 -1.395048 -1.147171 16 8 0 1.823676 1.121023 -0.470599 17 16 0 2.056193 -0.279232 -0.314220 18 1 0 1.192357 0.156736 2.108165 19 1 0 -0.130371 3.037190 0.127299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349440 0.000000 3 C 2.463528 1.468141 0.000000 4 C 2.862391 2.514978 1.477425 0.000000 5 C 2.433400 2.829559 2.518892 1.467620 0.000000 6 C 1.454673 2.439472 2.871174 2.463726 1.348840 7 H 4.041562 2.697687 2.140737 3.479692 4.656366 8 H 1.089846 2.134427 3.464608 3.950962 3.391836 9 H 2.131583 1.089908 2.186280 3.488529 3.919360 10 C 3.683589 2.449297 1.356827 2.484985 3.780786 11 C 4.212983 3.773082 2.478703 1.351643 2.442213 12 H 3.437903 3.919916 3.490773 2.184877 1.090577 13 H 2.183117 3.395969 3.957999 3.464681 2.135327 14 H 4.924388 4.225477 2.780466 2.157086 3.457069 15 O 4.446795 3.679811 3.293403 3.879752 4.630435 16 O 4.947824 4.273419 3.099141 2.785146 3.822251 17 S 4.697150 3.803246 2.875464 3.240025 4.313711 18 H 4.605137 3.452739 2.154928 2.788629 4.232743 19 H 4.867323 4.651903 3.475381 2.141577 2.698448 6 7 8 9 10 6 C 0.000000 7 H 4.874907 0.000000 8 H 2.182468 4.760371 0.000000 9 H 3.441523 2.436092 2.491332 0.000000 10 C 4.226047 1.081560 4.580999 2.647727 0.000000 11 C 3.677406 4.008589 5.300968 4.650742 2.927871 12 H 2.131916 5.604538 4.305330 5.009596 4.655309 13 H 1.088163 5.933137 2.460126 4.306377 5.312043 14 H 4.609495 3.728286 6.008406 4.930738 2.700170 15 O 4.881132 3.290849 5.118920 3.826536 3.150551 16 O 4.755112 3.804959 5.942292 4.879290 3.003197 17 S 4.919026 2.933108 5.573953 4.123841 2.481880 18 H 4.931777 1.802438 5.561764 3.714578 1.082253 19 H 4.041595 5.082565 5.928092 5.601295 4.003734 11 12 13 14 15 11 C 0.000000 12 H 2.638245 0.000000 13 H 4.574997 2.495209 0.000000 14 H 1.082910 3.718367 5.567447 0.000000 15 O 4.286133 5.345649 5.742525 4.341035 0.000000 16 O 2.329780 4.157678 5.664154 2.233343 2.605697 17 S 3.264841 4.928124 5.882775 3.094322 1.418066 18 H 2.712498 4.937378 6.014574 2.103200 3.655099 19 H 1.082210 2.434669 4.761961 1.802608 4.994820 16 17 18 19 16 O 0.000000 17 S 1.428018 0.000000 18 H 2.824613 2.608492 0.000000 19 H 2.801335 3.996831 3.737707 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6038253 0.7882679 0.6744247 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6809279456 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\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) = -0.775096389168E-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=6.80D-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=8.35D-08 Max=7.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.45D-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 0.000063102 -0.000198839 -0.000305940 2 6 -0.000072942 0.000009494 -0.000042576 3 6 -0.000528901 0.000293866 0.000486791 4 6 -0.000812844 0.000400503 0.000548498 5 6 -0.000678942 0.000094817 0.000254480 6 6 -0.000170859 -0.000187015 -0.000209838 7 1 -0.000164702 0.000072099 0.000240127 8 1 0.000032877 -0.000028314 -0.000054535 9 1 0.000011305 0.000000179 -0.000016651 10 6 -0.001586250 0.000582732 0.002027654 11 6 -0.002056731 0.001120131 0.001690110 12 1 -0.000076908 0.000004758 0.000023946 13 1 0.000006022 -0.000037204 -0.000045429 14 1 -0.000110016 0.000067624 -0.000013277 15 8 0.000489595 -0.000943415 -0.000368224 16 8 0.003537918 -0.000442985 -0.001276460 17 16 0.002519046 -0.000945344 -0.003324392 18 1 -0.000088351 0.000039570 0.000053783 19 1 -0.000312419 0.000097343 0.000331934 ------------------------------------------------------------------- Cartesian Forces: Max 0.003537918 RMS 0.000955786 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 = 0.000000369 at pt 33 Maximum DWI gradient std dev = 0.010562053 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 1.59437 # 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 -2.554252 -1.170694 -0.219211 2 6 0 -1.474091 -1.395748 0.557075 3 6 0 -0.543688 -0.319851 0.923435 4 6 0 -0.828655 1.031045 0.393337 5 6 0 -2.002764 1.185955 -0.474619 6 6 0 -2.824900 0.154641 -0.755562 7 1 0 0.793704 -1.594076 2.004198 8 1 0 -3.251666 -1.967616 -0.476525 9 1 0 -1.253060 -2.387962 0.950293 10 6 0 0.559780 -0.595815 1.660401 11 6 0 -0.016528 2.085072 0.623757 12 1 0 -2.181404 2.183153 -0.878431 13 1 0 -3.701319 0.271660 -1.389895 14 1 0 0.831262 2.067903 1.296985 15 8 0 1.790134 -1.399602 -1.149027 16 8 0 1.840722 1.118647 -0.476496 17 16 0 2.062272 -0.281428 -0.322167 18 1 0 1.187193 0.161482 2.111623 19 1 0 -0.153392 3.047945 0.149356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349080 0.000000 3 C 2.464131 1.468817 0.000000 4 C 2.863661 2.516490 1.478895 0.000000 5 C 2.433755 2.830032 2.520101 1.468290 0.000000 6 C 1.455141 2.439550 2.871951 2.464355 1.348497 7 H 4.041239 2.697479 2.140167 3.481118 4.657611 8 H 1.089808 2.134276 3.465279 3.952165 3.391868 9 H 2.131333 1.089937 2.186552 3.489975 3.919861 10 C 3.682475 2.448235 1.355329 2.485936 3.781488 11 C 4.213151 3.774260 2.480193 1.350413 2.441306 12 H 3.438295 3.920395 3.491972 2.185103 1.090587 13 H 2.183266 3.395805 3.958790 3.465369 2.135124 14 H 4.924333 4.225991 2.780539 2.155685 3.456604 15 O 4.448668 3.683201 3.302679 3.891656 4.639613 16 O 4.962164 4.287008 3.116808 2.808889 3.844076 17 S 4.702519 3.810596 2.888603 3.254534 4.324462 18 H 4.604986 3.453118 2.153932 2.787883 4.232496 19 H 4.867944 4.653696 3.477582 2.140886 2.697505 6 7 8 9 10 6 C 0.000000 7 H 4.875303 0.000000 8 H 2.182651 4.760099 0.000000 9 H 3.441722 2.435203 2.491370 0.000000 10 C 4.225650 1.081407 4.579892 2.646211 0.000000 11 C 3.676416 4.012259 5.301039 4.652275 2.931538 12 H 2.131676 5.606093 4.305330 5.010104 4.656439 13 H 1.088202 5.933471 2.459835 4.306279 5.311666 14 H 4.608800 3.729833 6.008415 4.931462 2.702067 15 O 4.885594 3.312630 5.118071 3.826882 3.170604 16 O 4.772338 3.822166 5.954614 4.889122 3.024321 17 S 4.925691 2.957073 5.577185 4.128930 2.507369 18 H 4.931297 1.802320 5.561928 3.715264 1.082011 19 H 4.040673 5.087808 5.928481 5.603557 4.008598 11 12 13 14 15 11 C 0.000000 12 H 2.636831 0.000000 13 H 4.573942 2.495103 0.000000 14 H 1.082718 3.717778 5.566876 0.000000 15 O 4.306941 5.355602 5.745189 4.350402 0.000000 16 O 2.365145 4.179979 5.680309 2.250629 2.606997 17 S 3.288846 4.938864 5.887694 3.107474 1.417063 18 H 2.713464 4.937108 6.014178 2.103512 3.665018 19 H 1.082087 2.432499 4.760761 1.801964 5.024317 16 17 18 19 16 O 0.000000 17 S 1.425872 0.000000 18 H 2.835776 2.623980 0.000000 19 H 2.844358 4.026938 3.738894 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5953016 0.7841685 0.6717326 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2692560543 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\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) = -0.822752615431E-02 A.U. after 14 cycles NFock= 13 Conv=0.70D-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 0.000081878 -0.000202953 -0.000330801 2 6 -0.000074796 0.000029771 -0.000033483 3 6 -0.000550348 0.000314390 0.000491402 4 6 -0.000835623 0.000392129 0.000556037 5 6 -0.000716833 0.000096377 0.000296154 6 6 -0.000184192 -0.000188231 -0.000200422 7 1 -0.000153570 0.000076507 0.000222770 8 1 0.000038019 -0.000029907 -0.000059075 9 1 0.000012261 0.000002652 -0.000015103 10 6 -0.001489384 0.000631345 0.001861001 11 6 -0.001917294 0.001002952 0.001561527 12 1 -0.000082692 0.000006036 0.000032160 13 1 0.000004374 -0.000036630 -0.000043468 14 1 -0.000107833 0.000064387 0.000004627 15 8 0.000481783 -0.000912248 -0.000384407 16 8 0.003410767 -0.000422235 -0.001150096 17 16 0.002455414 -0.000956066 -0.003167008 18 1 -0.000089558 0.000048387 0.000058833 19 1 -0.000282373 0.000083337 0.000299353 ------------------------------------------------------------------- Cartesian Forces: Max 0.003410767 RMS 0.000912986 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 = 0.000000230 at pt 33 Maximum DWI gradient std dev = 0.009178632 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 1.86012 # 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 -2.553519 -1.172225 -0.221467 2 6 0 -1.474773 -1.395561 0.556757 3 6 0 -0.547176 -0.317803 0.927049 4 6 0 -0.834162 1.034116 0.397205 5 6 0 -2.007957 1.186594 -0.472559 6 6 0 -2.826196 0.153486 -0.756925 7 1 0 0.782354 -1.588124 2.021065 8 1 0 -3.248506 -1.970307 -0.481584 9 1 0 -1.252042 -2.387749 0.949148 10 6 0 0.549472 -0.591364 1.672685 11 6 0 -0.029707 2.091270 0.634176 12 1 0 -2.188381 2.183836 -0.875481 13 1 0 -3.701288 0.268674 -1.393484 14 1 0 0.825145 2.071705 1.298087 15 8 0 1.792592 -1.404209 -1.151070 16 8 0 1.858016 1.116304 -0.482092 17 16 0 2.068513 -0.283809 -0.330107 18 1 0 1.181376 0.166805 2.115573 19 1 0 -0.175380 3.057869 0.170360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348779 0.000000 3 C 2.464658 1.469393 0.000000 4 C 2.864766 2.517771 1.480129 0.000000 5 C 2.434072 2.830423 2.521110 1.468854 0.000000 6 C 1.455533 2.439600 2.872598 2.464899 1.348218 7 H 4.041036 2.697388 2.139681 3.482268 4.658653 8 H 1.089773 2.134155 3.465863 3.953213 3.391912 9 H 2.131122 1.089962 2.186779 3.491193 3.920278 10 C 3.681544 2.447365 1.354047 2.486660 3.782016 11 C 4.213330 3.775209 2.481367 1.349399 2.440650 12 H 3.438634 3.920794 3.492974 2.185290 1.090592 13 H 2.183389 3.395657 3.959451 3.465961 2.134959 14 H 4.924175 4.226243 2.780410 2.154409 3.456165 15 O 4.450467 3.686790 3.312608 3.904154 4.649388 16 O 4.976639 4.300716 3.134851 2.833327 3.866624 17 S 4.707894 3.818036 2.902314 3.269775 4.335895 18 H 4.604801 3.453407 2.152980 2.787007 4.232049 19 H 4.868549 4.655187 3.479364 2.140334 2.696916 6 7 8 9 10 6 C 0.000000 7 H 4.875661 0.000000 8 H 2.182809 4.759953 0.000000 9 H 3.441877 2.434579 2.491410 0.000000 10 C 4.225274 1.081264 4.578974 2.644987 0.000000 11 C 3.675666 4.015077 5.301132 4.653485 2.934362 12 H 2.131475 5.607399 4.305337 5.010528 4.657330 13 H 1.088238 5.933792 2.459595 4.306195 5.311310 14 H 4.608138 3.730801 6.008306 4.931855 2.703379 15 O 4.890293 3.334194 5.116771 3.827279 3.190558 16 O 4.790031 3.838851 5.966887 4.898908 3.044912 17 S 4.932705 2.980513 5.580136 4.133902 2.532441 18 H 4.930726 1.802200 5.562044 3.715887 1.081791 19 H 4.040065 5.091917 5.928887 5.605396 4.012393 11 12 13 14 15 11 C 0.000000 12 H 2.635812 0.000000 13 H 4.573158 2.495007 0.000000 14 H 1.082559 3.717299 5.566334 0.000000 15 O 4.327384 5.366391 5.748045 4.360769 0.000000 16 O 2.400024 4.203297 5.696927 2.269065 2.608601 17 S 3.312608 4.950540 5.892929 3.121767 1.416125 18 H 2.713821 4.936606 6.013673 2.103290 3.675952 19 H 1.081970 2.431027 4.759963 1.801482 5.052646 16 17 18 19 16 O 0.000000 17 S 1.423982 0.000000 18 H 2.847324 2.640344 0.000000 19 H 2.886186 4.056148 3.739371 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5870285 0.7799979 0.6689706 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8581757107 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\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) = -0.867640974479E-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=3.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.92D-08 Max=5.82D-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 0.000099043 -0.000202272 -0.000346650 2 6 -0.000073231 0.000045907 -0.000025254 3 6 -0.000559658 0.000326021 0.000485542 4 6 -0.000841819 0.000377228 0.000551151 5 6 -0.000739616 0.000097229 0.000328376 6 6 -0.000194122 -0.000184289 -0.000184565 7 1 -0.000139020 0.000077800 0.000200965 8 1 0.000042301 -0.000030411 -0.000062021 9 1 0.000012937 0.000004704 -0.000013493 10 6 -0.001369133 0.000656155 0.001672557 11 6 -0.001758884 0.000887479 0.001410870 12 1 -0.000086819 0.000006986 0.000039162 13 1 0.000002394 -0.000035305 -0.000040148 14 1 -0.000104114 0.000060413 0.000018024 15 8 0.000463949 -0.000855160 -0.000396595 16 8 0.003233861 -0.000406162 -0.001018652 17 16 0.002350778 -0.000951672 -0.002943013 18 1 -0.000088502 0.000054476 0.000061045 19 1 -0.000250346 0.000070873 0.000262699 ------------------------------------------------------------------- Cartesian Forces: Max 0.003233861 RMS 0.000856775 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000132 at pt 33 Maximum DWI gradient std dev = 0.008106574 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 2.12587 # 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 -2.552637 -1.173831 -0.224002 2 6 0 -1.475452 -1.395250 0.556490 3 6 0 -0.551025 -0.315497 0.930820 4 6 0 -0.840145 1.037227 0.401292 5 6 0 -2.013629 1.187313 -0.470111 6 6 0 -2.827677 0.152241 -0.758258 7 1 0 0.771396 -1.581699 2.037349 8 1 0 -3.244826 -1.973272 -0.487255 9 1 0 -1.250897 -2.387381 0.948044 10 6 0 0.539391 -0.586453 1.684504 11 6 0 -0.042598 2.097181 0.644232 12 1 0 -2.196189 2.184681 -0.871763 13 1 0 -3.701445 0.265580 -1.397019 14 1 0 0.818323 2.075647 1.299977 15 8 0 1.795119 -1.408806 -1.153330 16 8 0 1.875564 1.113932 -0.487402 17 16 0 2.074912 -0.286381 -0.337973 18 1 0 1.174989 0.172673 2.119925 19 1 0 -0.196328 3.067022 0.190147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348526 0.000000 3 C 2.465117 1.469882 0.000000 4 C 2.865728 2.518857 1.481165 0.000000 5 C 2.434358 2.830755 2.521954 1.469331 0.000000 6 C 1.455864 2.439631 2.873135 2.465368 1.347990 7 H 4.040948 2.697412 2.139269 3.483177 4.659522 8 H 1.089740 2.134057 3.466370 3.954125 3.391966 9 H 2.130945 1.089984 2.186966 3.492219 3.920633 10 C 3.680768 2.446663 1.352947 2.487185 3.782396 11 C 4.213508 3.775956 2.482266 1.348557 2.440202 12 H 3.438931 3.921131 3.493817 2.185446 1.090594 13 H 2.183490 3.395526 3.960003 3.466467 2.134824 14 H 4.923921 4.226263 2.780101 2.153246 3.455764 15 O 4.452173 3.690569 3.323161 3.917211 4.659741 16 O 4.991212 4.314511 3.153245 2.858450 3.889923 17 S 4.713254 3.825537 2.916544 3.285728 4.348034 18 H 4.604592 3.453628 2.152070 2.786023 4.231438 19 H 4.869143 4.656419 3.480782 2.139896 2.696633 6 7 8 9 10 6 C 0.000000 7 H 4.875991 0.000000 8 H 2.182947 4.759937 0.000000 9 H 3.442002 2.434210 2.491450 0.000000 10 C 4.224914 1.081129 4.578221 2.644021 0.000000 11 C 3.675111 4.017153 5.301237 4.654416 2.936455 12 H 2.131308 5.608485 4.305352 5.010890 4.658012 13 H 1.088270 5.934107 2.459396 4.306125 5.310973 14 H 4.607509 3.731233 6.008088 4.931952 2.704152 15 O 4.895221 3.355344 5.115010 3.827740 3.210361 16 O 4.808190 3.854864 5.979065 4.908610 3.064937 17 S 4.940081 3.003191 5.582786 4.138724 2.557006 18 H 4.930080 1.802089 5.562125 3.716464 1.081595 19 H 4.039731 5.095022 5.929315 5.606875 4.015254 11 12 13 14 15 11 C 0.000000 12 H 2.635119 0.000000 13 H 4.572595 2.494922 0.000000 14 H 1.082428 3.716938 5.565827 0.000000 15 O 4.347457 5.378008 5.751101 4.371986 0.000000 16 O 2.434485 4.227695 5.714029 2.288532 2.610390 17 S 3.336157 4.963202 5.898519 3.137049 1.415248 18 H 2.713655 4.935911 6.013081 2.102579 3.687795 19 H 1.081859 2.430149 4.759519 1.801129 5.079747 16 17 18 19 16 O 0.000000 17 S 1.422303 0.000000 18 H 2.859183 2.657415 0.000000 19 H 2.926836 4.084453 3.739227 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5790285 0.7757656 0.6661388 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4484598133 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\IRC.chk" B after Tr= -0.000504 0.000232 0.000386 Rot= 1.000000 -0.000030 0.000058 -0.000073 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.909327361740E-02 A.U. after 14 cycles NFock= 13 Conv=0.51D-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=4.99D-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 0.000113237 -0.000197673 -0.000353331 2 6 -0.000068753 0.000057902 -0.000019407 3 6 -0.000557310 0.000329726 0.000470490 4 6 -0.000833529 0.000358715 0.000536111 5 6 -0.000749585 0.000096876 0.000351156 6 6 -0.000201267 -0.000176335 -0.000163912 7 1 -0.000122984 0.000076488 0.000177329 8 1 0.000045573 -0.000029924 -0.000063311 9 1 0.000013466 0.000006317 -0.000012109 10 6 -0.001239247 0.000660085 0.001479552 11 6 -0.001597530 0.000781883 0.001252153 12 1 -0.000089372 0.000007476 0.000044730 13 1 0.000000232 -0.000033471 -0.000035930 14 1 -0.000099207 0.000056365 0.000026937 15 8 0.000439116 -0.000781789 -0.000405918 16 8 0.003030062 -0.000394624 -0.000891692 17 16 0.002222217 -0.000936504 -0.002679687 18 1 -0.000085652 0.000058044 0.000061075 19 1 -0.000219468 0.000060442 0.000225763 ------------------------------------------------------------------- Cartesian Forces: Max 0.003030062 RMS 0.000793855 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 = 0.000000065 at pt 33 Maximum DWI gradient std dev = 0.007252936 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 2.39162 # 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 -2.551601 -1.175508 -0.226799 2 6 0 -1.476112 -1.394825 0.556256 3 6 0 -0.555203 -0.312949 0.934730 4 6 0 -0.846585 1.040393 0.405579 5 6 0 -2.019794 1.188115 -0.467276 6 6 0 -2.829358 0.150921 -0.759528 7 1 0 0.760931 -1.574887 2.052894 8 1 0 -3.240633 -1.976489 -0.493504 9 1 0 -1.249603 -2.386872 0.946952 10 6 0 0.529560 -0.581139 1.695823 11 6 0 -0.055248 2.102864 0.653873 12 1 0 -2.204853 2.185686 -0.867273 13 1 0 -3.701832 0.262391 -1.400433 14 1 0 0.810890 2.079747 1.302482 15 8 0 1.797703 -1.413332 -1.155834 16 8 0 1.893364 1.111477 -0.492438 17 16 0 2.081463 -0.289154 -0.345696 18 1 0 1.168115 0.179034 2.124608 19 1 0 -0.216300 3.075492 0.208624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348314 0.000000 3 C 2.465515 1.470297 0.000000 4 C 2.866565 2.519781 1.482038 0.000000 5 C 2.434617 2.831041 2.522666 1.469734 0.000000 6 C 1.456146 2.439650 2.873581 2.465770 1.347804 7 H 4.040961 2.697538 2.138922 3.483883 4.660244 8 H 1.089710 2.133978 3.466807 3.954920 3.392028 9 H 2.130796 1.090002 2.187121 3.493086 3.920940 10 C 3.680122 2.446103 1.351998 2.487543 3.782653 11 C 4.213678 3.776535 2.482939 1.347854 2.439915 12 H 3.439195 3.921423 3.494530 2.185576 1.090593 13 H 2.183575 3.395412 3.960464 3.466901 2.134713 14 H 4.923588 4.226095 2.779648 2.152188 3.455405 15 O 4.453775 3.694518 3.334287 3.930781 4.670645 16 O 5.005854 4.328358 3.171952 2.884235 3.913989 17 S 4.718585 3.833063 2.931223 3.302359 4.360897 18 H 4.604366 3.453795 2.151205 2.784963 4.230706 19 H 4.869725 4.657436 3.481898 2.139551 2.696595 6 7 8 9 10 6 C 0.000000 7 H 4.876300 0.000000 8 H 2.183068 4.760036 0.000000 9 H 3.442105 2.434065 2.491491 0.000000 10 C 4.224569 1.081003 4.577609 2.643274 0.000000 11 C 3.674707 4.018615 5.301346 4.655116 2.937947 12 H 2.131170 5.609382 4.305374 5.011207 4.658519 13 H 1.088300 5.934417 2.459229 4.306069 5.310652 14 H 4.606914 3.731215 6.007782 4.931806 2.704474 15 O 4.900371 3.375934 5.112794 3.828259 3.229966 16 O 4.826811 3.870100 5.991115 4.918183 3.084380 17 S 4.947836 3.024921 5.585128 4.143352 2.580980 18 H 4.929383 1.801994 5.562180 3.717003 1.081422 19 H 4.039617 5.097288 5.929762 5.608053 4.017340 11 12 13 14 15 11 C 0.000000 12 H 2.634682 0.000000 13 H 4.572209 2.494849 0.000000 14 H 1.082323 3.716688 5.565356 0.000000 15 O 4.367162 5.390423 5.754369 4.383916 0.000000 16 O 2.468596 4.253212 5.731633 2.308903 2.612260 17 S 3.359528 4.976885 5.904505 3.153179 1.414432 18 H 2.713079 4.935071 6.012424 2.101478 3.700447 19 H 1.081753 2.429743 4.759363 1.800876 5.105633 16 17 18 19 16 O 0.000000 17 S 1.420803 0.000000 18 H 2.871300 2.675034 0.000000 19 H 2.966399 4.111913 3.738592 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5713203 0.7714815 0.6632372 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0407296571 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\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) = -0.947661804452E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-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=1.89D-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 0.000123435 -0.000189854 -0.000351229 2 6 -0.000061637 0.000066182 -0.000016905 3 6 -0.000544368 0.000326803 0.000447291 4 6 -0.000813124 0.000338392 0.000512837 5 6 -0.000748773 0.000095014 0.000364960 6 6 -0.000206399 -0.000165527 -0.000139839 7 1 -0.000106886 0.000073234 0.000153761 8 1 0.000047745 -0.000028587 -0.000062976 9 1 0.000013997 0.000007519 -0.000011148 10 6 -0.001108987 0.000647291 0.001293070 11 6 -0.001442819 0.000689632 0.001095281 12 1 -0.000090463 0.000007437 0.000048797 13 1 -0.000002021 -0.000031319 -0.000031168 14 1 -0.000093538 0.000052629 0.000031904 15 8 0.000409886 -0.000700092 -0.000412580 16 8 0.002815304 -0.000386418 -0.000774023 17 16 0.002081649 -0.000913765 -0.002398595 18 1 -0.000081534 0.000059455 0.000059529 19 1 -0.000191467 0.000051974 0.000191031 ------------------------------------------------------------------- Cartesian Forces: Max 0.002815304 RMS 0.000728879 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 25 Maximum DWI gradient std dev = 0.006580787 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 2.65737 # 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 -2.550416 -1.177246 -0.229823 2 6 0 -1.476733 -1.394299 0.556026 3 6 0 -0.559664 -0.310176 0.938745 4 6 0 -0.853451 1.043626 0.410035 5 6 0 -2.026458 1.188997 -0.464065 6 6 0 -2.831259 0.149541 -0.760698 7 1 0 0.751025 -1.567775 2.067586 8 1 0 -3.235955 -1.979931 -0.500269 9 1 0 -1.248130 -2.386235 0.945827 10 6 0 0.519994 -0.575485 1.706619 11 6 0 -0.067707 2.108382 0.663056 12 1 0 -2.214383 2.186841 -0.862031 13 1 0 -3.702498 0.259119 -1.403652 14 1 0 0.802929 2.084039 1.305427 15 8 0 1.800331 -1.417733 -1.158608 16 8 0 1.911412 1.108897 -0.497212 17 16 0 2.088163 -0.292135 -0.353209 18 1 0 1.160828 0.185829 2.129559 19 1 0 -0.235409 3.083378 0.225754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348134 0.000000 3 C 2.465858 1.470650 0.000000 4 C 2.867295 2.520569 1.482776 0.000000 5 C 2.434853 2.831290 2.523268 1.470078 0.000000 6 C 1.456388 2.439660 2.873950 2.466116 1.347651 7 H 4.041054 2.697742 2.138631 3.484427 4.660843 8 H 1.089682 2.133914 3.467186 3.955613 3.392094 9 H 2.130670 1.090019 2.187248 3.493821 3.921208 10 C 3.679584 2.445657 1.351178 2.487770 3.782814 11 C 4.213838 3.776980 2.483435 1.347264 2.439749 12 H 3.439431 3.921680 3.495136 2.185687 1.090589 13 H 2.183647 3.395314 3.960849 3.467273 2.134621 14 H 4.923200 4.225789 2.779097 2.151228 3.455088 15 O 4.455275 3.698603 3.345916 3.944806 4.682066 16 O 5.020543 4.342214 3.190918 2.910640 3.938824 17 S 4.723882 3.840567 2.946262 3.319623 4.374488 18 H 4.604128 3.453917 2.150385 2.783864 4.229897 19 H 4.870290 4.658278 3.482773 2.139282 2.696736 6 7 8 9 10 6 C 0.000000 7 H 4.876589 0.000000 8 H 2.183175 4.760227 0.000000 9 H 3.442192 2.434100 2.491531 0.000000 10 C 4.224240 1.080885 4.577114 2.642703 0.000000 11 C 3.674418 4.019596 5.301455 4.655635 2.938972 12 H 2.131055 5.610119 4.305400 5.011488 4.658886 13 H 1.088327 5.934720 2.459087 4.306027 5.310347 14 H 4.606351 3.730861 6.007410 4.931481 2.704455 15 O 4.905742 3.395863 5.110152 3.828806 3.249334 16 O 4.845896 3.884489 6.003020 4.927576 3.103233 17 S 4.955990 3.045561 5.587175 4.147722 2.604291 18 H 4.928657 1.801917 5.562213 3.717501 1.081271 19 H 4.039669 5.098884 5.930218 5.608990 4.018815 11 12 13 14 15 11 C 0.000000 12 H 2.634438 0.000000 13 H 4.571954 2.494785 0.000000 14 H 1.082238 3.716532 5.564918 0.000000 15 O 4.386515 5.403595 5.757865 4.396440 0.000000 16 O 2.502420 4.279864 5.749760 2.330052 2.614124 17 S 3.382758 4.991605 5.910928 3.170032 1.413678 18 H 2.712220 4.934137 6.011730 2.100116 3.713814 19 H 1.081654 2.429690 4.759423 1.800699 5.130370 16 17 18 19 16 O 0.000000 17 S 1.419460 0.000000 18 H 2.883635 2.693053 0.000000 19 H 3.005012 4.138632 3.737612 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5639206 0.7671555 0.6602660 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6355282676 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\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) = -0.982678842831E-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 0.000129076 -0.000179451 -0.000341262 2 6 -0.000052092 0.000071287 -0.000018145 3 6 -0.000522422 0.000318621 0.000417179 4 6 -0.000783131 0.000317340 0.000483059 5 6 -0.000739008 0.000091602 0.000370526 6 6 -0.000210314 -0.000152951 -0.000113484 7 1 -0.000091661 0.000068729 0.000131516 8 1 0.000048791 -0.000026579 -0.000061150 9 1 0.000014623 0.000008367 -0.000010728 10 6 -0.000984307 0.000622401 0.001119651 11 6 -0.001299844 0.000611166 0.000946962 12 1 -0.000090237 0.000006879 0.000051395 13 1 -0.000004328 -0.000029003 -0.000026113 14 1 -0.000087517 0.000049348 0.000033750 15 8 0.000378434 -0.000616403 -0.000416329 16 8 0.002600465 -0.000380078 -0.000667412 17 16 0.001937129 -0.000885591 -0.002116242 18 1 -0.000076604 0.000059163 0.000056920 19 1 -0.000167054 0.000045152 0.000159906 ------------------------------------------------------------------- Cartesian Forces: Max 0.002600465 RMS 0.000664972 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 72 Maximum DWI gradient std dev = 0.006079670 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 2.92312 # 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 -2.549099 -1.179033 -0.233034 2 6 0 -1.477286 -1.393679 0.555760 3 6 0 -0.564357 -0.307197 0.942813 4 6 0 -0.860706 1.046932 0.414619 5 6 0 -2.033617 1.189953 -0.460495 6 6 0 -2.833405 0.148117 -0.761725 7 1 0 0.741713 -1.560435 2.081356 8 1 0 -3.230842 -1.983564 -0.507461 9 1 0 -1.246431 -2.385487 0.944602 10 6 0 0.510707 -0.569545 1.716875 11 6 0 -0.080024 2.113794 0.671750 12 1 0 -2.224767 2.188127 -0.856076 13 1 0 -3.703497 0.255783 -1.406596 14 1 0 0.794514 2.088566 1.308648 15 8 0 1.802988 -1.421965 -1.161671 16 8 0 1.929703 1.106158 -0.501727 17 16 0 2.095004 -0.295330 -0.360454 18 1 0 1.153196 0.192998 2.134725 19 1 0 -0.253797 3.090784 0.241556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347981 0.000000 3 C 2.466154 1.470950 0.000000 4 C 2.867933 2.521244 1.483400 0.000000 5 C 2.435068 2.831508 2.523779 1.470374 0.000000 6 C 1.456596 2.439664 2.874255 2.466413 1.347525 7 H 4.041202 2.698000 2.138388 3.484842 4.661341 8 H 1.089657 2.133861 3.467513 3.956220 3.392162 9 H 2.130563 1.090034 2.187354 3.494447 3.921445 10 C 3.679134 2.445301 1.350466 2.487899 3.782903 11 C 4.213985 3.777322 2.483797 1.346765 2.439669 12 H 3.439642 3.921906 3.495655 2.185784 1.090584 13 H 2.183708 3.395230 3.961170 3.467593 2.134545 14 H 4.922777 4.225393 2.778497 2.150360 3.454808 15 O 4.456685 3.702778 3.357958 3.959218 4.693965 16 O 5.035271 4.356034 3.210078 2.937615 3.964420 17 S 4.729150 3.847996 2.961562 3.337459 4.388803 18 H 4.603882 3.453998 2.149612 2.782763 4.229050 19 H 4.870830 4.658977 3.483459 2.139071 2.696997 6 7 8 9 10 6 C 0.000000 7 H 4.876857 0.000000 8 H 2.183270 4.760483 0.000000 9 H 3.442264 2.434263 2.491568 0.000000 10 C 4.223929 1.080775 4.576713 2.642268 0.000000 11 C 3.674214 4.020224 5.301559 4.656015 2.939652 12 H 2.130959 5.610724 4.305430 5.011739 4.659146 13 H 1.088352 5.935011 2.458967 4.305997 5.310061 14 H 4.605821 3.730291 6.006995 4.931038 2.704209 15 O 4.911340 3.415070 5.107135 3.829324 3.268430 16 O 4.865454 3.897993 6.014785 4.936727 3.121493 17 S 4.964563 3.065016 5.588952 4.151761 2.626878 18 H 4.927923 1.801859 5.562225 3.717954 1.081139 19 H 4.039832 5.099975 5.930669 5.609736 4.019831 11 12 13 14 15 11 C 0.000000 12 H 2.634331 0.000000 13 H 4.571792 2.494728 0.000000 14 H 1.082171 3.716450 5.564508 0.000000 15 O 4.405537 5.417468 5.761615 4.409459 0.000000 16 O 2.536017 4.307649 5.768438 2.351858 2.615910 17 S 3.405888 5.007357 5.917834 3.187497 1.412986 18 H 2.711196 4.933159 6.011020 2.098626 3.727809 19 H 1.081561 2.429878 4.759629 1.800579 5.154059 16 17 18 19 16 O 0.000000 17 S 1.418256 0.000000 18 H 2.896153 2.711344 0.000000 19 H 3.042842 4.164739 3.736426 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5568458 0.7627977 0.6572258 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2333677331 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\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) = -0.101452659972E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-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 0.000130059 -0.000167110 -0.000324756 2 6 -0.000040421 0.000073771 -0.000022987 3 6 -0.000493426 0.000306494 0.000381711 4 6 -0.000746039 0.000296262 0.000448469 5 6 -0.000721964 0.000086803 0.000368778 6 6 -0.000213684 -0.000139513 -0.000085829 7 1 -0.000077838 0.000063595 0.000111307 8 1 0.000048756 -0.000024099 -0.000058082 9 1 0.000015404 0.000008927 -0.000010884 10 6 -0.000868661 0.000589828 0.000962580 11 6 -0.001170715 0.000545133 0.000811330 12 1 -0.000088858 0.000005865 0.000052635 13 1 -0.000006669 -0.000026643 -0.000020957 14 1 -0.000081464 0.000046503 0.000033359 15 8 0.000346546 -0.000535290 -0.000416688 16 8 0.002392673 -0.000374362 -0.000571850 17 16 0.001793855 -0.000853404 -0.001844741 18 1 -0.000071291 0.000057636 0.000053635 19 1 -0.000146262 0.000039606 0.000132970 ------------------------------------------------------------------- Cartesian Forces: Max 0.002392673 RMS 0.000604128 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 69 Maximum DWI gradient std dev = 0.005748119 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 3.18887 # 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 -2.547674 -1.180853 -0.236379 2 6 0 -1.477738 -1.392978 0.555415 3 6 0 -0.569221 -0.304032 0.946874 4 6 0 -0.868308 1.050311 0.419279 5 6 0 -2.041260 1.190972 -0.456593 6 6 0 -2.835826 0.146661 -0.762563 7 1 0 0.733010 -1.552930 2.094169 8 1 0 -3.225358 -1.987350 -0.514969 9 1 0 -1.244452 -2.384646 0.943197 10 6 0 0.501707 -0.563368 1.726581 11 6 0 -0.092243 2.119150 0.679938 12 1 0 -2.235978 2.189519 -0.849467 13 1 0 -3.704890 0.252397 -1.409177 14 1 0 0.785707 2.093361 1.312010 15 8 0 1.805664 -1.425995 -1.165032 16 8 0 1.948231 1.103236 -0.505980 17 16 0 2.101977 -0.298743 -0.367380 18 1 0 1.145274 0.200487 2.140060 19 1 0 -0.271612 3.097807 0.256088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347850 0.000000 3 C 2.466410 1.471206 0.000000 4 C 2.868494 2.521825 1.483932 0.000000 5 C 2.435263 2.831699 2.524213 1.470630 0.000000 6 C 1.456776 2.439663 2.874508 2.466670 1.347420 7 H 4.041384 2.698288 2.138186 3.485160 4.661755 8 H 1.089635 2.133817 3.467795 3.956752 3.392231 9 H 2.130471 1.090047 2.187442 3.494983 3.921653 10 C 3.678754 2.445013 1.349847 2.487959 3.782940 11 C 4.214119 3.777585 2.484064 1.346342 2.439647 12 H 3.439831 3.922104 3.496100 2.185871 1.090578 13 H 2.183760 3.395156 3.961440 3.467869 2.134481 14 H 4.922339 4.224947 2.777885 2.149578 3.454562 15 O 4.458032 3.706988 3.370316 3.973948 4.706297 16 O 5.050041 4.369772 3.229358 2.965096 3.990761 17 S 4.734400 3.855291 2.977011 3.355797 4.403819 18 H 4.603633 3.454045 2.148890 2.781691 4.228199 19 H 4.871336 4.659558 3.484001 2.138905 2.697328 6 7 8 9 10 6 C 0.000000 7 H 4.877101 0.000000 8 H 2.183355 4.760777 0.000000 9 H 3.442326 2.434511 2.491602 0.000000 10 C 4.223637 1.080674 4.576384 2.641934 0.000000 11 C 3.674067 4.020605 5.301655 4.656294 2.940092 12 H 2.130877 5.611221 4.305460 5.011961 4.659327 13 H 1.088376 5.935284 2.458866 4.305974 5.309794 14 H 4.605322 3.729610 6.006554 4.930529 2.703836 15 O 4.917180 3.433525 5.103811 3.829733 3.287226 16 O 4.885496 3.910595 6.026427 4.945569 3.139160 17 S 4.973576 3.083226 5.590499 4.155382 2.648691 18 H 4.927198 1.801816 5.562215 3.718358 1.081026 19 H 4.040062 5.100702 5.931101 5.610332 4.020519 11 12 13 14 15 11 C 0.000000 12 H 2.634317 0.000000 13 H 4.571694 2.494678 0.000000 14 H 1.082117 3.716424 5.564123 0.000000 15 O 4.424254 5.431979 5.765658 4.422885 0.000000 16 O 2.569439 4.336542 5.787699 2.374215 2.617572 17 S 3.428948 5.024113 5.925268 3.205476 1.412355 18 H 2.710106 4.932178 6.010314 2.097123 3.742351 19 H 1.081476 2.430220 4.759922 1.800502 5.176818 16 17 18 19 16 O 0.000000 17 S 1.417177 0.000000 18 H 2.908818 2.729793 0.000000 19 H 3.080059 4.190368 3.735155 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5501122 0.7584176 0.6541178 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8347623300 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\IRC.chk" B after Tr= -0.000505 0.000247 0.000337 Rot= 1.000000 -0.000024 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) = -0.104341707313E-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 0.000126754 -0.000153478 -0.000303335 2 6 -0.000027152 0.000074145 -0.000030834 3 6 -0.000459441 0.000291628 0.000342666 4 6 -0.000704200 0.000275600 0.000410707 5 6 -0.000699171 0.000080949 0.000360882 6 6 -0.000216934 -0.000125975 -0.000057797 7 1 -0.000065626 0.000058322 0.000093432 8 1 0.000047737 -0.000021345 -0.000054071 9 1 0.000016341 0.000009270 -0.000011567 10 6 -0.000763752 0.000553266 0.000822913 11 6 -0.001055626 0.000489450 0.000690416 12 1 -0.000086512 0.000004501 0.000052699 13 1 -0.000009038 -0.000024329 -0.000015833 14 1 -0.000075586 0.000043980 0.000031522 15 8 0.000315570 -0.000459813 -0.000413254 16 8 0.002196246 -0.000368340 -0.000486474 17 16 0.001655075 -0.000818125 -0.001592270 18 1 -0.000065921 0.000055286 0.000049959 19 1 -0.000128766 0.000035009 0.000110240 ------------------------------------------------------------------- Cartesian Forces: Max 0.002196246 RMS 0.000547495 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005577626 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 3.45462 # 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 -2.546175 -1.182691 -0.239805 2 6 0 -1.478056 -1.392207 0.554938 3 6 0 -0.574199 -0.300703 0.950860 4 6 0 -0.876211 1.053761 0.423961 5 6 0 -2.049368 1.192044 -0.452390 6 6 0 -2.838555 0.145188 -0.763163 7 1 0 0.724913 -1.545303 2.106019 8 1 0 -3.219584 -1.991247 -0.522674 9 1 0 -1.242130 -2.383732 0.941520 10 6 0 0.493002 -0.556992 1.735733 11 6 0 -0.104404 2.124492 0.687614 12 1 0 -2.247975 2.190987 -0.842276 13 1 0 -3.706742 0.248980 -1.411304 14 1 0 0.776556 2.098448 1.315399 15 8 0 1.808350 -1.429801 -1.168691 16 8 0 1.966988 1.100116 -0.509961 17 16 0 2.109070 -0.302372 -0.373953 18 1 0 1.137113 0.208255 2.145520 19 1 0 -0.288995 3.104530 0.269434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347736 0.000000 3 C 2.466632 1.471425 0.000000 4 C 2.868986 2.522326 1.484387 0.000000 5 C 2.435441 2.831865 2.524584 1.470854 0.000000 6 C 1.456932 2.439658 2.874717 2.466893 1.347331 7 H 4.041584 2.698585 2.138017 3.485406 4.662099 8 H 1.089614 2.133780 3.468040 3.957220 3.392298 9 H 2.130390 1.090059 2.187517 3.495443 3.921835 10 C 3.678430 2.444776 1.349307 2.487974 3.782942 11 C 4.214239 3.777789 2.484265 1.345981 2.439662 12 H 3.440000 3.922278 3.496481 2.185950 1.090571 13 H 2.183805 3.395091 3.961666 3.468109 2.134426 14 H 4.921897 4.224482 2.777292 2.148877 3.454344 15 O 4.459348 3.711169 3.382883 3.988921 4.719020 16 O 5.064862 4.383378 3.248679 2.993015 4.017820 17 S 4.739649 3.862390 2.992501 3.374562 4.419507 18 H 4.603381 3.454061 2.148218 2.780669 4.227368 19 H 4.871801 4.660045 3.484435 2.138774 2.697693 6 7 8 9 10 6 C 0.000000 7 H 4.877322 0.000000 8 H 2.183432 4.761087 0.000000 9 H 3.442376 2.434806 2.491633 0.000000 10 C 4.223364 1.080580 4.576110 2.641673 0.000000 11 C 3.673959 4.020826 5.301740 4.656498 2.940375 12 H 2.130807 5.611629 4.305491 5.012156 4.659450 13 H 1.088397 5.935536 2.458781 4.305957 5.309546 14 H 4.604853 3.728897 6.006101 4.929992 2.703414 15 O 4.923289 3.451217 5.100263 3.829935 3.305694 16 O 4.906041 3.922288 6.037981 4.954032 3.156229 17 S 4.983050 3.100166 5.591867 4.158494 2.669697 18 H 4.926494 1.801787 5.562183 3.718711 1.080929 19 H 4.040324 5.101176 5.931503 5.610810 4.020981 11 12 13 14 15 11 C 0.000000 12 H 2.634365 0.000000 13 H 4.571634 2.494632 0.000000 14 H 1.082074 3.716438 5.563758 0.000000 15 O 4.442690 5.447057 5.770044 4.436647 0.000000 16 O 2.602729 4.366503 5.807586 2.397026 2.619078 17 S 3.451964 5.041826 5.933276 3.223885 1.411785 18 H 2.709025 4.931224 6.009625 2.095693 3.757363 19 H 1.081398 2.430651 4.760257 1.800456 5.198770 16 17 18 19 16 O 0.000000 17 S 1.416212 0.000000 18 H 2.921590 2.748306 0.000000 19 H 3.116824 4.215642 3.733883 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5437362 0.7540246 0.6509438 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4402426581 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\IRC.chk" B after Tr= -0.000506 0.000252 0.000322 Rot= 1.000000 -0.000022 0.000049 -0.000084 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.106959213186E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-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 0.000119800 -0.000139168 -0.000278695 2 6 -0.000012912 0.000072911 -0.000040792 3 6 -0.000422544 0.000275011 0.000301888 4 6 -0.000659666 0.000255628 0.000371403 5 6 -0.000672057 0.000074444 0.000348160 6 6 -0.000220226 -0.000112944 -0.000030252 7 1 -0.000055049 0.000053240 0.000077933 8 1 0.000045894 -0.000018500 -0.000049469 9 1 0.000017382 0.000009485 -0.000012670 10 6 -0.000670018 0.000515447 0.000700282 11 6 -0.000953646 0.000442005 0.000584621 12 1 -0.000083392 0.000002923 0.000051793 13 1 -0.000011379 -0.000022134 -0.000010881 14 1 -0.000070010 0.000041661 0.000028863 15 8 0.000286457 -0.000391607 -0.000405843 16 8 0.002013417 -0.000361489 -0.000410169 17 16 0.001522738 -0.000780460 -0.001363658 18 1 -0.000060714 0.000052445 0.000046091 19 1 -0.000114076 0.000031102 0.000091395 ------------------------------------------------------------------- Cartesian Forces: Max 0.002013417 RMS 0.000495611 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005558053 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 3.72038 # 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 -2.544637 -1.184528 -0.243255 2 6 0 -1.478206 -1.391375 0.554282 3 6 0 -0.579232 -0.297229 0.954704 4 6 0 -0.884371 1.057274 0.428611 5 6 0 -2.057919 1.193154 -0.447924 6 6 0 -2.841624 0.143710 -0.763477 7 1 0 0.717413 -1.537584 2.116920 8 1 0 -3.213602 -1.995217 -0.530457 9 1 0 -1.239404 -2.382764 0.939479 10 6 0 0.484594 -0.550447 1.744329 11 6 0 -0.116536 2.129848 0.694783 12 1 0 -2.260704 2.192503 -0.834585 13 1 0 -3.709120 0.245548 -1.412888 14 1 0 0.767105 2.103837 1.318730 15 8 0 1.811041 -1.433371 -1.172636 16 8 0 1.985966 1.096790 -0.513651 17 16 0 2.116269 -0.306211 -0.380147 18 1 0 1.128752 0.216271 2.151063 19 1 0 -0.306064 3.111023 0.281696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347637 0.000000 3 C 2.466824 1.471614 0.000000 4 C 2.869419 2.522760 1.484777 0.000000 5 C 2.435602 2.832009 2.524900 1.471051 0.000000 6 C 1.457069 2.439649 2.874890 2.467086 1.347256 7 H 4.041787 2.698881 2.137876 3.485598 4.662384 8 H 1.089594 2.133749 3.468252 3.957630 3.392363 9 H 2.130320 1.090071 2.187582 3.495840 3.921994 10 C 3.678150 2.444577 1.348834 2.487960 3.782920 11 C 4.214342 3.777948 2.484421 1.345671 2.439701 12 H 3.440150 3.922428 3.496808 2.186024 1.090563 13 H 2.183845 3.395033 3.961855 3.468317 2.134380 14 H 4.921461 4.224016 2.776735 2.148250 3.454152 15 O 4.460673 3.715260 3.395555 4.004067 4.732092 16 O 5.079753 4.396810 3.267965 3.021299 4.045567 17 S 4.744915 3.869236 3.007928 3.393673 4.435824 18 H 4.603128 3.454051 2.147596 2.779711 4.226572 19 H 4.872222 4.660451 3.484787 2.138669 2.698066 6 7 8 9 10 6 C 0.000000 7 H 4.877518 0.000000 8 H 2.183501 4.761398 0.000000 9 H 3.442418 2.435123 2.491659 0.000000 10 C 4.223112 1.080495 4.575879 2.641465 0.000000 11 C 3.673876 4.020945 5.301810 4.656648 2.940558 12 H 2.130746 5.611962 4.305521 5.012327 4.659531 13 H 1.088418 5.935764 2.458709 4.305943 5.309318 14 H 4.604412 3.728207 6.005645 4.929452 2.702993 15 O 4.929695 3.468150 5.096578 3.829829 3.323809 16 O 4.927109 3.933073 6.049488 4.962045 3.172693 17 S 4.993002 3.115834 5.593108 4.161012 2.689872 18 H 4.925820 1.801770 5.562128 3.719016 1.080847 19 H 4.040594 5.101480 5.931868 5.611194 4.021293 11 12 13 14 15 11 C 0.000000 12 H 2.634454 0.000000 13 H 4.571599 2.494590 0.000000 14 H 1.082039 3.716484 5.563413 0.000000 15 O 4.460867 5.462632 5.774830 4.450680 0.000000 16 O 2.635913 4.397476 5.828142 2.420204 2.620415 17 S 3.474949 5.060432 5.941897 3.242647 1.411274 18 H 2.708001 4.930315 6.008961 2.094391 3.772772 19 H 1.081326 2.431127 4.760604 1.800432 5.220032 16 17 18 19 16 O 0.000000 17 S 1.415349 0.000000 18 H 2.934422 2.766803 0.000000 19 H 3.153271 4.240663 3.732669 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5377339 0.7496272 0.6477063 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0503528986 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\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) = -0.109330098255E-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=2.00D-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 0.000110072 -0.000124720 -0.000252483 2 6 0.000001515 0.000070541 -0.000051802 3 6 -0.000384556 0.000257493 0.000261090 4 6 -0.000614166 0.000236513 0.000332023 5 6 -0.000641910 0.000067697 0.000332042 6 6 -0.000223434 -0.000100870 -0.000004025 7 1 -0.000045999 0.000048532 0.000064664 8 1 0.000043411 -0.000015709 -0.000044593 9 1 0.000018446 0.000009649 -0.000014055 10 6 -0.000587129 0.000478155 0.000593524 11 6 -0.000863315 0.000400933 0.000493207 12 1 -0.000079699 0.000001256 0.000050167 13 1 -0.000013630 -0.000020109 -0.000006207 14 1 -0.000064775 0.000039445 0.000025806 15 8 0.000259745 -0.000331366 -0.000394627 16 8 0.001844918 -0.000353581 -0.000341877 17 16 0.001398000 -0.000740903 -0.001160952 18 1 -0.000055806 0.000049340 0.000042164 19 1 -0.000101688 0.000027702 0.000075936 ------------------------------------------------------------------- Cartesian Forces: Max 0.001844918 RMS 0.000448585 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005669135 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 3.98613 # 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 -2.543096 -1.186352 -0.246681 2 6 0 -1.478160 -1.390493 0.553401 3 6 0 -0.584268 -0.293631 0.958344 4 6 0 -0.892742 1.060843 0.433174 5 6 0 -2.066886 1.194290 -0.443231 6 6 0 -2.845065 0.142237 -0.763464 7 1 0 0.710493 -1.529792 2.126897 8 1 0 -3.207496 -1.999224 -0.538209 9 1 0 -1.236219 -2.381756 0.936989 10 6 0 0.476483 -0.543755 1.752371 11 6 0 -0.128660 2.135235 0.701453 12 1 0 -2.274107 2.194038 -0.826471 13 1 0 -3.712084 0.242116 -1.413847 14 1 0 0.757393 2.109524 1.321934 15 8 0 1.813734 -1.436702 -1.176849 16 8 0 2.005155 1.093258 -0.517026 17 16 0 2.123557 -0.310250 -0.385952 18 1 0 1.120228 0.224510 2.156646 19 1 0 -0.322918 3.117341 0.292974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347551 0.000000 3 C 2.466991 1.471777 0.000000 4 C 2.869801 2.523137 1.485113 0.000000 5 C 2.435748 2.832133 2.525169 1.471227 0.000000 6 C 1.457189 2.439636 2.875032 2.467254 1.347192 7 H 4.041987 2.699165 2.137759 3.485750 4.662619 8 H 1.089576 2.133722 3.468435 3.957990 3.392425 9 H 2.130257 1.090082 2.187638 3.496183 3.922133 10 C 3.677906 2.444406 1.348418 2.487929 3.782882 11 C 4.214428 3.778072 2.484544 1.345404 2.439754 12 H 3.440284 3.922556 3.497088 2.186094 1.090555 13 H 2.183880 3.394981 3.962013 3.468500 2.134340 14 H 4.921035 4.223561 2.776222 2.147690 3.453986 15 O 4.462047 3.719203 3.408236 4.019319 4.745475 16 O 5.094733 4.410025 3.287140 3.049876 4.073963 17 S 4.750222 3.875781 3.023198 3.413053 4.452723 18 H 4.602875 3.454019 2.147022 2.778823 4.225818 19 H 4.872597 4.660791 3.485076 2.138584 2.698434 6 7 8 9 10 6 C 0.000000 7 H 4.877690 0.000000 8 H 2.183565 4.761700 0.000000 9 H 3.442451 2.435448 2.491681 0.000000 10 C 4.222877 1.080416 4.575680 2.641295 0.000000 11 C 3.673810 4.021006 5.301862 4.656755 2.940682 12 H 2.130692 5.612231 4.305550 5.012475 4.659580 13 H 1.088437 5.935967 2.458649 4.305931 5.309107 14 H 4.603999 3.727572 6.005189 4.928922 2.702606 15 O 4.936431 3.484328 5.092843 3.829315 3.341545 16 O 4.948718 3.942952 6.060992 4.969546 3.188544 17 S 5.003446 3.130246 5.594278 4.162860 2.709207 18 H 4.925176 1.801761 5.562053 3.719278 1.080777 19 H 4.040858 5.101672 5.932192 5.611501 4.021505 11 12 13 14 15 11 C 0.000000 12 H 2.634570 0.000000 13 H 4.571578 2.494552 0.000000 14 H 1.082011 3.716555 5.563087 0.000000 15 O 4.478800 5.478640 5.780075 4.464919 0.000000 16 O 2.669002 4.429397 5.849406 2.443662 2.621585 17 S 3.497903 5.079860 5.951167 3.261685 1.410816 18 H 2.707060 4.929457 6.008325 2.093245 3.788505 19 H 1.081261 2.431622 4.760946 1.800424 5.240704 16 17 18 19 16 O 0.000000 17 S 1.414579 0.000000 18 H 2.947260 2.785219 0.000000 19 H 3.189504 4.265509 3.731544 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5321197 0.7452335 0.6444085 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6656399270 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\IRC.chk" B after Tr= -0.000512 0.000262 0.000291 Rot= 1.000000 -0.000019 0.000041 -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) = -0.111478583550E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.01D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.89D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.73D-08 Max=6.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=8.36D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098526 -0.000110586 -0.000226104 2 6 0.000015346 0.000067458 -0.000062861 3 6 -0.000346984 0.000239714 0.000221731 4 6 -0.000569050 0.000218380 0.000293814 5 6 -0.000609916 0.000061051 0.000313915 6 6 -0.000226252 -0.000090037 0.000020157 7 1 -0.000038317 0.000044273 0.000053395 8 1 0.000040489 -0.000013072 -0.000039720 9 1 0.000019420 0.000009838 -0.000015559 10 6 -0.000514295 0.000442372 0.000501089 11 6 -0.000782995 0.000364774 0.000414737 12 1 -0.000075630 -0.000000392 0.000048066 13 1 -0.000015699 -0.000018286 -0.000001904 14 1 -0.000059871 0.000037263 0.000022594 15 8 0.000235682 -0.000278963 -0.000380013 16 8 0.001690447 -0.000344596 -0.000280741 17 16 0.001281493 -0.000699988 -0.000984169 18 1 -0.000051257 0.000046115 0.000038264 19 1 -0.000091137 0.000024680 0.000063309 ------------------------------------------------------------------- Cartesian Forces: Max 0.001690447 RMS 0.000406254 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.005888917 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 4.25188 # 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 -2.541588 -1.188149 -0.250038 2 6 0 -1.477897 -1.389568 0.552259 3 6 0 -0.589264 -0.289928 0.961729 4 6 0 -0.901286 1.064458 0.437608 5 6 0 -2.076243 1.195442 -0.438344 6 6 0 -2.848902 0.140778 -0.763088 7 1 0 0.704135 -1.521941 2.135979 8 1 0 -3.201343 -2.003236 -0.545838 9 1 0 -1.232534 -2.380722 0.933982 10 6 0 0.468669 -0.536936 1.759859 11 6 0 -0.140783 2.140660 0.707635 12 1 0 -2.288128 2.195569 -0.818004 13 1 0 -3.715685 0.238697 -1.414114 14 1 0 0.747465 2.115493 1.324952 15 8 0 1.816430 -1.439798 -1.181303 16 8 0 2.024541 1.089523 -0.520059 17 16 0 2.130921 -0.314476 -0.391366 18 1 0 1.111572 0.232951 2.162227 19 1 0 -0.339625 3.123524 0.303361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347475 0.000000 3 C 2.467134 1.471918 0.000000 4 C 2.870137 2.523464 1.485403 0.000000 5 C 2.435880 2.832241 2.525398 1.471384 0.000000 6 C 1.457295 2.439621 2.875147 2.467400 1.347137 7 H 4.042179 2.699436 2.137662 3.485872 4.662811 8 H 1.089560 2.133699 3.468593 3.958304 3.392484 9 H 2.130201 1.090092 2.187689 3.496480 3.922253 10 C 3.677691 2.444258 1.348053 2.487888 3.782830 11 C 4.214496 3.778165 2.484645 1.345174 2.439818 12 H 3.440404 3.922665 3.497325 2.186161 1.090546 13 H 2.183911 3.394932 3.962144 3.468659 2.134306 14 H 4.920622 4.223121 2.775757 2.147192 3.453843 15 O 4.463508 3.722949 3.420840 4.034619 4.759136 16 O 5.109818 4.422989 3.306139 3.078672 4.102965 17 S 4.755589 3.881987 3.038236 3.432629 4.470155 18 H 4.602622 3.453972 2.146495 2.778006 4.225107 19 H 4.872927 4.661074 3.485315 2.138513 2.698790 6 7 8 9 10 6 C 0.000000 7 H 4.877837 0.000000 8 H 2.183623 4.761990 0.000000 9 H 3.442478 2.435772 2.491701 0.000000 10 C 4.222658 1.080345 4.575507 2.641157 0.000000 11 C 3.673754 4.021032 5.301896 4.656828 2.940770 12 H 2.130646 5.612444 4.305578 5.012601 4.659602 13 H 1.088456 5.936145 2.458600 4.305921 5.308911 14 H 4.603615 3.727005 6.004737 4.928408 2.702268 15 O 4.943526 3.499759 5.089138 3.828309 3.358877 16 O 4.970878 3.951931 6.072536 4.976482 3.203769 17 S 5.014387 3.143432 5.595428 4.163982 2.727699 18 H 4.924564 1.801760 5.561959 3.719503 1.080718 19 H 4.041109 5.101790 5.932473 5.611745 4.021653 11 12 13 14 15 11 C 0.000000 12 H 2.634707 0.000000 13 H 4.571566 2.494518 0.000000 14 H 1.081988 3.716651 5.562783 0.000000 15 O 4.496493 5.495023 5.785831 4.479296 0.000000 16 O 2.701990 4.462199 5.871409 2.467307 2.622598 17 S 3.520815 5.100034 5.961109 3.280922 1.410409 18 H 2.706213 4.928652 6.007718 2.092265 3.804485 19 H 1.081201 2.432123 4.761274 1.800427 5.260865 16 17 18 19 16 O 0.000000 17 S 1.413893 0.000000 18 H 2.960049 2.803496 0.000000 19 H 3.225594 4.290232 3.730519 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5269063 0.7408507 0.6410543 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2866366135 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\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) = -0.113427328376E-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 0.000086087 -0.000097106 -0.000200646 2 6 0.000027882 0.000064014 -0.000073141 3 6 -0.000310981 0.000222162 0.000184921 4 6 -0.000525325 0.000201266 0.000257733 5 6 -0.000577103 0.000054747 0.000295011 6 6 -0.000228281 -0.000080553 0.000041723 7 1 -0.000031825 0.000040463 0.000043868 8 1 0.000037315 -0.000010650 -0.000035052 9 1 0.000020204 0.000010109 -0.000017044 10 6 -0.000450512 0.000408537 0.000421326 11 6 -0.000711071 0.000332435 0.000347447 12 1 -0.000071355 -0.000001951 0.000045711 13 1 -0.000017501 -0.000016675 0.000001965 14 1 -0.000055264 0.000035085 0.000019361 15 8 0.000214274 -0.000233817 -0.000362629 16 8 0.001549071 -0.000334653 -0.000226089 17 16 0.001173498 -0.000658215 -0.000831902 18 1 -0.000047082 0.000042851 0.000034457 19 1 -0.000082031 0.000021950 0.000052980 ------------------------------------------------------------------- Cartesian Forces: Max 0.001549071 RMS 0.000368286 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006209541 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 4.51763 # 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 -2.540143 -1.189910 -0.253296 2 6 0 -1.477406 -1.388607 0.550830 3 6 0 -0.594184 -0.286138 0.964818 4 6 0 -0.909967 1.068108 0.441875 5 6 0 -2.085965 1.196600 -0.433286 6 6 0 -2.853155 0.139337 -0.762325 7 1 0 0.698318 -1.514041 2.144201 8 1 0 -3.195209 -2.007228 -0.553275 9 1 0 -1.228324 -2.379668 0.930407 10 6 0 0.461149 -0.530008 1.766798 11 6 0 -0.152903 2.146124 0.713333 12 1 0 -2.302714 2.197077 -0.809234 13 1 0 -3.719961 0.235299 -1.413641 14 1 0 0.737369 2.121717 1.327724 15 8 0 1.819131 -1.442664 -1.185969 16 8 0 2.044105 1.085594 -0.522722 17 16 0 2.138347 -0.318871 -0.396396 18 1 0 1.102817 0.241572 2.167764 19 1 0 -0.356232 3.129596 0.312936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347408 0.000000 3 C 2.467258 1.472041 0.000000 4 C 2.870432 2.523748 1.485655 0.000000 5 C 2.436001 2.832335 2.525592 1.471525 0.000000 6 C 1.457389 2.439605 2.875239 2.467527 1.347090 7 H 4.042361 2.699693 2.137581 3.485970 4.662965 8 H 1.089544 2.133679 3.468730 3.958578 3.392540 9 H 2.130152 1.090102 2.187736 3.496738 3.922359 10 C 3.677500 2.444129 1.347729 2.487842 3.782768 11 C 4.214547 3.778232 2.484728 1.344974 2.439889 12 H 3.440511 3.922758 3.497526 2.186227 1.090537 13 H 2.183939 3.394888 3.962252 3.468800 2.134277 14 H 4.920222 4.222697 2.775338 2.146750 3.453724 15 O 4.465090 3.726466 3.433297 4.049917 4.773051 16 O 5.125020 4.435676 3.324905 3.107619 4.132529 17 S 4.761035 3.887832 3.052982 3.452336 4.488075 18 H 4.602372 3.453912 2.146012 2.777256 4.224436 19 H 4.873214 4.661307 3.485514 2.138453 2.699129 6 7 8 9 10 6 C 0.000000 7 H 4.877961 0.000000 8 H 2.183677 4.762264 0.000000 9 H 3.442499 2.436094 2.491718 0.000000 10 C 4.222452 1.080279 4.575355 2.641044 0.000000 11 C 3.673706 4.021041 5.301910 4.656871 2.940839 12 H 2.130605 5.612607 4.305605 5.012709 4.659600 13 H 1.088473 5.936296 2.458560 4.305910 5.308726 14 H 4.603259 3.726513 6.004291 4.927908 2.701986 15 O 4.951005 3.514448 5.085532 3.826749 3.375779 16 O 4.993592 3.960015 6.084150 4.982812 3.218357 17 S 5.025828 3.155431 5.596604 4.164345 2.745356 18 H 4.923980 1.801764 5.561850 3.719700 1.080669 19 H 4.041343 5.101859 5.932712 5.611934 4.021757 11 12 13 14 15 11 C 0.000000 12 H 2.634861 0.000000 13 H 4.571561 2.494488 0.000000 14 H 1.081969 3.716769 5.562503 0.000000 15 O 4.513941 5.511737 5.792143 4.493737 0.000000 16 O 2.734849 4.495811 5.894165 2.491036 2.623470 17 S 3.543660 5.120883 5.971738 3.300272 1.410048 18 H 2.705461 4.927895 6.007135 2.091450 3.820638 19 H 1.081146 2.432622 4.761585 1.800438 5.280575 16 17 18 19 16 O 0.000000 17 S 1.413280 0.000000 18 H 2.972728 2.821584 0.000000 19 H 3.261577 4.314858 3.729596 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5221037 0.7364850 0.6376481 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9138445235 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\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) = -0.115196961372E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=7.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.81D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.56D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=8.03D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073540 -0.000084497 -0.000176859 2 6 0.000038580 0.000060470 -0.000082057 3 6 -0.000277327 0.000205171 0.000151399 4 6 -0.000483657 0.000185180 0.000224398 5 6 -0.000544301 0.000048925 0.000276289 6 6 -0.000229174 -0.000072399 0.000060355 7 1 -0.000026356 0.000037064 0.000035826 8 1 0.000034064 -0.000008464 -0.000030733 9 1 0.000020719 0.000010493 -0.000018397 10 6 -0.000394740 0.000376750 0.000352655 11 6 -0.000646112 0.000303125 0.000289562 12 1 -0.000067015 -0.000003387 0.000043293 13 1 -0.000018955 -0.000015279 0.000005360 14 1 -0.000050903 0.000032891 0.000016141 15 8 0.000195390 -0.000195100 -0.000343209 16 8 0.001419524 -0.000323912 -0.000177387 17 16 0.001074036 -0.000616083 -0.000701893 18 1 -0.000043266 0.000039597 0.000030786 19 1 -0.000074047 0.000019454 0.000044471 ------------------------------------------------------------------- Cartesian Forces: Max 0.001419524 RMS 0.000334263 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 37 Maximum DWI gradient std dev = 0.006622434 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 4.78338 # 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 -2.538786 -1.191626 -0.256431 2 6 0 -1.476684 -1.387611 0.549098 3 6 0 -0.599004 -0.282275 0.967583 4 6 0 -0.918754 1.071784 0.445948 5 6 0 -2.096032 1.197757 -0.428072 6 6 0 -2.857832 0.137920 -0.761157 7 1 0 0.693022 -1.506103 2.151592 8 1 0 -3.189147 -2.011178 -0.560472 9 1 0 -1.223585 -2.378596 0.926239 10 6 0 0.453921 -0.522988 1.773192 11 6 0 -0.165008 2.151619 0.718545 12 1 0 -2.317823 2.198549 -0.800194 13 1 0 -3.724931 0.231927 -1.412396 14 1 0 0.727165 2.128162 1.330183 15 8 0 1.821841 -1.445309 -1.190815 16 8 0 2.063822 1.081480 -0.524989 17 16 0 2.145823 -0.323416 -0.401055 18 1 0 1.093991 0.250352 2.173213 19 1 0 -0.372759 3.135573 0.321756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347349 0.000000 3 C 2.467364 1.472148 0.000000 4 C 2.870691 2.523995 1.485873 0.000000 5 C 2.436112 2.832416 2.525755 1.471653 0.000000 6 C 1.457474 2.439587 2.875310 2.467637 1.347049 7 H 4.042531 2.699935 2.137514 3.486050 4.663083 8 H 1.089530 2.133661 3.468847 3.958816 3.392594 9 H 2.130108 1.090112 2.187778 3.496959 3.922450 10 C 3.677329 2.444017 1.347443 2.487793 3.782696 11 C 4.214580 3.778274 2.484796 1.344799 2.439967 12 H 3.440608 3.922836 3.497693 2.186290 1.090528 13 H 2.183964 3.394846 3.962338 3.468924 2.134252 14 H 4.919835 4.222287 2.774961 2.146358 3.453629 15 O 4.466822 3.729731 3.445551 4.065170 4.787202 16 O 5.140344 4.448062 3.343388 3.136650 4.162607 17 S 4.766578 3.893310 3.067400 3.472122 4.506443 18 H 4.602124 3.453845 2.145570 2.776570 4.223802 19 H 4.873461 4.661495 3.485680 2.138401 2.699452 6 7 8 9 10 6 C 0.000000 7 H 4.878061 0.000000 8 H 2.183727 4.762523 0.000000 9 H 3.442516 2.436415 2.491734 0.000000 10 C 4.222255 1.080218 4.575221 2.640954 0.000000 11 C 3.673664 4.021041 5.301903 4.656884 2.940897 12 H 2.130569 5.612724 4.305632 5.012801 4.659576 13 H 1.088490 5.936419 2.458528 4.305900 5.308548 14 H 4.602931 3.726093 6.003850 4.927420 2.701762 15 O 4.958887 3.528401 5.082081 3.824600 3.392229 16 O 5.016848 3.967212 6.095858 4.988510 3.232296 17 S 5.037765 3.166290 5.597845 4.163939 2.762194 18 H 4.923421 1.801771 5.561729 3.719875 1.080630 19 H 4.041561 5.101897 5.932909 5.612073 4.021833 11 12 13 14 15 11 C 0.000000 12 H 2.635030 0.000000 13 H 4.571562 2.494462 0.000000 14 H 1.081953 3.716909 5.562248 0.000000 15 O 4.531127 5.528752 5.799043 4.508152 0.000000 16 O 2.767537 4.530165 5.917677 2.514728 2.624221 17 S 3.566404 5.142349 5.983057 3.319640 1.409726 18 H 2.704802 4.927180 6.006575 2.090797 3.836888 19 H 1.081096 2.433118 4.761880 1.800454 5.299869 16 17 18 19 16 O 0.000000 17 S 1.412733 0.000000 18 H 2.985237 2.839439 0.000000 19 H 3.297454 4.339391 3.728773 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5177193 0.7321415 0.6341948 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.5477182854 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\IRC.chk" B after Tr= -0.000524 0.000275 0.000248 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) = -0.116805887773E-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 0.000061470 -0.000072860 -0.000155187 2 6 0.000047135 0.000057004 -0.000089277 3 6 -0.000246495 0.000188926 0.000121536 4 6 -0.000444429 0.000170074 0.000194125 5 6 -0.000512132 0.000043640 0.000258420 6 6 -0.000228693 -0.000065462 0.000075962 7 1 -0.000021757 0.000034027 0.000029047 8 1 0.000030865 -0.000006509 -0.000026833 9 1 0.000020917 0.000010999 -0.000019551 10 6 -0.000345989 0.000346947 0.000293635 11 6 -0.000586879 0.000276270 0.000239411 12 1 -0.000062715 -0.000004696 0.000040946 13 1 -0.000020019 -0.000014080 0.000008279 14 1 -0.000046749 0.000030682 0.000012952 15 8 0.000178811 -0.000161905 -0.000322483 16 8 0.001300447 -0.000312532 -0.000134163 17 16 0.000982926 -0.000574070 -0.000591507 18 1 -0.000039775 0.000036391 0.000027293 19 1 -0.000066940 0.000017154 0.000037395 ------------------------------------------------------------------- Cartesian Forces: Max 0.001300447 RMS 0.000303743 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.007141558 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 5.04913 # 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 -2.537537 -1.193292 -0.259432 2 6 0 -1.475736 -1.386584 0.547057 3 6 0 -0.603708 -0.278353 0.970008 4 6 0 -0.927621 1.075477 0.449810 5 6 0 -2.106427 1.198908 -0.422708 6 6 0 -2.862940 0.136527 -0.759576 7 1 0 0.688221 -1.498140 2.158186 8 1 0 -3.183199 -2.015071 -0.567405 9 1 0 -1.218326 -2.377505 0.921465 10 6 0 0.446979 -0.515894 1.779048 11 6 0 -0.177073 2.157132 0.723262 12 1 0 -2.333424 2.199977 -0.790894 13 1 0 -3.730606 0.228587 -1.410364 14 1 0 0.716922 2.134787 1.332252 15 8 0 1.824567 -1.447740 -1.195811 16 8 0 2.083665 1.077193 -0.526835 17 16 0 2.153344 -0.328091 -0.405360 18 1 0 1.085125 0.259263 2.178537 19 1 0 -0.389209 3.141460 0.329861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347296 0.000000 3 C 2.467454 1.472242 0.000000 4 C 2.870917 2.524210 1.486063 0.000000 5 C 2.436213 2.832487 2.525890 1.471769 0.000000 6 C 1.457549 2.439568 2.875364 2.467732 1.347013 7 H 4.042688 2.700165 2.137458 3.486116 4.663168 8 H 1.089517 2.133647 3.468948 3.959020 3.392644 9 H 2.130070 1.090122 2.187819 3.497149 3.922531 10 C 3.677173 2.443918 1.347188 2.487742 3.782612 11 C 4.214595 3.778293 2.484852 1.344647 2.440050 12 H 3.440696 3.922903 3.497831 2.186351 1.090518 13 H 2.183987 3.394807 3.962405 3.469033 2.134232 14 H 4.919459 4.221888 2.774623 2.146012 3.453557 15 O 4.468725 3.732738 3.457565 4.080348 4.801578 16 O 5.155784 4.460132 3.361550 3.165705 4.193153 17 S 4.772235 3.898426 3.081467 3.491943 4.525226 18 H 4.601879 3.453774 2.145164 2.775941 4.223199 19 H 4.873669 4.661642 3.485817 2.138355 2.699761 6 7 8 9 10 6 C 0.000000 7 H 4.878137 0.000000 8 H 2.183774 4.762767 0.000000 9 H 3.442530 2.436736 2.491750 0.000000 10 C 4.222065 1.080162 4.575102 2.640887 0.000000 11 C 3.673627 4.021039 5.301876 4.656868 2.940951 12 H 2.130539 5.612797 4.305659 5.012880 4.659529 13 H 1.088506 5.936511 2.458503 4.305891 5.308372 14 H 4.602630 3.725742 6.003413 4.926938 2.701594 15 O 4.967185 3.541626 5.078827 3.821848 3.408207 16 O 5.040627 3.973530 6.107667 4.993562 3.245576 17 S 5.050192 3.176061 5.599182 4.162778 2.778235 18 H 4.922884 1.801781 5.561599 3.720036 1.080597 19 H 4.041762 5.101913 5.933066 5.612166 4.021889 11 12 13 14 15 11 C 0.000000 12 H 2.635215 0.000000 13 H 4.571569 2.494441 0.000000 14 H 1.081941 3.717071 5.562018 0.000000 15 O 4.548022 5.546052 5.806553 4.522442 0.000000 16 O 2.799991 4.565200 5.941928 2.538247 2.624870 17 S 3.589006 5.164383 5.995064 3.338918 1.409440 18 H 2.704232 4.926497 6.006032 2.090302 3.853162 19 H 1.081049 2.433610 4.762158 1.800473 5.318763 16 17 18 19 16 O 0.000000 17 S 1.412244 0.000000 18 H 2.997520 2.857026 0.000000 19 H 3.333202 4.363818 3.728045 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5137583 0.7278240 0.6306994 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.1886565119 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\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) = -0.118270297754E-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 0.000050247 -0.000062221 -0.000135787 2 6 0.000053448 0.000053702 -0.000094721 3 6 -0.000218659 0.000173520 0.000095402 4 6 -0.000407799 0.000155894 0.000166961 5 6 -0.000481007 0.000038886 0.000241803 6 6 -0.000226743 -0.000059581 0.000088650 7 1 -0.000017901 0.000031296 0.000023330 8 1 0.000027812 -0.000004763 -0.000023377 9 1 0.000020788 0.000011618 -0.000020476 10 6 -0.000303387 0.000319004 0.000243033 11 6 -0.000532378 0.000251458 0.000195565 12 1 -0.000058520 -0.000005896 0.000038765 13 1 -0.000020683 -0.000013058 0.000010754 14 1 -0.000042777 0.000028465 0.000009798 15 8 0.000164307 -0.000133359 -0.000301112 16 8 0.001190554 -0.000300619 -0.000095957 17 16 0.000899794 -0.000532624 -0.000498055 18 1 -0.000036582 0.000033252 0.000023991 19 1 -0.000060513 0.000015025 0.000031433 ------------------------------------------------------------------- Cartesian Forces: Max 0.001190554 RMS 0.000276294 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 43 Maximum DWI gradient std dev = 0.007784241 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 5.31488 # 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 -2.536411 -1.194904 -0.262294 2 6 0 -1.474576 -1.385526 0.544708 3 6 0 -0.608286 -0.274386 0.972085 4 6 0 -0.936548 1.079177 0.453449 5 6 0 -2.117139 1.200050 -0.417190 6 6 0 -2.868477 0.135161 -0.757578 7 1 0 0.683891 -1.490164 2.164013 8 1 0 -3.177394 -2.018895 -0.574064 9 1 0 -1.212570 -2.376391 0.916090 10 6 0 0.440313 -0.508745 1.784376 11 6 0 -0.189068 2.162646 0.727465 12 1 0 -2.349496 2.201360 -0.781329 13 1 0 -3.736986 0.225280 -1.407539 14 1 0 0.706719 2.141549 1.333843 15 8 0 1.827318 -1.449963 -1.200932 16 8 0 2.103601 1.072744 -0.528235 17 16 0 2.160905 -0.332878 -0.409327 18 1 0 1.076244 0.268280 2.183700 19 1 0 -0.405567 3.147255 0.337272 --------------------------------------------------------------------- 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 2.524394 1.486228 0.000000 5 C 2.436306 2.832550 2.526001 1.471875 0.000000 6 C 1.457618 2.439550 2.875400 2.467813 1.346983 7 H 4.042832 2.700384 2.137412 3.486168 4.663221 8 H 1.089505 2.133634 3.469034 3.959194 3.392692 9 H 2.130036 1.090130 2.187857 3.497310 3.922603 10 C 3.677031 2.443833 1.346960 2.487692 3.782517 11 C 4.214592 3.778288 2.484896 1.344513 2.440140 12 H 3.440777 3.922960 3.497941 2.186411 1.090508 13 H 2.184008 3.394770 3.962453 3.469130 2.134215 14 H 4.919091 4.221497 2.774319 2.145706 3.453506 15 O 4.470819 3.735493 3.469315 4.095422 4.816177 16 O 5.171330 4.471873 3.379356 3.194722 4.224119 17 S 4.778021 3.903200 3.095180 3.511766 4.544402 18 H 4.601637 3.453701 2.144794 2.775366 4.222620 19 H 4.873840 4.661750 3.485930 2.138313 2.700055 6 7 8 9 10 6 C 0.000000 7 H 4.878186 0.000000 8 H 2.183819 4.762997 0.000000 9 H 3.442541 2.437063 2.491765 0.000000 10 C 4.221876 1.080111 4.574997 2.640842 0.000000 11 C 3.673592 4.021039 5.301825 4.656822 2.941005 12 H 2.130513 5.612827 4.305685 5.012947 4.659457 13 H 1.088521 5.936572 2.458484 4.305882 5.308195 14 H 4.602354 3.725459 6.002976 4.926456 2.701482 15 O 4.975909 3.554138 5.075803 3.818503 3.423702 16 O 5.064901 3.978979 6.119578 4.997959 3.258190 17 S 5.063104 3.184802 5.600645 4.160891 2.793510 18 H 4.922364 1.801792 5.561462 3.720187 1.080572 19 H 4.041947 5.101917 5.933183 5.612214 4.021934 11 12 13 14 15 11 C 0.000000 12 H 2.635414 0.000000 13 H 4.571580 2.494426 0.000000 14 H 1.081930 3.717254 5.561813 0.000000 15 O 4.564589 5.563632 5.814688 4.536494 0.000000 16 O 2.832137 4.600859 5.966894 2.561437 2.625434 17 S 3.611414 5.186951 6.007752 3.357988 1.409184 18 H 2.703749 4.925839 6.005499 2.089962 3.869393 19 H 1.081007 2.434101 4.762421 1.800493 5.337252 16 17 18 19 16 O 0.000000 17 S 1.411806 0.000000 18 H 3.009521 2.874311 0.000000 19 H 3.368771 4.388110 3.727405 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5102244 0.7235352 0.6271671 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8370008978 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\IRC.chk" B after Tr= -0.000531 0.000282 0.000217 Rot= 1.000000 -0.000011 0.000016 -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) = -0.119604318263E-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=1.45D-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=1.98D-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 0.000040051 -0.000052530 -0.000118637 2 6 0.000057602 0.000050597 -0.000098488 3 6 -0.000193795 0.000158964 0.000072844 4 6 -0.000373746 0.000142558 0.000142755 5 6 -0.000451162 0.000034633 0.000226625 6 6 -0.000223395 -0.000054584 0.000098706 7 1 -0.000014684 0.000028828 0.000018524 8 1 0.000024956 -0.000003198 -0.000020352 9 1 0.000020349 0.000012329 -0.000021162 10 6 -0.000266176 0.000292777 0.000199746 11 6 -0.000481837 0.000228385 0.000156849 12 1 -0.000054464 -0.000007013 0.000036794 13 1 -0.000020959 -0.000012191 0.000012828 14 1 -0.000038970 0.000026256 0.000006667 15 8 0.000151648 -0.000108663 -0.000279650 16 8 0.001088717 -0.000288267 -0.000062314 17 16 0.000824152 -0.000492134 -0.000418989 18 1 -0.000033657 0.000030204 0.000020913 19 1 -0.000054631 0.000013051 0.000026343 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088717 RMS 0.000251525 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 45 Maximum DWI gradient std dev = 0.008566404 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 5.58063 # 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 -2.535420 -1.196460 -0.265017 2 6 0 -1.473219 -1.384437 0.542055 3 6 0 -0.612737 -0.270386 0.973813 4 6 0 -0.945516 1.082876 0.456857 5 6 0 -2.128161 1.201183 -0.411507 6 6 0 -2.874443 0.133823 -0.755161 7 1 0 0.680001 -1.482188 2.169109 8 1 0 -3.171755 -2.022639 -0.580454 9 1 0 -1.206347 -2.375250 0.910122 10 6 0 0.433912 -0.501558 1.789188 11 6 0 -0.200955 2.168143 0.731125 12 1 0 -2.366026 2.202697 -0.771475 13 1 0 -3.744066 0.222009 -1.403919 14 1 0 0.696641 2.148397 1.334854 15 8 0 1.830101 -1.451982 -1.206154 16 8 0 2.123591 1.068148 -0.529167 17 16 0 2.168508 -0.337756 -0.412974 18 1 0 1.067369 0.277375 2.188673 19 1 0 -0.421803 3.152949 0.343990 --------------------------------------------------------------------- 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 1.486372 0.000000 5 C 2.436393 2.832607 2.526091 1.471972 0.000000 6 C 1.457680 2.439531 2.875422 2.467883 1.346957 7 H 4.042961 2.700595 2.137374 3.486211 4.663243 8 H 1.089493 2.133624 3.469108 3.959340 3.392736 9 H 2.130007 1.090139 2.187894 3.497444 3.922666 10 C 3.676898 2.443760 1.346756 2.487641 3.782407 11 C 4.214567 3.778257 2.484931 1.344395 2.440234 12 H 3.440852 3.923009 3.498027 2.186469 1.090498 13 H 2.184028 3.394736 3.962485 3.469216 2.134201 14 H 4.918727 4.221107 2.774046 2.145436 3.453476 15 O 4.473120 3.738011 3.480788 4.110372 4.831002 16 O 5.186965 4.483273 3.396780 3.223644 4.255460 17 S 4.783953 3.907659 3.108543 3.531565 4.563957 18 H 4.601399 3.453630 2.144454 2.774838 4.222058 19 H 4.873973 4.661821 3.486022 2.138274 2.700337 6 7 8 9 10 6 C 0.000000 7 H 4.878208 0.000000 8 H 2.183861 4.763213 0.000000 9 H 3.442551 2.437399 2.491782 0.000000 10 C 4.221686 1.080063 4.574901 2.640820 0.000000 11 C 3.673560 4.021044 5.301749 4.656744 2.941064 12 H 2.130491 5.612815 4.305712 5.013005 4.659361 13 H 1.088535 5.936597 2.458471 4.305874 5.308011 14 H 4.602099 3.725240 6.002536 4.925966 2.701427 15 O 4.985068 3.565956 5.073038 3.814586 3.438709 16 O 5.089635 3.983574 6.131581 5.001703 3.270132 17 S 5.076498 3.192574 5.602257 4.158318 2.808054 18 H 4.921854 1.801804 5.561322 3.720335 1.080552 19 H 4.042115 5.101914 5.933257 5.612218 4.021973 11 12 13 14 15 11 C 0.000000 12 H 2.635628 0.000000 13 H 4.571596 2.494415 0.000000 14 H 1.081923 3.717459 5.561630 0.000000 15 O 4.580779 5.581497 5.823461 4.550185 0.000000 16 O 2.863885 4.637087 5.992541 2.584124 2.625929 17 S 3.633572 5.210031 6.021117 3.376722 1.408954 18 H 2.703349 4.925195 6.004972 2.089778 3.885522 19 H 1.080967 2.434593 4.762670 1.800514 5.355316 16 17 18 19 16 O 0.000000 17 S 1.411412 0.000000 18 H 3.021189 2.891273 0.000000 19 H 3.404091 4.412225 3.726851 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5071212 0.7192766 0.6236026 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4930457292 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\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) = -0.120820261229E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-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 0.000030905 -0.000043717 -0.000103567 2 6 0.000059805 0.000047663 -0.000100797 3 6 -0.000171738 0.000145246 0.000053582 4 6 -0.000342167 0.000130009 0.000121221 5 6 -0.000422683 0.000030831 0.000212915 6 6 -0.000218820 -0.000050302 0.000106494 7 1 -0.000012012 0.000026583 0.000014489 8 1 0.000022320 -0.000001787 -0.000017727 9 1 0.000019634 0.000013104 -0.000021638 10 6 -0.000233714 0.000268138 0.000162830 11 6 -0.000434657 0.000206813 0.000122308 12 1 -0.000050559 -0.000008083 0.000035057 13 1 -0.000020890 -0.000011456 0.000014566 14 1 -0.000035340 0.000024068 0.000003569 15 8 0.000140640 -0.000087130 -0.000258506 16 8 0.000994035 -0.000275529 -0.000032772 17 16 0.000755406 -0.000452937 -0.000352040 18 1 -0.000030977 0.000027267 0.000018077 19 1 -0.000049189 0.000011220 0.000021940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000994035 RMS 0.000229093 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 47 Maximum DWI gradient std dev = 0.009514319 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 5.84638 # 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 -2.534576 -1.197956 -0.267604 2 6 0 -1.471686 -1.383317 0.539103 3 6 0 -0.617061 -0.266364 0.975195 4 6 0 -0.954507 1.086562 0.460027 5 6 0 -2.139489 1.202305 -0.405644 6 6 0 -2.880835 0.132515 -0.752322 7 1 0 0.676517 -1.474227 2.173507 8 1 0 -3.166300 -2.026296 -0.586586 9 1 0 -1.199692 -2.374076 0.903571 10 6 0 0.427763 -0.494353 1.793498 11 6 0 -0.212686 2.173599 0.734201 12 1 0 -2.383008 2.203989 -0.761301 13 1 0 -3.751844 0.218776 -1.399500 14 1 0 0.686784 2.155284 1.335169 15 8 0 1.832931 -1.453796 -1.211458 16 8 0 2.143598 1.063417 -0.529607 17 16 0 2.176157 -0.342709 -0.416317 18 1 0 1.058516 0.286517 2.193435 19 1 0 -0.437878 3.158529 0.349998 --------------------------------------------------------------------- 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 2.524684 1.486498 0.000000 5 C 2.436473 2.832658 2.526161 1.472061 0.000000 6 C 1.457737 2.439514 2.875429 2.467942 1.346934 7 H 4.043077 2.700799 2.137342 3.486244 4.663232 8 H 1.089482 2.133616 3.469170 3.959459 3.392778 9 H 2.129982 1.090147 2.187931 3.497551 3.922723 10 C 3.676772 2.443699 1.346572 2.487591 3.782282 11 C 4.214519 3.778200 2.484957 1.344291 2.440334 12 H 3.440921 3.923051 3.498089 2.186527 1.090488 13 H 2.184046 3.394703 3.962499 3.469292 2.134190 14 H 4.918360 4.220712 2.773801 2.145199 3.453465 15 O 4.475649 3.740310 3.491978 4.125178 4.846063 16 O 5.202670 4.494322 3.413794 3.252409 4.287131 17 S 4.790050 3.911835 3.121571 3.551317 4.583883 18 H 4.601162 3.453561 2.144142 2.774354 4.221506 19 H 4.874068 4.661855 3.486096 2.138237 2.700609 6 7 8 9 10 6 C 0.000000 7 H 4.878201 0.000000 8 H 2.183901 4.763417 0.000000 9 H 3.442560 2.437751 2.491800 0.000000 10 C 4.221490 1.080018 4.574815 2.640821 0.000000 11 C 3.673526 4.021059 5.301644 4.656631 2.941131 12 H 2.130474 5.612759 4.305739 5.013054 4.659236 13 H 1.088548 5.936584 2.458463 4.305868 5.307815 14 H 4.601861 3.725086 6.002084 4.925461 2.701432 15 O 4.994675 3.577107 5.070555 3.810126 3.453228 16 O 5.114793 3.987329 6.143663 5.004793 3.281396 17 S 5.090374 3.199444 5.604044 4.155107 2.821907 18 H 4.921350 1.801816 5.561178 3.720485 1.080537 19 H 4.042266 5.101911 5.933287 5.612176 4.022011 11 12 13 14 15 11 C 0.000000 12 H 2.635858 0.000000 13 H 4.571614 2.494410 0.000000 14 H 1.081917 3.717685 5.561466 0.000000 15 O 4.596535 5.599659 5.832887 4.563378 0.000000 16 O 2.895132 4.673837 6.018835 2.606121 2.626366 17 S 3.655416 5.233610 6.035156 3.394982 1.408747 18 H 2.703034 4.924556 6.004443 2.089759 3.901500 19 H 1.080931 2.435090 4.762905 1.800535 5.372919 16 17 18 19 16 O 0.000000 17 S 1.411058 0.000000 18 H 3.032480 2.907895 0.000000 19 H 3.439072 4.436111 3.726380 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5044528 0.7150488 0.6200109 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1570577749 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\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) = -0.121928918602E-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=1.45D-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 0.000022738 -0.000035671 -0.000090367 2 6 0.000060332 0.000044869 -0.000101908 3 6 -0.000152241 0.000132294 0.000037224 4 6 -0.000312884 0.000118204 0.000102032 5 6 -0.000395579 0.000027450 0.000200625 6 6 -0.000213266 -0.000046639 0.000112424 7 1 -0.000009813 0.000024527 0.000011119 8 1 0.000019898 -0.000000505 -0.000015452 9 1 0.000018688 0.000013930 -0.000021940 10 6 -0.000205459 0.000244984 0.000131470 11 6 -0.000390426 0.000186567 0.000091200 12 1 -0.000046800 -0.000009129 0.000033558 13 1 -0.000020522 -0.000010836 0.000016037 14 1 -0.000031907 0.000021917 0.000000504 15 8 0.000131108 -0.000068214 -0.000238010 16 8 0.000905811 -0.000262454 -0.000006880 17 16 0.000692957 -0.000415270 -0.000295211 18 1 -0.000028524 0.000024456 0.000015492 19 1 -0.000044112 0.000009520 0.000018085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905811 RMS 0.000208717 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 47 Maximum DWI gradient std dev = 0.010653392 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 6.11213 # 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 -2.533893 -1.199390 -0.270061 2 6 0 -1.469997 -1.382168 0.535856 3 6 0 -0.621263 -0.262332 0.976234 4 6 0 -0.963504 1.090226 0.462950 5 6 0 -2.151123 1.203415 -0.399579 6 6 0 -2.887657 0.131238 -0.749051 7 1 0 0.673404 -1.466297 2.177244 8 1 0 -3.161049 -2.029857 -0.592474 9 1 0 -1.192640 -2.372868 0.896443 10 6 0 0.421846 -0.487151 1.797324 11 6 0 -0.224210 2.178989 0.736644 12 1 0 -2.400443 2.205240 -0.750762 13 1 0 -3.760321 0.215588 -1.394270 14 1 0 0.677250 2.162154 1.334662 15 8 0 1.835820 -1.455403 -1.216829 16 8 0 2.163577 1.058569 -0.529528 17 16 0 2.183858 -0.347716 -0.419370 18 1 0 1.049695 0.295679 2.197970 19 1 0 -0.453737 3.163978 0.355264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347139 0.000000 3 C 2.467688 1.472520 0.000000 4 C 2.871544 2.524794 1.486608 0.000000 5 C 2.436547 2.832704 2.526212 1.472143 0.000000 6 C 1.457790 2.439497 2.875422 2.467989 1.346914 7 H 4.043178 2.700999 2.137315 3.486270 4.663188 8 H 1.089472 2.133609 3.469222 3.959550 3.392817 9 H 2.129962 1.090154 2.187967 3.497633 3.922775 10 C 3.676650 2.443650 1.346405 2.487542 3.782137 11 C 4.214444 3.778114 2.484976 1.344199 2.440438 12 H 3.440987 3.923087 3.498129 2.186583 1.090478 13 H 2.184064 3.394672 3.962497 3.469358 2.134182 14 H 4.917983 4.220306 2.773579 2.144991 3.453471 15 O 4.478426 3.742418 3.502885 4.139818 4.861371 16 O 5.218422 4.505008 3.430370 3.280953 4.319086 17 S 4.796333 3.915763 3.134279 3.571001 4.604178 18 H 4.600925 3.453497 2.143855 2.773909 4.220957 19 H 4.874122 4.661850 3.486155 2.138202 2.700873 6 7 8 9 10 6 C 0.000000 7 H 4.878163 0.000000 8 H 2.183939 4.763609 0.000000 9 H 3.442569 2.438122 2.491820 0.000000 10 C 4.221284 1.079976 4.574736 2.640848 0.000000 11 C 3.673490 4.021088 5.301506 4.656479 2.941213 12 H 2.130461 5.612658 4.305766 5.013097 4.659079 13 H 1.088561 5.936528 2.458460 4.305863 5.307602 14 H 4.601635 3.724999 6.001612 4.924931 2.701501 15 O 5.004746 3.587626 5.068384 3.805159 3.467268 16 O 5.140341 3.990260 6.155809 5.007230 3.291978 17 S 5.104738 3.205479 5.606031 4.151306 2.835111 18 H 4.920845 1.801828 5.561031 3.720643 1.080525 19 H 4.042400 5.101912 5.933268 5.612087 4.022055 11 12 13 14 15 11 C 0.000000 12 H 2.636106 0.000000 13 H 4.571632 2.494411 0.000000 14 H 1.081914 3.717935 5.561315 0.000000 15 O 4.611788 5.618136 5.842987 4.575927 0.000000 16 O 2.925759 4.711059 6.045740 2.627218 2.626759 17 S 3.676873 5.257682 6.049876 3.412615 1.408560 18 H 2.702807 4.923910 6.003904 2.089916 3.917286 19 H 1.080897 2.435598 4.763127 1.800556 5.390012 16 17 18 19 16 O 0.000000 17 S 1.410739 0.000000 18 H 3.043350 2.924166 0.000000 19 H 3.473606 4.459704 3.725992 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5022256 0.7108520 0.6163966 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8293032735 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\IRC.chk" B after Tr= -0.000535 0.000284 0.000167 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) = -0.122939867973E-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 0.000015435 -0.000028303 -0.000078776 2 6 0.000059464 0.000042170 -0.000102108 3 6 -0.000135026 0.000120061 0.000023382 4 6 -0.000285722 0.000107130 0.000084849 5 6 -0.000369802 0.000024458 0.000189666 6 6 -0.000207014 -0.000043492 0.000116902 7 1 -0.000008019 0.000022634 0.000008317 8 1 0.000017671 0.000000669 -0.000013482 9 1 0.000017555 0.000014792 -0.000022113 10 6 -0.000180938 0.000223219 0.000104937 11 6 -0.000348844 0.000167492 0.000062942 12 1 -0.000043173 -0.000010179 0.000032283 13 1 -0.000019895 -0.000010320 0.000017307 14 1 -0.000028706 0.000019812 -0.000002531 15 8 0.000122898 -0.000051464 -0.000218383 16 8 0.000823547 -0.000249102 0.000015776 17 16 0.000636212 -0.000379312 -0.000246805 18 1 -0.000026289 0.000021784 0.000013164 19 1 -0.000039353 0.000007951 0.000014674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823547 RMS 0.000190171 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 63 Maximum DWI gradient std dev = 0.012015968 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 6.37788 # 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 -2.533383 -1.200760 -0.272390 2 6 0 -1.468172 -1.380993 0.532313 3 6 0 -0.625346 -0.258306 0.976932 4 6 0 -0.972486 1.093854 0.465615 5 6 0 -2.163062 1.204515 -0.393287 6 6 0 -2.894913 0.129998 -0.745337 7 1 0 0.670618 -1.458415 2.180358 8 1 0 -3.156022 -2.033311 -0.598133 9 1 0 -1.185226 -2.371624 0.888739 10 6 0 0.416143 -0.479972 1.800683 11 6 0 -0.235465 2.184285 0.738391 12 1 0 -2.418329 2.206453 -0.739812 13 1 0 -3.769505 0.212454 -1.388206 14 1 0 0.668147 2.168954 1.333191 15 8 0 1.838786 -1.456794 -1.222255 16 8 0 2.183484 1.053618 -0.528902 17 16 0 2.191616 -0.352761 -0.422142 18 1 0 1.040911 0.304828 2.202268 19 1 0 -0.469315 3.169275 0.359739 --------------------------------------------------------------------- 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 1.486703 0.000000 5 C 2.436617 2.832748 2.526246 1.472219 0.000000 6 C 1.457840 2.439482 2.875400 2.468026 1.346898 7 H 4.043264 2.701198 2.137292 3.486289 4.663109 8 H 1.089463 2.133604 3.469264 3.959615 3.392853 9 H 2.129946 1.090160 2.188003 3.497689 3.922821 10 C 3.676530 2.443613 1.346254 2.487494 3.781970 11 C 4.214337 3.777994 2.484987 1.344116 2.440548 12 H 3.441049 3.923119 3.498147 2.186640 1.090467 13 H 2.184082 3.394643 3.962478 3.469414 2.134177 14 H 4.917586 4.219880 2.773379 2.144809 3.453493 15 O 4.481479 3.744359 3.513509 4.154270 4.876939 16 O 5.234200 4.515319 3.446478 3.309203 4.351278 17 S 4.802827 3.919477 3.146682 3.590592 4.624842 18 H 4.600686 3.453439 2.143591 2.773499 4.220402 19 H 4.874133 4.661806 3.486199 2.138169 2.701131 6 7 8 9 10 6 C 0.000000 7 H 4.878090 0.000000 8 H 2.183976 4.763790 0.000000 9 H 3.442578 2.438522 2.491843 0.000000 10 C 4.221063 1.079936 4.574663 2.640904 0.000000 11 C 3.673447 4.021134 5.301327 4.656282 2.941314 12 H 2.130453 5.612508 4.305794 5.013134 4.658886 13 H 1.088573 5.936425 2.458462 4.305860 5.307364 14 H 4.601415 3.724983 6.001109 4.924366 2.701641 15 O 5.015303 3.597553 5.066558 3.799718 3.480840 16 O 5.166240 3.992388 6.168002 5.009012 3.301873 17 S 5.119599 3.210749 5.608249 4.146960 2.847708 18 H 4.920331 1.801838 5.560880 3.720812 1.080517 19 H 4.042515 5.101923 5.933196 5.611946 4.022109 11 12 13 14 15 11 C 0.000000 12 H 2.636374 0.000000 13 H 4.571649 2.494419 0.000000 14 H 1.081914 3.718209 5.561173 0.000000 15 O 4.626458 5.636946 5.853790 4.587673 0.000000 16 O 2.955631 4.748704 6.073223 2.647189 2.627114 17 S 3.697860 5.282242 6.065288 3.429460 1.408389 18 H 2.702672 4.923247 6.003345 2.090267 3.932845 19 H 1.080865 2.436122 4.763335 1.800576 5.406529 16 17 18 19 16 O 0.000000 17 S 1.410449 0.000000 18 H 3.053760 2.940080 0.000000 19 H 3.507567 4.482927 3.725689 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5004487 0.7066861 0.6127645 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5100810651 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\IRC.chk" B after Tr= -0.000535 0.000282 0.000147 Rot= 1.000000 -0.000003 -0.000006 -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) = -0.123861756823E-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=1.64D-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 0.000008866 -0.000021517 -0.000068550 2 6 0.000057460 0.000039528 -0.000101670 3 6 -0.000119832 0.000108494 0.000011699 4 6 -0.000260500 0.000096809 0.000069361 5 6 -0.000345290 0.000021844 0.000179951 6 6 -0.000200335 -0.000040822 0.000120285 7 1 -0.000006581 0.000020880 0.000006008 8 1 0.000015623 0.000001741 -0.000011780 9 1 0.000016274 0.000015689 -0.000022201 10 6 -0.000159730 0.000202782 0.000082575 11 6 -0.000309713 0.000149447 0.000037071 12 1 -0.000039665 -0.000011245 0.000031224 13 1 -0.000019052 -0.000009898 0.000018449 14 1 -0.000025791 0.000017762 -0.000005536 15 8 0.000115885 -0.000036509 -0.000199765 16 8 0.000746893 -0.000235524 0.000035587 17 16 0.000584625 -0.000345219 -0.000205416 18 1 -0.000024258 0.000019251 0.000011082 19 1 -0.000034879 0.000006507 0.000011627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746893 RMS 0.000173279 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 18 Maximum DWI gradient std dev = 0.013636245 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 6.64362 # 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 -2.533066 -1.202061 -0.274593 2 6 0 -1.466234 -1.379795 0.528474 3 6 0 -0.629314 -0.254301 0.977288 4 6 0 -0.981430 1.097432 0.468006 5 6 0 -2.175306 1.205604 -0.386744 6 6 0 -2.902613 0.128799 -0.741159 7 1 0 0.668117 -1.450604 2.182886 8 1 0 -3.151246 -2.036648 -0.603572 9 1 0 -1.177482 -2.370348 0.880449 10 6 0 0.410632 -0.472842 1.803594 11 6 0 -0.246383 2.189455 0.739368 12 1 0 -2.436666 2.207631 -0.728399 13 1 0 -3.779412 0.209384 -1.381272 14 1 0 0.659593 2.175621 1.330603 15 8 0 1.841846 -1.457959 -1.227726 16 8 0 2.203266 1.048587 -0.527698 17 16 0 2.199440 -0.357824 -0.424639 18 1 0 1.032165 0.313929 2.206326 19 1 0 -0.484536 3.174393 0.363356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347084 0.000000 3 C 2.467737 1.472619 0.000000 4 C 2.871706 2.524944 1.486787 0.000000 5 C 2.436682 2.832789 2.526262 1.472290 0.000000 6 C 1.457888 2.439469 2.875364 2.468051 1.346883 7 H 4.043334 2.701397 2.137272 3.486302 4.662992 8 H 1.089454 2.133600 3.469297 3.959651 3.392885 9 H 2.129935 1.090165 2.188040 3.497719 3.922864 10 C 3.676408 2.443588 1.346116 2.487446 3.781777 11 C 4.214192 3.777838 2.484992 1.344041 2.440663 12 H 3.441109 3.923148 3.498142 2.186696 1.090457 13 H 2.184100 3.394615 3.962440 3.469461 2.134173 14 H 4.917160 4.219423 2.773199 2.144650 3.453530 15 O 4.484842 3.746163 3.523849 4.168503 4.892783 16 O 5.249983 4.525236 3.462081 3.337079 4.383652 17 S 4.809560 3.923011 3.158792 3.610058 4.645874 18 H 4.600441 3.453388 2.143346 2.773121 4.219830 19 H 4.874095 4.661718 3.486232 2.138135 2.701386 6 7 8 9 10 6 C 0.000000 7 H 4.877978 0.000000 8 H 2.184012 4.763961 0.000000 9 H 3.442590 2.438956 2.491870 0.000000 10 C 4.220822 1.079898 4.574594 2.640991 0.000000 11 C 3.673394 4.021204 5.301100 4.656034 2.941440 12 H 2.130449 5.612302 4.305823 5.013165 4.658651 13 H 1.088584 5.936269 2.458469 4.305861 5.307096 14 H 4.601195 3.725046 6.000562 4.923751 2.701862 15 O 5.026375 3.606933 5.065118 3.793837 3.493956 16 O 5.192454 3.993733 6.180229 5.010135 3.311073 17 S 5.134972 3.215323 5.610732 4.142114 2.859736 18 H 4.919799 1.801848 5.560725 3.720999 1.080511 19 H 4.042610 5.101950 5.933063 5.611748 4.022180 11 12 13 14 15 11 C 0.000000 12 H 2.636666 0.000000 13 H 4.571661 2.494434 0.000000 14 H 1.081917 3.718512 5.561036 0.000000 15 O 4.640451 5.656107 5.865335 4.598442 0.000000 16 O 2.984596 4.786714 6.101252 2.665785 2.627439 17 S 3.718278 5.307288 6.081410 3.445337 1.408232 18 H 2.702638 4.922551 6.002755 2.090837 3.948149 19 H 1.080835 2.436672 4.763529 1.800595 5.422387 16 17 18 19 16 O 0.000000 17 S 1.410187 0.000000 18 H 3.063673 2.955632 0.000000 19 H 3.540805 4.505687 3.725477 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4991350 0.7025515 0.6091200 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1997592205 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\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) = -0.124702550698E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.10D-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 0.000002915 -0.000015241 -0.000059460 2 6 0.000054538 0.000036910 -0.000100837 3 6 -0.000106401 0.000097552 0.000001824 4 6 -0.000237073 0.000087302 0.000055305 5 6 -0.000321975 0.000019610 0.000171414 6 6 -0.000193470 -0.000038595 0.000122876 7 1 -0.000005440 0.000019242 0.000004119 8 1 0.000013720 0.000002724 -0.000010300 9 1 0.000014875 0.000016622 -0.000022246 10 6 -0.000141469 0.000183611 0.000063814 11 6 -0.000272928 0.000132295 0.000013230 12 1 -0.000036254 -0.000012341 0.000030370 13 1 -0.000018014 -0.000009570 0.000019522 14 1 -0.000023219 0.000015764 -0.000008530 15 8 0.000109962 -0.000023056 -0.000182245 16 8 0.000675615 -0.000221777 0.000052900 17 16 0.000537707 -0.000313105 -0.000169873 18 1 -0.000022427 0.000016869 0.000009237 19 1 -0.000030663 0.000005184 0.000008881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675615 RMS 0.000157914 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 10 Maximum DWI gradient std dev = 0.015564674 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 6.90936 # 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 -2.532964 -1.203289 -0.276667 2 6 0 -1.464204 -1.378581 0.524331 3 6 0 -0.633169 -0.250337 0.977299 4 6 0 -0.990307 1.100942 0.470102 5 6 0 -2.187852 1.206680 -0.379922 6 6 0 -2.910770 0.127649 -0.736491 7 1 0 0.665852 -1.442890 2.184866 8 1 0 -3.146754 -2.039854 -0.608798 9 1 0 -1.169443 -2.369044 0.871559 10 6 0 0.405290 -0.465789 1.806074 11 6 0 -0.256883 2.194461 0.739487 12 1 0 -2.455448 2.208778 -0.716468 13 1 0 -3.790063 0.206395 -1.373420 14 1 0 0.651715 2.182091 1.326731 15 8 0 1.845022 -1.458882 -1.233232 16 8 0 2.222866 1.043500 -0.525880 17 16 0 2.207333 -0.362883 -0.426864 18 1 0 1.023454 0.322943 2.210144 19 1 0 -0.499306 3.179299 0.366034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347061 0.000000 3 C 2.467746 1.472661 0.000000 4 C 2.871748 2.524985 1.486860 0.000000 5 C 2.436744 2.832828 2.526260 1.472357 0.000000 6 C 1.457934 2.439458 2.875312 2.468065 1.346871 7 H 4.043387 2.701601 2.137254 3.486310 4.662830 8 H 1.089445 2.133598 3.469320 3.959657 3.392914 9 H 2.129928 1.090169 2.188079 3.497722 3.922903 10 C 3.676283 2.443576 1.345989 2.487400 3.781550 11 C 4.214003 3.777637 2.484992 1.343973 2.440784 12 H 3.441168 3.923174 3.498113 2.186753 1.090445 13 H 2.184119 3.394588 3.962381 3.469499 2.134172 14 H 4.916692 4.218926 2.773038 2.144512 3.453582 15 O 4.488553 3.747860 3.533901 4.182479 4.908914 16 O 5.265746 4.534743 3.477139 3.364485 4.416148 17 S 4.816561 3.926397 3.170614 3.629357 4.667267 18 H 4.600187 3.453344 2.143118 2.772772 4.219232 19 H 4.874004 4.661583 3.486255 2.138103 2.701641 6 7 8 9 10 6 C 0.000000 7 H 4.877822 0.000000 8 H 2.184047 4.764125 0.000000 9 H 3.442604 2.439436 2.491903 0.000000 10 C 4.220553 1.079862 4.574528 2.641115 0.000000 11 C 3.673328 4.021304 5.300816 4.655727 2.941601 12 H 2.130451 5.612034 4.305853 5.013192 4.658364 13 H 1.088594 5.936053 2.458481 4.305864 5.306789 14 H 4.600969 3.725195 5.999955 4.923071 2.702178 15 O 5.037995 3.615811 5.064117 3.787551 3.506628 16 O 5.218942 3.994317 6.192476 5.010594 3.319570 17 S 5.150871 3.219272 5.613518 4.136811 2.871230 18 H 4.919239 1.801855 5.560564 3.721210 1.080507 19 H 4.042684 5.101997 5.932861 5.611485 4.022273 11 12 13 14 15 11 C 0.000000 12 H 2.636986 0.000000 13 H 4.571668 2.494458 0.000000 14 H 1.081924 3.718848 5.560898 0.000000 15 O 4.653659 5.675633 5.877669 4.608044 0.000000 16 O 3.012478 4.825019 6.129795 2.682736 2.627741 17 S 3.738014 5.332808 6.098263 3.460049 1.408088 18 H 2.702717 4.921808 6.002121 2.091660 3.963169 19 H 1.080806 2.437255 4.763711 1.800614 5.437486 16 17 18 19 16 O 0.000000 17 S 1.409950 0.000000 18 H 3.073047 2.970814 0.000000 19 H 3.573145 4.527874 3.725361 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4983013 0.6984492 0.6054690 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8988116821 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\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) = -0.125469735730E-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=6.77D-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 -0.000002511 -0.000009406 -0.000051313 2 6 0.000050870 0.000034307 -0.000099803 3 6 -0.000094540 0.000087210 -0.000006532 4 6 -0.000215307 0.000078707 0.000042467 5 6 -0.000299766 0.000017754 0.000163992 6 6 -0.000186645 -0.000036800 0.000124947 7 1 -0.000004556 0.000017702 0.000002591 8 1 0.000011945 0.000003613 -0.000009017 9 1 0.000013385 0.000017596 -0.000022286 10 6 -0.000125811 0.000165668 0.000048132 11 6 -0.000238429 0.000115880 -0.000008875 12 1 -0.000032931 -0.000013470 0.000029713 13 1 -0.000016795 -0.000009330 0.000020583 14 1 -0.000021060 0.000013814 -0.000011533 15 8 0.000105019 -0.000010893 -0.000165891 16 8 0.000609541 -0.000207922 0.000068033 17 16 0.000495067 -0.000283047 -0.000139201 18 1 -0.000020779 0.000014635 0.000007607 19 1 -0.000026697 0.000003981 0.000006388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609541 RMS 0.000143979 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 20 Maximum DWI gradient std dev = 0.017861908 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 7.17510 # 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 -2.533103 -1.204439 -0.278607 2 6 0 -1.462105 -1.377359 0.519878 3 6 0 -0.636913 -0.246438 0.976959 4 6 0 -0.999083 1.104363 0.471876 5 6 0 -2.200691 1.207745 -0.372795 6 6 0 -2.919397 0.126556 -0.731301 7 1 0 0.663773 -1.435305 2.186336 8 1 0 -3.142587 -2.042912 -0.613811 9 1 0 -1.161145 -2.367721 0.862050 10 6 0 0.400097 -0.458848 1.808140 11 6 0 -0.266877 2.199262 0.738652 12 1 0 -2.474659 2.209897 -0.703968 13 1 0 -3.801485 0.203506 -1.364591 14 1 0 0.644645 2.188291 1.321397 15 8 0 1.848335 -1.459543 -1.238763 16 8 0 2.242217 1.038384 -0.523411 17 16 0 2.215298 -0.367915 -0.428812 18 1 0 1.014775 0.331825 2.213723 19 1 0 -0.513519 3.183958 0.367675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347040 0.000000 3 C 2.467742 1.472701 0.000000 4 C 2.871761 2.525003 1.486923 0.000000 5 C 2.436801 2.832868 2.526239 1.472419 0.000000 6 C 1.457979 2.439449 2.875241 2.468066 1.346861 7 H 4.043422 2.701813 2.137237 3.486313 4.662619 8 H 1.089436 2.133597 3.469333 3.959630 3.392938 9 H 2.129928 1.090172 2.188120 3.497695 3.922940 10 C 3.676150 2.443579 1.345871 2.487355 3.781284 11 C 4.213760 3.777386 2.484988 1.343911 2.440913 12 H 3.441227 3.923197 3.498058 2.186810 1.090433 13 H 2.184139 3.394563 3.962300 3.469526 2.134173 14 H 4.916169 4.218375 2.772893 2.144394 3.453649 15 O 4.492658 3.749478 3.543657 4.196152 4.925337 16 O 5.281465 4.543817 3.491600 3.391309 4.448686 17 S 4.823862 3.929667 3.182147 3.648436 4.689009 18 H 4.599919 3.453311 2.142906 2.772448 4.218594 19 H 4.873852 4.661394 3.486269 2.138070 2.701900 6 7 8 9 10 6 C 0.000000 7 H 4.877615 0.000000 8 H 2.184082 4.764282 0.000000 9 H 3.442621 2.439971 2.491943 0.000000 10 C 4.220249 1.079827 4.574464 2.641280 0.000000 11 C 3.673246 4.021439 5.300463 4.655349 2.941803 12 H 2.130458 5.611694 4.305885 5.013215 4.658016 13 H 1.088603 5.935765 2.458498 4.305872 5.306432 14 H 4.600730 3.725445 5.999270 4.922310 2.702604 15 O 5.050198 3.624235 5.063615 3.780896 3.518864 16 O 5.245657 3.994165 6.204730 5.010382 3.327347 17 S 5.167311 3.222662 5.616652 4.131092 2.882218 18 H 4.918639 1.801861 5.560395 3.721452 1.080505 19 H 4.042735 5.102072 5.932579 5.611147 4.022396 11 12 13 14 15 11 C 0.000000 12 H 2.637341 0.000000 13 H 4.571665 2.494493 0.000000 14 H 1.081935 3.719224 5.560753 0.000000 15 O 4.665956 5.695531 5.890843 4.616274 0.000000 16 O 3.039078 4.863535 6.158810 2.697747 2.628024 17 S 3.756935 5.358780 6.115871 3.473381 1.407953 18 H 2.702921 4.920998 6.001429 2.092775 3.977874 19 H 1.080779 2.437885 4.763881 1.800634 5.451706 16 17 18 19 16 O 0.000000 17 S 1.409734 0.000000 18 H 3.081841 2.985613 0.000000 19 H 3.604387 4.549356 3.725351 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4979684 0.6943819 0.6018192 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6078569123 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\IRC.chk" B after Tr= -0.000529 0.000269 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) = -0.126170475668E-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=1.46D-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 -0.000007480 -0.000003961 -0.000043928 2 6 0.000046582 0.000031687 -0.000098771 3 6 -0.000084041 0.000077470 -0.000013616 4 6 -0.000195084 0.000071156 0.000030669 5 6 -0.000278611 0.000016313 0.000157672 6 6 -0.000180026 -0.000035428 0.000126686 7 1 -0.000003885 0.000016242 0.000001371 8 1 0.000010272 0.000004409 -0.000007895 9 1 0.000011814 0.000018611 -0.000022339 10 6 -0.000112458 0.000148919 0.000035067 11 6 -0.000206216 0.000100032 -0.000029482 12 1 -0.000029673 -0.000014633 0.000029241 13 1 -0.000015394 -0.000009184 0.000021684 14 1 -0.000019392 0.000011895 -0.000014579 15 8 0.000100987 0.000000191 -0.000150707 16 8 0.000548536 -0.000194058 0.000081281 17 16 0.000456350 -0.000255113 -0.000112637 18 1 -0.000019307 0.000012556 0.000006175 19 1 -0.000022975 0.000002895 0.000004107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548536 RMS 0.000131409 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 22 Maximum DWI gradient std dev = 0.020609094 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 7.44082 # 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 -2.533514 -1.205504 -0.280405 2 6 0 -1.459963 -1.376141 0.515108 3 6 0 -0.640544 -0.242630 0.976259 4 6 0 -1.007715 1.107673 0.473297 5 6 0 -2.213808 1.208796 -0.365337 6 6 0 -2.928507 0.125533 -0.725554 7 1 0 0.661827 -1.427891 2.187331 8 1 0 -3.138797 -2.045803 -0.618606 9 1 0 -1.152630 -2.366391 0.851901 10 6 0 0.395030 -0.452060 1.809806 11 6 0 -0.276263 2.203807 0.736755 12 1 0 -2.494271 2.210993 -0.690848 13 1 0 -3.813701 0.200742 -1.354719 14 1 0 0.638523 2.194142 1.314416 15 8 0 1.851807 -1.459920 -1.244308 16 8 0 2.261244 1.033274 -0.520252 17 16 0 2.223331 -0.372892 -0.430479 18 1 0 1.006127 0.340524 2.217065 19 1 0 -0.527052 3.188326 0.368169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347022 0.000000 3 C 2.467725 1.472737 0.000000 4 C 2.871744 2.524996 1.486978 0.000000 5 C 2.436856 2.832907 2.526198 1.472479 0.000000 6 C 1.458025 2.439444 2.875150 2.468053 1.346852 7 H 4.043437 2.702037 2.137220 3.486311 4.662350 8 H 1.089427 2.133597 3.469337 3.959567 3.392958 9 H 2.129933 1.090174 2.188163 3.497636 3.922974 10 C 3.676007 2.443597 1.345761 2.487311 3.780969 11 C 4.213454 3.777076 2.484978 1.343854 2.441052 12 H 3.441286 3.923219 3.497973 2.186870 1.090420 13 H 2.184160 3.394538 3.962192 3.469543 2.134176 14 H 4.915574 4.217755 2.772764 2.144294 3.453733 15 O 4.497208 3.751052 3.553101 4.209462 4.942051 16 O 5.297108 4.552431 3.505403 3.417421 4.481171 17 S 4.831495 3.932849 3.193378 3.667225 4.711071 18 H 4.599632 3.453288 2.142707 2.772148 4.217900 19 H 4.873630 4.661144 3.486275 2.138038 2.702168 6 7 8 9 10 6 C 0.000000 7 H 4.877348 0.000000 8 H 2.184116 4.764435 0.000000 9 H 3.442643 2.440576 2.491992 0.000000 10 C 4.219901 1.079793 4.574400 2.641495 0.000000 11 C 3.673142 4.021619 5.300027 4.654888 2.942058 12 H 2.130471 5.611270 4.305919 5.013234 4.657594 13 H 1.088611 5.935395 2.458520 4.305884 5.306014 14 H 4.600470 3.725808 5.998488 4.921444 2.703162 15 O 5.063020 3.632248 5.063683 3.773914 3.530665 16 O 5.272538 3.993304 6.216979 5.009497 3.334387 17 S 5.184297 3.225562 5.620182 4.125003 2.892720 18 H 4.917985 1.801865 5.560214 3.721732 1.080504 19 H 4.042761 5.102181 5.932204 5.610724 4.022557 11 12 13 14 15 11 C 0.000000 12 H 2.637738 0.000000 13 H 4.571652 2.494540 0.000000 14 H 1.081952 3.719647 5.560596 0.000000 15 O 4.677199 5.715796 5.904911 4.622911 0.000000 16 O 3.064173 4.902147 6.188247 2.710506 2.628291 17 S 3.774888 5.385167 6.134251 3.485102 1.407828 18 H 2.703270 4.920102 6.000660 2.094232 3.992228 19 H 1.080753 2.438575 4.764038 1.800654 5.464911 16 17 18 19 16 O 0.000000 17 S 1.409538 0.000000 18 H 3.090005 3.000007 0.000000 19 H 3.634300 4.569980 3.725458 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4981601 0.6903542 0.5981801 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3276860281 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\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) = -0.126811724486E-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=1.46D-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 -0.000012024 0.000001110 -0.000037159 2 6 0.000041735 0.000029060 -0.000097858 3 6 -0.000074747 0.000068345 -0.000019643 4 6 -0.000176299 0.000064817 0.000019775 5 6 -0.000258428 0.000015296 0.000152442 6 6 -0.000173759 -0.000034447 0.000128260 7 1 -0.000003387 0.000014847 0.000000412 8 1 0.000008689 0.000005101 -0.000006923 9 1 0.000010182 0.000019659 -0.000022427 10 6 -0.000101123 0.000133334 0.000024201 11 6 -0.000176328 0.000084556 -0.000048793 12 1 -0.000026466 -0.000015817 0.000028946 13 1 -0.000013800 -0.000009127 0.000022865 14 1 -0.000018294 0.000009985 -0.000017700 15 8 0.000097778 0.000010331 -0.000136709 16 8 0.000492463 -0.000180288 0.000092931 17 16 0.000421299 -0.000229317 -0.000089545 18 1 -0.000017994 0.000010636 0.000004917 19 1 -0.000019497 0.000001921 0.000002008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492463 RMS 0.000120159 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 20 Maximum DWI gradient std dev = 0.023897552 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 7.70653 # 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 -2.534230 -1.206475 -0.282048 2 6 0 -1.457808 -1.374938 0.510015 3 6 0 -0.644058 -0.238946 0.975190 4 6 0 -1.016152 1.110842 0.474330 5 6 0 -2.227174 1.209833 -0.357528 6 6 0 -2.938107 0.124592 -0.719214 7 1 0 0.659962 -1.420696 2.187887 8 1 0 -3.135441 -2.048504 -0.623169 9 1 0 -1.143947 -2.365066 0.841096 10 6 0 0.390072 -0.445472 1.811084 11 6 0 -0.284934 2.208044 0.733686 12 1 0 -2.514237 2.212067 -0.677067 13 1 0 -3.826730 0.198129 -1.343737 14 1 0 0.633492 2.199554 1.305605 15 8 0 1.855459 -1.459989 -1.249854 16 8 0 2.279854 1.028210 -0.516367 17 16 0 2.231425 -0.377780 -0.431855 18 1 0 0.997514 0.348977 2.220171 19 1 0 -0.539770 3.192354 0.367397 --------------------------------------------------------------------- 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 2.871694 2.524962 1.487025 0.000000 5 C 2.436909 2.832948 2.526135 1.472536 0.000000 6 C 1.458071 2.439442 2.875035 2.468025 1.346844 7 H 4.043431 2.702277 2.137203 3.486305 4.662014 8 H 1.089417 2.133599 3.469328 3.959464 3.392974 9 H 2.129946 1.090173 2.188209 3.497540 3.923007 10 C 3.675849 2.443635 1.345658 2.487266 3.780594 11 C 4.213073 3.776694 2.484965 1.343800 2.441202 12 H 3.441347 3.923240 3.497855 2.186932 1.090405 13 H 2.184183 3.394514 3.962053 3.469548 2.134182 14 H 4.914890 4.217048 2.772650 2.144211 3.453834 15 O 4.502253 3.752614 3.562211 4.222337 4.959040 16 O 5.312638 4.560559 3.518478 3.442668 4.513481 17 S 4.839487 3.935973 3.204286 3.685638 4.733407 18 H 4.599320 3.453277 2.142519 2.771867 4.217133 19 H 4.873330 4.660825 3.486274 2.138005 2.702450 6 7 8 9 10 6 C 0.000000 7 H 4.877013 0.000000 8 H 2.184150 4.764584 0.000000 9 H 3.442670 2.441264 2.492053 0.000000 10 C 4.219497 1.079761 4.574335 2.641767 0.000000 11 C 3.673012 4.021851 5.299494 4.654329 2.942374 12 H 2.130492 5.610746 4.305957 5.013249 4.657083 13 H 1.088618 5.934929 2.458548 4.305902 5.305520 14 H 4.600183 3.726303 5.997584 4.920449 2.703872 15 O 5.076489 3.639893 5.064401 3.766653 3.542025 16 O 5.299508 3.991764 6.229205 5.007938 3.340665 17 S 5.201827 3.228036 5.624159 4.118597 2.902746 18 H 4.917259 1.801867 5.560018 3.722060 1.080503 19 H 4.042760 5.102330 5.931721 5.610200 4.022762 11 12 13 14 15 11 C 0.000000 12 H 2.638187 0.000000 13 H 4.571626 2.494601 0.000000 14 H 1.081975 3.720127 5.560423 0.000000 15 O 4.687236 5.736403 5.919919 4.627724 0.000000 16 O 3.087519 4.940713 6.218034 2.720686 2.628546 17 S 3.791706 5.411907 6.153409 3.494969 1.407711 18 H 2.703782 4.919094 5.999794 2.096086 4.006183 19 H 1.080729 2.439342 4.764186 1.800675 5.476944 16 17 18 19 16 O 0.000000 17 S 1.409361 0.000000 18 H 3.097481 3.013959 0.000000 19 H 3.662626 4.589573 3.725695 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4989018 0.6863736 0.5945635 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0592852975 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\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) = -0.127400297292E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-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 -0.000016199 0.000005833 -0.000030854 2 6 0.000036427 0.000026439 -0.000097178 3 6 -0.000066547 0.000059837 -0.000024803 4 6 -0.000158800 0.000059871 0.000009700 5 6 -0.000239149 0.000014708 0.000148277 6 6 -0.000167930 -0.000033816 0.000129771 7 1 -0.000003035 0.000013504 -0.000000328 8 1 0.000007182 0.000005681 -0.000006072 9 1 0.000008500 0.000020722 -0.000022560 10 6 -0.000091529 0.000118888 0.000015162 11 6 -0.000148854 0.000069231 -0.000066980 12 1 -0.000023316 -0.000016997 0.000028817 13 1 -0.000012008 -0.000009147 0.000024156 14 1 -0.000017840 0.000008064 -0.000020927 15 8 0.000095310 0.000019614 -0.000123924 16 8 0.000441166 -0.000166663 0.000103243 17 16 0.000389711 -0.000205696 -0.000069369 18 1 -0.000016820 0.000008882 0.000003810 19 1 -0.000016269 0.000001046 0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441166 RMS 0.000110195 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 8 Maximum DWI gradient std dev = 0.027823771 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 7.97223 # 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 -2.535285 -1.207345 -0.283520 2 6 0 -1.455673 -1.373766 0.504599 3 6 0 -0.647448 -0.235422 0.973744 4 6 0 -1.024338 1.113841 0.474939 5 6 0 -2.240745 1.210853 -0.349357 6 6 0 -2.948192 0.123747 -0.712252 7 1 0 0.658128 -1.413775 2.188038 8 1 0 -3.132585 -2.050988 -0.627479 9 1 0 -1.135158 -2.363765 0.829629 10 6 0 0.385211 -0.439139 1.811984 11 6 0 -0.292777 2.211912 0.729337 12 1 0 -2.534482 2.213124 -0.662600 13 1 0 -3.840576 0.195701 -1.331586 14 1 0 0.629687 2.204434 1.294792 15 8 0 1.859308 -1.459724 -1.255382 16 8 0 2.297941 1.023239 -0.511722 17 16 0 2.239562 -0.382546 -0.432927 18 1 0 0.988947 0.357118 2.223035 19 1 0 -0.551526 3.195989 0.365242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346993 0.000000 3 C 2.467645 1.472804 0.000000 4 C 2.871606 2.524900 1.487065 0.000000 5 C 2.436959 2.832991 2.526045 1.472590 0.000000 6 C 1.458118 2.439444 2.874893 2.467979 1.346838 7 H 4.043402 2.702540 2.137184 3.486293 4.661600 8 H 1.089408 2.133603 3.469308 3.959315 3.392984 9 H 2.129968 1.090171 2.188259 3.497404 3.923038 10 C 3.675673 2.443693 1.345560 2.487220 3.780148 11 C 4.212604 3.776231 2.484949 1.343748 2.441368 12 H 3.441411 3.923259 3.497698 2.186996 1.090389 13 H 2.184208 3.394490 3.961878 3.469541 2.134190 14 H 4.914097 4.216236 2.772551 2.144143 3.453955 15 O 4.507844 3.754201 3.570958 4.234698 4.976274 16 O 5.328007 4.568168 3.530744 3.466879 4.545463 17 S 4.847864 3.939066 3.214840 3.703571 4.755950 18 H 4.598975 3.453281 2.142340 2.771603 4.216275 19 H 4.872939 4.660425 3.486267 2.137972 2.702753 6 7 8 9 10 6 C 0.000000 7 H 4.876597 0.000000 8 H 2.184184 4.764733 0.000000 9 H 3.442703 2.442055 2.492129 0.000000 10 C 4.219026 1.079729 4.574268 2.642107 0.000000 11 C 3.672851 4.022143 5.298846 4.653653 2.942765 12 H 2.130520 5.610106 4.305997 5.013260 4.656466 13 H 1.088624 5.934349 2.458583 4.305927 5.304935 14 H 4.599858 3.726946 5.996534 4.919298 2.704761 15 O 5.090622 3.647202 5.065851 3.759174 3.552927 16 O 5.326463 3.989578 6.241385 5.005716 3.346147 17 S 5.219880 3.230143 5.628633 4.111936 2.912293 18 H 4.916445 1.801868 5.559805 3.722447 1.080502 19 H 4.042730 5.102526 5.931115 5.609559 4.023021 11 12 13 14 15 11 C 0.000000 12 H 2.638698 0.000000 13 H 4.571585 2.494679 0.000000 14 H 1.082006 3.720675 5.560227 0.000000 15 O 4.695902 5.757308 5.935901 4.630486 0.000000 16 O 3.108857 4.979046 6.248071 2.727963 2.628790 17 S 3.807206 5.438911 6.173333 3.502738 1.407600 18 H 2.704481 4.917947 5.998807 2.098399 4.019680 19 H 1.080705 2.440203 4.764326 1.800698 5.487642 16 17 18 19 16 O 0.000000 17 S 1.409201 0.000000 18 H 3.104204 3.027421 0.000000 19 H 3.689089 4.607946 3.726076 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5002180 0.6824503 0.5909844 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8038309527 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\IRC.chk" B after Tr= -0.000512 0.000236 0.000002 Rot= 1.000000 0.000017 -0.000045 -0.000083 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) = -0.127942898507E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-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 -0.000019999 0.000010191 -0.000024917 2 6 0.000030680 0.000023832 -0.000096789 3 6 -0.000059310 0.000051988 -0.000029251 4 6 -0.000142470 0.000056499 0.000000379 5 6 -0.000220718 0.000014548 0.000145151 6 6 -0.000162616 -0.000033457 0.000131310 7 1 -0.000002792 0.000012200 -0.000000890 8 1 0.000005741 0.000006132 -0.000005322 9 1 0.000006785 0.000021766 -0.000022731 10 6 -0.000083429 0.000105557 0.000007606 11 6 -0.000123887 0.000053844 -0.000084190 12 1 -0.000020218 -0.000018134 0.000028829 13 1 -0.000010013 -0.000009231 0.000025575 14 1 -0.000018087 0.000006097 -0.000024282 15 8 0.000093519 0.000028133 -0.000112336 16 8 0.000394456 -0.000153301 0.000112476 17 16 0.000361416 -0.000184224 -0.000051686 18 1 -0.000015763 0.000007301 0.000002834 19 1 -0.000013296 0.000000259 -0.000001765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394456 RMS 0.000101493 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 21 Maximum DWI gradient std dev = 0.032479602 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 8.23791 # 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 -2.536713 -1.208102 -0.284800 2 6 0 -1.453595 -1.372641 0.498871 3 6 0 -0.650705 -0.232096 0.971914 4 6 0 -1.032208 1.116639 0.475089 5 6 0 -2.254459 1.211857 -0.340824 6 6 0 -2.958745 0.123015 -0.704644 7 1 0 0.656278 -1.407190 2.187815 8 1 0 -3.130298 -2.053228 -0.631509 9 1 0 -1.126339 -2.362506 0.817513 10 6 0 0.380440 -0.433120 1.812515 11 6 0 -0.299684 2.215351 0.723613 12 1 0 -2.554905 2.214168 -0.647440 13 1 0 -3.855219 0.193490 -1.318224 14 1 0 0.627228 2.208683 1.281832 15 8 0 1.863370 -1.459102 -1.260871 16 8 0 2.315387 1.018410 -0.506295 17 16 0 2.247721 -0.387148 -0.433686 18 1 0 0.980450 0.364873 2.225648 19 1 0 -0.562177 3.199177 0.361594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346981 0.000000 3 C 2.467579 1.472835 0.000000 4 C 2.871478 2.524806 1.487099 0.000000 5 C 2.437008 2.833037 2.525927 1.472643 0.000000 6 C 1.458168 2.439450 2.874718 2.467915 1.346834 7 H 4.043347 2.702830 2.137163 3.486276 4.661095 8 H 1.089397 2.133610 3.469275 3.959115 3.392988 9 H 2.129999 1.090166 2.188313 3.497222 3.923068 10 C 3.675473 2.443776 1.345466 2.487174 3.779617 11 C 4.212034 3.775673 2.484928 1.343698 2.441551 12 H 3.441479 3.923278 3.497498 2.187064 1.090371 13 H 2.184236 3.394466 3.961662 3.469520 2.134202 14 H 4.913174 4.215297 2.772465 2.144090 3.454098 15 O 4.514028 3.755852 3.579308 4.246454 4.993698 16 O 5.343154 4.575227 3.542114 3.489865 4.576931 17 S 4.856639 3.942156 3.225001 3.720912 4.778605 18 H 4.598591 3.453301 2.142169 2.771353 4.215305 19 H 4.872446 4.659935 3.486254 2.137938 2.703082 6 7 8 9 10 6 C 0.000000 7 H 4.876089 0.000000 8 H 2.184219 4.764883 0.000000 9 H 3.442745 2.442965 2.492222 0.000000 10 C 4.218475 1.079698 4.574197 2.642525 0.000000 11 C 3.672655 4.022506 5.298065 4.652843 2.943243 12 H 2.130559 5.609332 4.306042 5.013266 4.655724 13 H 1.088629 5.933641 2.458623 4.305958 5.304241 14 H 4.599490 3.727758 5.995311 4.917962 2.705855 15 O 5.105417 3.654203 5.068116 3.751556 3.563344 16 O 5.353275 3.986779 6.253489 5.002853 3.350797 17 S 5.238414 3.231941 5.633653 4.105096 2.921348 18 H 4.915523 1.801867 5.559569 3.722902 1.080502 19 H 4.042670 5.102777 5.930367 5.608784 4.023342 11 12 13 14 15 11 C 0.000000 12 H 2.639282 0.000000 13 H 4.571526 2.494776 0.000000 14 H 1.082045 3.721303 5.560003 0.000000 15 O 4.703040 5.778440 5.952866 4.630986 0.000000 16 O 3.127929 5.016922 6.278225 2.732037 2.629024 17 S 3.821207 5.466055 6.193984 3.508182 1.407496 18 H 2.705388 4.916632 5.997674 2.101234 4.032647 19 H 1.080682 2.441180 4.764459 1.800723 5.496839 16 17 18 19 16 O 0.000000 17 S 1.409058 0.000000 18 H 3.110093 3.040324 0.000000 19 H 3.713402 4.624903 3.726617 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5021294 0.6785979 0.5874605 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5626490620 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\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) = -0.128446107120E-01 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-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 -0.000023454 0.000014140 -0.000019214 2 6 0.000024549 0.000021263 -0.000096731 3 6 -0.000052939 0.000044837 -0.000033134 4 6 -0.000127153 0.000054815 -0.000008250 5 6 -0.000203087 0.000014787 0.000143005 6 6 -0.000157859 -0.000033237 0.000132919 7 1 -0.000002638 0.000010933 -0.000001307 8 1 0.000004368 0.000006443 -0.000004659 9 1 0.000005058 0.000022730 -0.000022924 10 6 -0.000076568 0.000093296 0.000001219 11 6 -0.000101527 0.000038214 -0.000100529 12 1 -0.000017196 -0.000019173 0.000028946 13 1 -0.000007822 -0.000009351 0.000027118 14 1 -0.000019056 0.000004064 -0.000027752 15 8 0.000092334 0.000035953 -0.000101946 16 8 0.000352107 -0.000140311 0.000120870 17 16 0.000336273 -0.000164851 -0.000036117 18 1 -0.000014797 0.000005906 0.000001971 19 1 -0.000010594 -0.000000459 -0.000003484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352107 RMS 0.000094030 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 7 Maximum DWI gradient std dev = 0.037909695 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 8.50358 # 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 -2.538543 -1.208739 -0.285868 2 6 0 -1.451614 -1.371578 0.492850 3 6 0 -0.653819 -0.229007 0.969701 4 6 0 -1.039696 1.119203 0.474750 5 6 0 -2.268236 1.212842 -0.331942 6 6 0 -2.969731 0.122412 -0.696384 7 1 0 0.654375 -1.401004 2.187246 8 1 0 -3.128649 -2.055195 -0.635224 9 1 0 -1.117577 -2.361306 0.804781 10 6 0 0.375760 -0.427475 1.812679 11 6 0 -0.305560 2.218302 0.716446 12 1 0 -2.575376 2.215203 -0.631613 13 1 0 -3.870613 0.191531 -1.303635 14 1 0 0.626204 2.212206 1.266632 15 8 0 1.867651 -1.458103 -1.266297 16 8 0 2.332063 1.013776 -0.500075 17 16 0 2.255871 -0.391548 -0.434123 18 1 0 0.972059 0.372168 2.227989 19 1 0 -0.571588 3.201867 0.356371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346972 0.000000 3 C 2.467491 1.472865 0.000000 4 C 2.871305 2.524677 1.487128 0.000000 5 C 2.437056 2.833087 2.525776 1.472695 0.000000 6 C 1.458221 2.439460 2.874506 2.467829 1.346830 7 H 4.043264 2.703153 2.137139 3.486254 4.660489 8 H 1.089387 2.133619 3.469226 3.958860 3.392987 9 H 2.130041 1.090158 2.188372 3.496989 3.923098 10 C 3.675246 2.443886 1.345376 2.487124 3.778989 11 C 4.211348 3.775007 2.484903 1.343649 2.441755 12 H 3.441551 3.923297 3.497249 2.187137 1.090351 13 H 2.184266 3.394440 3.961398 3.469484 2.134216 14 H 4.912102 4.214211 2.772390 2.144052 3.454265 15 O 4.520838 3.757607 3.587223 4.257513 5.011241 16 O 5.358009 4.581706 3.552498 3.511433 4.607673 17 S 4.865818 3.945274 3.234723 3.737537 4.801255 18 H 4.598159 3.453339 2.142003 2.771113 4.214201 19 H 4.871840 4.659343 3.486235 2.137903 2.703444 6 7 8 9 10 6 C 0.000000 7 H 4.875476 0.000000 8 H 2.184254 4.765037 0.000000 9 H 3.442794 2.444014 2.492334 0.000000 10 C 4.217830 1.079669 4.574122 2.643032 0.000000 11 C 3.672418 4.022947 5.297133 4.651880 2.943817 12 H 2.130607 5.608406 4.306092 5.013267 4.654838 13 H 1.088632 5.932785 2.458671 4.305997 5.303421 14 H 4.599067 3.728755 5.993888 4.916411 2.707177 15 O 5.120849 3.660909 5.071271 3.743892 3.573237 16 O 5.379785 3.983402 6.265479 4.999384 3.354573 17 S 5.257362 3.233475 5.639257 4.098168 2.929885 18 H 4.914473 1.801866 5.559306 3.723436 1.080501 19 H 4.042577 5.103088 5.929463 5.607858 4.023733 11 12 13 14 15 11 C 0.000000 12 H 2.639950 0.000000 13 H 4.571448 2.494896 0.000000 14 H 1.082093 3.722023 5.559745 0.000000 15 O 4.708510 5.799698 5.970793 4.629048 0.000000 16 O 3.144497 5.054077 6.308327 2.732663 2.629250 17 S 3.833543 5.493187 6.215291 3.511114 1.407397 18 H 2.706526 4.915119 5.996371 2.104653 4.044997 19 H 1.080660 2.442291 4.764590 1.800752 5.504385 16 17 18 19 16 O 0.000000 17 S 1.408932 0.000000 18 H 3.115060 3.052584 0.000000 19 H 3.735296 4.640263 3.727331 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5046489 0.6748326 0.5840118 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3371233705 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\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) = -0.128916312552E-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 -0.000026588 0.000017640 -0.000013670 2 6 0.000018078 0.000018748 -0.000096976 3 6 -0.000047333 0.000038410 -0.000036584 4 6 -0.000112699 0.000054849 -0.000016219 5 6 -0.000186270 0.000015366 0.000141704 6 6 -0.000153650 -0.000033003 0.000134617 7 1 -0.000002544 0.000009701 -0.000001620 8 1 0.000003059 0.000006602 -0.000004051 9 1 0.000003357 0.000023543 -0.000023114 10 6 -0.000070709 0.000082065 -0.000004283 11 6 -0.000081855 0.000022239 -0.000116051 12 1 -0.000014283 -0.000020047 0.000029125 13 1 -0.000005473 -0.000009472 0.000028757 14 1 -0.000020708 0.000001957 -0.000031291 15 8 0.000091698 0.000043120 -0.000092734 16 8 0.000313856 -0.000127831 0.000128639 17 16 0.000314132 -0.000147461 -0.000022345 18 1 -0.000013895 0.000004709 0.000001206 19 1 -0.000008173 -0.000001133 -0.000005111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314132 RMS 0.000087774 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 7 Maximum DWI gradient std dev = 0.044274352 at pt 50 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 8.76923 # 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 -2.540798 -1.209245 -0.286700 2 6 0 -1.449775 -1.370594 0.486571 3 6 0 -0.656776 -0.226192 0.967109 4 6 0 -1.046741 1.121507 0.473901 5 6 0 -2.281980 1.213808 -0.322743 6 6 0 -2.981092 0.121951 -0.687485 7 1 0 0.652395 -1.395278 2.186354 8 1 0 -3.127702 -2.056865 -0.638584 9 1 0 -1.108972 -2.360186 0.791498 10 6 0 0.371185 -0.422262 1.812479 11 6 0 -0.310334 2.220712 0.707807 12 1 0 -2.595738 2.216234 -0.615173 13 1 0 -3.886678 0.189854 -1.287842 14 1 0 0.626656 2.214921 1.249164 15 8 0 1.872153 -1.456715 -1.271633 16 8 0 2.347842 1.009386 -0.493069 17 16 0 2.263976 -0.395707 -0.434233 18 1 0 0.963825 0.378933 2.230028 19 1 0 -0.579655 3.204014 0.349530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346964 0.000000 3 C 2.467381 1.472895 0.000000 4 C 2.871084 2.524513 1.487152 0.000000 5 C 2.437104 2.833141 2.525591 1.472745 0.000000 6 C 1.458278 2.439474 2.874254 2.467721 1.346828 7 H 4.043153 2.703514 2.137112 3.486225 4.659770 8 H 1.089375 2.133631 3.469162 3.958544 3.392979 9 H 2.130094 1.090146 2.188435 3.496702 3.923126 10 C 3.674988 2.444026 1.345287 2.487072 3.778251 11 C 4.210536 3.774221 2.484874 1.343599 2.441982 12 H 3.441630 3.923315 3.496946 2.187213 1.090328 13 H 2.184298 3.394412 3.961081 3.469432 2.134233 14 H 4.910861 4.212960 2.772325 2.144025 3.454459 15 O 4.528297 3.759509 3.594668 4.267793 5.028808 16 O 5.372496 4.587581 3.561812 3.531401 4.637462 17 S 4.875394 3.948447 3.243962 3.753330 4.823763 18 H 4.597674 3.453397 2.141842 2.770879 4.212945 19 H 4.871111 4.658640 3.486211 2.137866 2.703846 6 7 8 9 10 6 C 0.000000 7 H 4.874748 0.000000 8 H 2.184291 4.765197 0.000000 9 H 3.442852 2.445216 2.492470 0.000000 10 C 4.217079 1.079640 4.574040 2.643637 0.000000 11 C 3.672136 4.023473 5.296035 4.650747 2.944499 12 H 2.130668 5.607311 4.306147 5.013263 4.653792 13 H 1.088634 5.931767 2.458725 4.306043 5.302459 14 H 4.598585 3.729951 5.992241 4.914618 2.708750 15 O 5.136867 3.667324 5.075379 3.736292 3.582561 16 O 5.405820 3.979480 6.277313 4.995367 3.357430 17 S 5.276632 3.234782 5.645475 4.091256 2.937870 18 H 4.913277 1.801866 5.559014 3.724060 1.080501 19 H 4.042451 5.103465 5.928386 5.606766 4.024200 11 12 13 14 15 11 C 0.000000 12 H 2.640713 0.000000 13 H 4.571349 2.495040 0.000000 14 H 1.082151 3.722845 5.559449 0.000000 15 O 4.712208 5.820957 5.989623 4.624565 0.000000 16 O 3.158372 5.090224 6.338181 2.729684 2.629468 17 S 3.844083 5.520126 6.237152 3.511413 1.407304 18 H 2.707912 4.913382 5.994875 2.108704 4.056636 19 H 1.080638 2.443553 4.764719 1.800786 5.510166 16 17 18 19 16 O 0.000000 17 S 1.408822 0.000000 18 H 3.119011 3.064106 0.000000 19 H 3.754544 4.653870 3.728228 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5077785 0.6711719 0.5806590 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1285494087 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\IRC.chk" B after Tr= -0.000475 0.000180 -0.000091 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) = -0.129359603306E-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 -0.000029451 0.000020625 -0.000008210 2 6 0.000011367 0.000016332 -0.000097458 3 6 -0.000042432 0.000032714 -0.000039719 4 6 -0.000099016 0.000056444 -0.000023548 5 6 -0.000170303 0.000016187 0.000141077 6 6 -0.000149983 -0.000032565 0.000136414 7 1 -0.000002498 0.000008510 -0.000001855 8 1 0.000001821 0.000006608 -0.000003481 9 1 0.000001712 0.000024124 -0.000023259 10 6 -0.000065601 0.000071792 -0.000009173 11 6 -0.000064887 0.000005976 -0.000130760 12 1 -0.000011521 -0.000020680 0.000029296 13 1 -0.000003025 -0.000009553 0.000030432 14 1 -0.000022928 -0.000000209 -0.000034801 15 8 0.000091546 0.000049696 -0.000084654 16 8 0.000279407 -0.000116045 0.000135951 17 16 0.000294845 -0.000131878 -0.000010109 18 1 -0.000013018 0.000003710 0.000000519 19 1 -0.000006036 -0.000001788 -0.000006662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294845 RMS 0.000082679 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 23 Maximum DWI gradient std dev = 0.051082111 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 9.03488 # 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 -2.543491 -1.209615 -0.287273 2 6 0 -1.448121 -1.369701 0.480081 3 6 0 -0.659567 -0.223681 0.964153 4 6 0 -1.053288 1.123528 0.472533 5 6 0 -2.295585 1.214756 -0.313277 6 6 0 -2.992757 0.121647 -0.677980 7 1 0 0.650327 -1.390064 2.185156 8 1 0 -3.127509 -2.058217 -0.641545 9 1 0 -1.100633 -2.359158 0.777756 10 6 0 0.366735 -0.417528 1.811909 11 6 0 -0.313974 2.222542 0.697712 12 1 0 -2.615818 2.217264 -0.598210 13 1 0 -3.903304 0.188486 -1.270905 14 1 0 0.628570 2.216765 1.229479 15 8 0 1.876867 -1.454938 -1.276856 16 8 0 2.362612 1.005283 -0.485303 17 16 0 2.272000 -0.399592 -0.434020 18 1 0 0.955811 0.385109 2.231723 19 1 0 -0.586314 3.205586 0.341076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346958 0.000000 3 C 2.467246 1.472924 0.000000 4 C 2.870813 2.524310 1.487171 0.000000 5 C 2.437151 2.833201 2.525368 1.472794 0.000000 6 C 1.458338 2.439492 2.873957 2.467587 1.346827 7 H 4.043011 2.703919 2.137082 3.486191 4.658932 8 H 1.089363 2.133645 3.469082 3.958164 3.392964 9 H 2.130159 1.090131 2.188504 3.496357 3.923153 10 C 3.674695 2.444198 1.345200 2.487016 3.777395 11 C 4.209589 3.773309 2.484840 1.343548 2.442235 12 H 3.441716 3.923333 3.496585 2.187293 1.090302 13 H 2.184333 3.394381 3.960707 3.469362 2.134254 14 H 4.909439 4.211529 2.772268 2.144010 3.454678 15 O 4.536411 3.761601 3.601612 4.277226 5.046296 16 O 5.386542 4.592843 3.569991 3.549620 4.666076 17 S 4.885348 3.951708 3.252678 3.768193 4.845981 18 H 4.597130 3.453476 2.141683 2.770648 4.211522 19 H 4.870253 4.657819 3.486181 2.137828 2.704291 6 7 8 9 10 6 C 0.000000 7 H 4.873898 0.000000 8 H 2.184329 4.765366 0.000000 9 H 3.442920 2.446585 2.492631 0.000000 10 C 4.216212 1.079613 4.573952 2.644347 0.000000 11 C 3.671807 4.024088 5.294760 4.649432 2.945296 12 H 2.130741 5.606036 4.306209 5.013254 4.652572 13 H 1.088634 5.930576 2.458785 4.306097 5.301342 14 H 4.598036 3.731354 5.990353 4.912563 2.710586 15 O 5.153398 3.673436 5.080486 3.728881 3.591265 16 O 5.431198 3.975042 6.288948 4.990877 3.359330 17 S 5.296118 3.235883 5.652327 4.084477 2.945259 18 H 4.911922 1.801868 5.558688 3.724780 1.080500 19 H 4.042292 5.103911 5.927127 5.605497 4.024749 11 12 13 14 15 11 C 0.000000 12 H 2.641577 0.000000 13 H 4.571227 2.495211 0.000000 14 H 1.082220 3.723776 5.559111 0.000000 15 O 4.714081 5.842076 6.009264 4.617506 0.000000 16 O 3.169441 5.125077 6.367576 2.723062 2.629676 17 S 3.852748 5.546680 6.259440 3.509048 1.407216 18 H 2.709558 4.911400 5.993168 2.113419 4.067461 19 H 1.080617 2.444980 4.764850 1.800825 5.514113 16 17 18 19 16 O 0.000000 17 S 1.408729 0.000000 18 H 3.121848 3.074784 0.000000 19 H 3.770994 4.665624 3.729314 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5115069 0.6676325 0.5774214 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9379609691 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\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) = -0.129781617011E-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 -0.000032104 0.000023039 -0.000002775 2 6 0.000004490 0.000014043 -0.000098045 3 6 -0.000038167 0.000027744 -0.000042653 4 6 -0.000086057 0.000059272 -0.000030270 5 6 -0.000155267 0.000017121 0.000140860 6 6 -0.000146788 -0.000031735 0.000138260 7 1 -0.000002474 0.000007371 -0.000002052 8 1 0.000000663 0.000006469 -0.000002923 9 1 0.000000170 0.000024397 -0.000023324 10 6 -0.000061014 0.000062394 -0.000013685 11 6 -0.000050550 -0.000010350 -0.000144582 12 1 -0.000008974 -0.000021007 0.000029400 13 1 -0.000000573 -0.000009548 0.000032071 14 1 -0.000025526 -0.000002394 -0.000038143 15 8 0.000091811 0.000055676 -0.000077678 16 8 0.000248458 -0.000105088 0.000142901 17 16 0.000278235 -0.000117878 0.000000866 18 1 -0.000012140 0.000002913 -0.000000100 19 1 -0.000004190 -0.000002440 -0.000008128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278235 RMS 0.000078668 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 29 Maximum DWI gradient std dev = 0.058108451 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 9.30052 # 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 -2.546628 -1.209843 -0.287566 2 6 0 -1.446696 -1.368907 0.473440 3 6 0 -0.662182 -0.221492 0.960851 4 6 0 -1.059302 1.125255 0.470654 5 6 0 -2.308944 1.215686 -0.303607 6 6 0 -3.004640 0.121507 -0.667922 7 1 0 0.648180 -1.385395 2.183656 8 1 0 -3.128109 -2.059238 -0.644062 9 1 0 -1.092665 -2.358236 0.763668 10 6 0 0.362441 -0.413306 1.810961 11 6 0 -0.316494 2.223772 0.686230 12 1 0 -2.635445 2.218298 -0.580845 13 1 0 -3.920361 0.187445 -1.252923 14 1 0 0.631869 2.217701 1.207715 15 8 0 1.881782 -1.452779 -1.281943 16 8 0 2.376286 1.001499 -0.476824 17 16 0 2.279909 -0.403183 -0.433493 18 1 0 0.948092 0.390657 2.233021 19 1 0 -0.591559 3.206570 0.331072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.467087 1.472953 0.000000 4 C 2.870491 2.524070 1.487187 0.000000 5 C 2.437199 2.833266 2.525106 1.472842 0.000000 6 C 1.458402 2.439515 2.873614 2.467429 1.346828 7 H 4.042840 2.704370 2.137048 3.486150 4.657970 8 H 1.089349 2.133664 3.468984 3.957720 3.392944 9 H 2.130237 1.090111 2.188578 3.495953 3.923179 10 C 3.674366 2.444404 1.345114 2.486955 3.776415 11 C 4.208502 3.772264 2.484801 1.343494 2.442514 12 H 3.441810 3.923351 3.496165 2.187377 1.090273 13 H 2.184369 3.394345 3.960272 3.469274 2.134278 14 H 4.907827 4.209910 2.772214 2.144005 3.454925 15 O 4.545175 3.763930 3.608039 4.285771 5.063599 16 O 5.400087 4.597501 3.576997 3.565992 4.693321 17 S 4.895657 3.955090 3.260845 3.782055 4.867770 18 H 4.596523 3.453577 2.141524 2.770415 4.209921 19 H 4.869261 4.656878 3.486146 2.137788 2.704782 6 7 8 9 10 6 C 0.000000 7 H 4.872920 0.000000 8 H 2.184367 4.765545 0.000000 9 H 3.442996 2.448128 2.492817 0.000000 10 C 4.215224 1.079586 4.573857 2.645167 0.000000 11 C 3.671427 4.024794 5.293301 4.647929 2.946210 12 H 2.130827 5.604575 4.306278 5.013238 4.651171 13 H 1.088632 5.929205 2.458853 4.306158 5.300064 14 H 4.597417 3.732965 5.988215 4.910234 2.712691 15 O 5.170350 3.679224 5.086620 3.721789 3.599299 16 O 5.455756 3.970110 6.300353 4.986007 3.360239 17 S 5.315705 3.236781 5.659817 4.077951 2.952009 18 H 4.910397 1.801873 5.558328 3.725601 1.080499 19 H 4.042099 5.104426 5.925682 5.604044 4.025380 11 12 13 14 15 11 C 0.000000 12 H 2.642544 0.000000 13 H 4.571083 2.495409 0.000000 14 H 1.082301 3.724820 5.558729 0.000000 15 O 4.714144 5.862908 6.029597 4.607938 0.000000 16 O 3.177690 5.158378 6.396310 2.712897 2.629873 17 S 3.859532 5.572664 6.282011 3.504088 1.407133 18 H 2.711466 4.909159 5.991238 2.118806 4.077377 19 H 1.080596 2.446577 4.764984 1.800872 5.516227 16 17 18 19 16 O 0.000000 17 S 1.408652 0.000000 18 H 3.123480 3.084512 0.000000 19 H 3.784592 4.675490 3.730589 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5158098 0.6642276 0.5743146 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7659391295 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\IRC.chk" B after Tr= -0.000439 0.000133 -0.000153 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) = -0.130187368182E-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 -0.000034627 0.000024855 0.000002652 2 6 -0.000002449 0.000011915 -0.000098573 3 6 -0.000034497 0.000023451 -0.000045470 4 6 -0.000073857 0.000062840 -0.000036422 5 6 -0.000141267 0.000018028 0.000140756 6 6 -0.000143973 -0.000030374 0.000140085 7 1 -0.000002453 0.000006295 -0.000002242 8 1 -0.000000412 0.000006206 -0.000002352 9 1 -0.000001237 0.000024315 -0.000023268 10 6 -0.000056722 0.000053782 -0.000018032 11 6 -0.000038700 -0.000026333 -0.000157352 12 1 -0.000006699 -0.000020988 0.000029378 13 1 0.000001779 -0.000009424 0.000033590 14 1 -0.000028266 -0.000004524 -0.000041147 15 8 0.000092451 0.000061126 -0.000071682 16 8 0.000220720 -0.000095178 0.000149509 17 16 0.000264063 -0.000105205 0.000010735 18 1 -0.000011231 0.000002313 -0.000000666 19 1 -0.000002622 -0.000003101 -0.000009499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264063 RMS 0.000075625 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 31 Maximum DWI gradient std dev = 0.064824591 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 9.56617 # 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 -2.550206 -1.209929 -0.287559 2 6 0 -1.445537 -1.368218 0.466713 3 6 0 -0.664620 -0.219636 0.957228 4 6 0 -1.064769 1.126685 0.468283 5 6 0 -2.321964 1.216601 -0.293805 6 6 0 -3.016656 0.121536 -0.657377 7 1 0 0.645980 -1.381291 2.181849 8 1 0 -3.129527 -2.059925 -0.646089 9 1 0 -1.085169 -2.357426 0.749364 10 6 0 0.358337 -0.409612 1.809618 11 6 0 -0.317953 2.224403 0.673479 12 1 0 -2.654461 2.219342 -0.563212 13 1 0 -3.937709 0.186738 -1.234023 14 1 0 0.636413 2.217728 1.184081 15 8 0 1.886884 -1.450256 -1.286878 16 8 0 2.388822 0.998049 -0.467694 17 16 0 2.287679 -0.406469 -0.432667 18 1 0 0.940745 0.395559 2.233858 19 1 0 -0.595441 3.206971 0.319634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346950 0.000000 3 C 2.466903 1.472982 0.000000 4 C 2.870119 2.523792 1.487201 0.000000 5 C 2.437248 2.833337 2.524806 1.472889 0.000000 6 C 1.458471 2.439541 2.873225 2.467245 1.346830 7 H 4.042640 2.704866 2.137010 3.486103 4.656886 8 H 1.089335 2.133685 3.468870 3.957213 3.392917 9 H 2.130327 1.090087 2.188657 3.495491 3.923204 10 C 3.674000 2.444643 1.345028 2.486890 3.775311 11 C 4.207277 3.771090 2.484756 1.343437 2.442818 12 H 3.441911 3.923369 3.495685 2.187464 1.090240 13 H 2.184407 3.394306 3.959777 3.469168 2.134306 14 H 4.906026 4.208104 2.772163 2.144006 3.455198 15 O 4.554576 3.766542 3.613946 4.293422 5.080622 16 O 5.413096 4.601591 3.582829 3.580488 4.719058 17 S 4.906295 3.958629 3.268452 3.794889 4.889012 18 H 4.595854 3.453701 2.141365 2.770178 4.208142 19 H 4.868140 4.655818 3.486107 2.137745 2.705320 6 7 8 9 10 6 C 0.000000 7 H 4.871816 0.000000 8 H 2.184408 4.765735 0.000000 9 H 3.443082 2.449843 2.493030 0.000000 10 C 4.214115 1.079561 4.573754 2.646097 0.000000 11 C 3.670998 4.025590 5.291661 4.646239 2.947239 12 H 2.130926 5.602930 4.306354 5.013216 4.649589 13 H 1.088627 5.927655 2.458926 4.306225 5.298622 14 H 4.596728 3.734778 5.985829 4.907633 2.715058 15 O 5.187631 3.684652 5.093789 3.715150 3.606617 16 O 5.479366 3.964699 6.311514 4.980870 3.360139 17 S 5.335284 3.237460 5.667944 4.071798 2.958076 18 H 4.908702 1.801884 5.557932 3.726523 1.080500 19 H 4.041874 5.105009 5.924053 5.602411 4.026092 11 12 13 14 15 11 C 0.000000 12 H 2.643614 0.000000 13 H 4.570916 2.495635 0.000000 14 H 1.082393 3.725975 5.558304 0.000000 15 O 4.712475 5.883321 6.050490 4.596023 0.000000 16 O 3.183214 5.189931 6.424211 2.699428 2.630058 17 S 3.864500 5.597917 6.304722 3.496707 1.407056 18 H 2.713628 4.906658 5.989083 2.124841 4.086293 19 H 1.080576 2.448344 4.765124 1.800926 5.516574 16 17 18 19 16 O 0.000000 17 S 1.408590 0.000000 18 H 3.123829 3.093191 0.000000 19 H 3.795398 4.683512 3.732045 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5206512 0.6609652 0.5713482 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6124770978 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\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) = -0.130581075554E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-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 -0.000037094 0.000026084 0.000008086 2 6 -0.000009360 0.000009989 -0.000098863 3 6 -0.000031394 0.000019754 -0.000048241 4 6 -0.000062544 0.000066544 -0.000042039 5 6 -0.000128396 0.000018769 0.000140456 6 6 -0.000141439 -0.000028404 0.000141820 7 1 -0.000002425 0.000005303 -0.000002447 8 1 -0.000001394 0.000005850 -0.000001753 9 1 -0.000002484 0.000023864 -0.000023070 10 6 -0.000052516 0.000045867 -0.000022385 11 6 -0.000029124 -0.000041440 -0.000168834 12 1 -0.000004724 -0.000020617 0.000029172 13 1 0.000003945 -0.000009159 0.000034900 14 1 -0.000030881 -0.000006516 -0.000043635 15 8 0.000093404 0.000066050 -0.000066560 16 8 0.000195943 -0.000086445 0.000155692 17 16 0.000252081 -0.000093614 0.000019655 18 1 -0.000010275 0.000001877 -0.000001197 19 1 -0.000001325 -0.000003755 -0.000010754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252081 RMS 0.000073399 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.070752464 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 9.83183 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001464 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005408 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00765 -9.83183 2 -0.00761 -9.56617 3 -0.00757 -9.30052 4 -0.00753 -9.03488 5 -0.00748 -8.76923 6 -0.00744 -8.50358 7 -0.00739 -8.23791 8 -0.00733 -7.97223 9 -0.00727 -7.70653 10 -0.00721 -7.44082 11 -0.00714 -7.17510 12 -0.00706 -6.90936 13 -0.00698 -6.64362 14 -0.00689 -6.37788 15 -0.00678 -6.11213 16 -0.00667 -5.84638 17 -0.00655 -5.58063 18 -0.00642 -5.31488 19 -0.00627 -5.04913 20 -0.00611 -4.78338 21 -0.00593 -4.51763 22 -0.00574 -4.25188 23 -0.00552 -3.98613 24 -0.00529 -3.72038 25 -0.00503 -3.45462 26 -0.00474 -3.18887 27 -0.00442 -2.92312 28 -0.00407 -2.65737 29 -0.00369 -2.39162 30 -0.00327 -2.12587 31 -0.00282 -1.86012 32 -0.00234 -1.59437 33 -0.00185 -1.32862 34 -0.00135 -1.06288 35 -0.00087 -0.79714 36 -0.00044 -0.53141 37 -0.00013 -0.26571 38 0.00000 0.00000 39 -0.00018 0.26572 40 -0.00080 0.53138 41 -0.00207 0.79708 42 -0.00416 1.06281 43 -0.00722 1.32855 44 -0.01128 1.59430 45 -0.01623 1.86006 46 -0.02188 2.12582 47 -0.02795 2.39159 48 -0.03415 2.65734 49 -0.04018 2.92309 50 -0.04574 3.18879 51 -0.05056 3.45435 52 -0.05446 3.71955 53 -0.05742 3.98410 54 -0.05964 4.24845 55 -0.06132 4.51298 56 -0.06263 4.77755 57 -0.06370 5.04250 58 -0.06462 5.30783 59 -0.06543 5.57332 60 -0.06614 5.83888 61 -0.06677 6.10446 62 -0.06733 6.37006 63 -0.06783 6.63567 64 -0.06829 6.90130 65 -0.06870 7.16696 66 -0.06907 7.43265 67 -0.06941 7.69835 68 -0.06972 7.96408 69 -0.06999 8.22982 70 -0.07024 8.49557 71 -0.07047 8.76132 72 -0.07067 9.02709 73 -0.07085 9.29286 74 -0.07101 9.55863 75 -0.07115 9.82441 76 -0.07127 10.09019 77 -0.07138 10.35596 78 -0.07147 10.62173 79 -0.07155 10.88749 80 -0.07161 11.15325 81 -0.07167 11.41900 82 -0.07172 11.68476 83 -0.07176 11.95052 84 -0.07180 12.21628 -------------------------------------------------------------------------- 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 -2.550206 -1.209929 -0.287559 2 6 0 -1.445537 -1.368218 0.466713 3 6 0 -0.664620 -0.219636 0.957228 4 6 0 -1.064769 1.126685 0.468283 5 6 0 -2.321964 1.216601 -0.293805 6 6 0 -3.016656 0.121536 -0.657377 7 1 0 0.645980 -1.381291 2.181849 8 1 0 -3.129527 -2.059925 -0.646089 9 1 0 -1.085169 -2.357426 0.749364 10 6 0 0.358337 -0.409612 1.809618 11 6 0 -0.317953 2.224403 0.673479 12 1 0 -2.654461 2.219342 -0.563212 13 1 0 -3.937709 0.186738 -1.234023 14 1 0 0.636413 2.217728 1.184081 15 8 0 1.886884 -1.450256 -1.286878 16 8 0 2.388822 0.998049 -0.467694 17 16 0 2.287679 -0.406469 -0.432667 18 1 0 0.940745 0.395559 2.233858 19 1 0 -0.595441 3.206971 0.319634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346950 0.000000 3 C 2.466903 1.472982 0.000000 4 C 2.870119 2.523792 1.487201 0.000000 5 C 2.437248 2.833337 2.524806 1.472889 0.000000 6 C 1.458471 2.439541 2.873225 2.467245 1.346830 7 H 4.042640 2.704866 2.137010 3.486103 4.656886 8 H 1.089335 2.133685 3.468870 3.957213 3.392917 9 H 2.130327 1.090087 2.188657 3.495491 3.923204 10 C 3.674000 2.444643 1.345028 2.486890 3.775311 11 C 4.207277 3.771090 2.484756 1.343437 2.442818 12 H 3.441911 3.923369 3.495685 2.187464 1.090240 13 H 2.184407 3.394306 3.959777 3.469168 2.134306 14 H 4.906026 4.208104 2.772163 2.144006 3.455198 15 O 4.554576 3.766542 3.613946 4.293422 5.080622 16 O 5.413096 4.601591 3.582829 3.580488 4.719058 17 S 4.906295 3.958629 3.268452 3.794889 4.889012 18 H 4.595854 3.453701 2.141365 2.770178 4.208142 19 H 4.868140 4.655818 3.486107 2.137745 2.705320 6 7 8 9 10 6 C 0.000000 7 H 4.871816 0.000000 8 H 2.184408 4.765735 0.000000 9 H 3.443082 2.449843 2.493030 0.000000 10 C 4.214115 1.079561 4.573754 2.646097 0.000000 11 C 3.670998 4.025590 5.291661 4.646239 2.947239 12 H 2.130926 5.602930 4.306354 5.013216 4.649589 13 H 1.088627 5.927655 2.458926 4.306225 5.298622 14 H 4.596728 3.734778 5.985829 4.907633 2.715058 15 O 5.187631 3.684652 5.093789 3.715150 3.606617 16 O 5.479366 3.964699 6.311514 4.980870 3.360139 17 S 5.335284 3.237460 5.667944 4.071798 2.958076 18 H 4.908702 1.801884 5.557932 3.726523 1.080500 19 H 4.041874 5.105009 5.924053 5.602411 4.026092 11 12 13 14 15 11 C 0.000000 12 H 2.643614 0.000000 13 H 4.570916 2.495635 0.000000 14 H 1.082393 3.725975 5.558304 0.000000 15 O 4.712475 5.883321 6.050490 4.596023 0.000000 16 O 3.183214 5.189931 6.424211 2.699428 2.630058 17 S 3.864500 5.597917 6.304722 3.496707 1.407056 18 H 2.713628 4.906658 5.989083 2.124841 4.086293 19 H 1.080576 2.448344 4.765124 1.800926 5.516574 16 17 18 19 16 O 0.000000 17 S 1.408590 0.000000 18 H 3.123829 3.093191 0.000000 19 H 3.795398 4.683512 3.732045 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5206512 0.6609652 0.5713482 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18659 -1.11843 -1.09018 -1.01278 -0.99030 Alpha occ. eigenvalues -- -0.90303 -0.83589 -0.76733 -0.73671 -0.71991 Alpha occ. eigenvalues -- -0.62809 -0.60558 -0.59299 -0.56112 -0.54510 Alpha occ. eigenvalues -- -0.54125 -0.52735 -0.52364 -0.50841 -0.49100 Alpha occ. eigenvalues -- -0.48655 -0.44860 -0.44032 -0.43998 -0.42681 Alpha occ. eigenvalues -- -0.40058 -0.39697 -0.35204 -0.31919 Alpha virt. eigenvalues -- -0.02976 -0.01290 0.01531 0.03718 0.03973 Alpha virt. eigenvalues -- 0.09352 0.11225 0.13954 0.14317 0.15385 Alpha virt. eigenvalues -- 0.16796 0.18938 0.19573 0.19906 0.21106 Alpha virt. eigenvalues -- 0.21447 0.21705 0.22045 0.22288 0.22488 Alpha virt. eigenvalues -- 0.22668 0.22791 0.23884 0.30516 0.31330 Alpha virt. eigenvalues -- 0.31678 0.32812 0.35404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.110234 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.194932 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.901485 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.984099 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148145 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155991 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 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 0.839113 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853630 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.843953 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.428338 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.317292 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849569 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850885 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834800 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.571772 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.582265 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.855094 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834479 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.843924 Mulliken charges: 1 1 C -0.110234 2 C -0.194932 3 C 0.098515 4 C 0.015901 5 C -0.148145 6 C -0.155991 7 H 0.160887 8 H 0.146370 9 H 0.156047 10 C -0.428338 11 C -0.317292 12 H 0.150431 13 H 0.149115 14 H 0.165200 15 O -0.571772 16 O -0.582265 17 S 1.144906 18 H 0.165521 19 H 0.156076 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.036137 2 C -0.038885 3 C 0.098515 4 C 0.015901 5 C 0.002286 6 C -0.006876 10 C -0.101930 11 C 0.003984 15 O -0.571772 16 O -0.582265 17 S 1.144906 APT charges: 1 1 C -0.110234 2 C -0.194932 3 C 0.098515 4 C 0.015901 5 C -0.148145 6 C -0.155991 7 H 0.160887 8 H 0.146370 9 H 0.156047 10 C -0.428338 11 C -0.317292 12 H 0.150431 13 H 0.149115 14 H 0.165200 15 O -0.571772 16 O -0.582265 17 S 1.144906 18 H 0.165521 19 H 0.156076 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.036137 2 C -0.038885 3 C 0.098515 4 C 0.015901 5 C 0.002286 6 C -0.006876 10 C -0.101930 11 C 0.003984 15 O -0.571772 16 O -0.582265 17 S 1.144906 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1276 Y= 0.2629 Z= 1.4869 Tot= 1.5153 N-N= 3.286124770978D+02 E-N=-5.858652457222D+02 KE=-3.419244664170D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.541 17.860 120.040 34.993 10.030 44.923 This type of calculation cannot be archived. IF YOU BELIEVE CERTAIN WORDS, YOU BELIEVE THEIR HIDDEN ARGUMENTS. WHEN YOU BELIEVE SOMETHING IS RIGHT OR WRONG, TRUE OR FALSE, YOU BELIEVE THE ASSUMPTIONS IN THE WORDS WHICH EXPRESS THE ARGUMENTS. SUCH ASSUMPTIONS ARE OFTEN FULL OF HOLES, BUT REMAIN MOST PRECIOUS TO THE CONVINCED. -- THE OPEN-ENDED PROOF FROM THE PANOPLIA PROPHETICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 2 hours 25 minutes 23.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 14:21:14 2017.